Known targets — ChEMBL curated mechanism
ABL1ACEACHEACVR1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALKAVPR1AAVPR2BCHEBCRCA2CACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCASRCCR5CDK4CDK6CFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNA3CHRNA7CHRNB1CHRNB4CHRNDCHRNECHRNGCOXFA4COXFA4L2CRBNCSF1RCUL4ACYP19A1DDB1DPP4DRD1DRD2DRD3DRD4EDNRAEGFREML4ERBB2ERBB4ESR1ESR2FGFR1FGFR3FLT1FLT3FLT4GAAGABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGHSRGLAGNRHRGPD2GRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BGSTP1HCN4HCRTR1HCRTR2HDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HRH2HRH3HSD11B1HSP90AA1HSP90AB1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IMPDH1IMPDH2ITGA2BITGB3ITKJAK1JAK2KCNA1KCNA10KCNA2KCNA3KCNA4KCNA5KCNA6KCNA7KCNB1KCNB2KCNC1KCNC2KCNC3KCNC4KCND1KCND2KCND3KCNF1KCNG1KCNG2KCNG3KCNG4KCNH1KCNH2KCNH3KCNH4KCNH5KCNH6KCNH7KCNH8KCNJ2KCNJ3KCNJ5KCNK3KCNK9KCNQ1KCNQ2KCNQ3KCNQ4KCNQ5KCNS1KCNS2KCNS3KCNV1KCNV2KDRKITKLKB1LCKMMAOAMAOBMAPK14METMMP1MMP13MMP7MMP8MT-ND1MT-ND2MT-ND3MT-ND4MT-ND4LMT-ND5MT-ND6NDUFA1NDUFA10NDUFA11NDUFA12NDUFA13NDUFA2NDUFA3NDUFA5NDUFA6NDUFA7NDUFA8NDUFA9NDUFAB1NDUFAF1NDUFAF2NDUFAF3NDUFAF4NDUFB1NDUFB10NDUFB11NDUFB2NDUFB3NDUFB4NDUFB5NDUFB6NDUFB7NDUFB8NDUFB9NDUFC1NDUFC2NDUFS1NDUFS2NDUFS3NDUFS4NDUFS5NDUFS6NDUFS7NDUFS8NDUFV1NDUFV2NDUFV3NR3C1NS5ANTRK1NTRK2NTRK3ODC1OPRD1OPRK1OPRM1P2RY12PAHPARP1PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDE5APDE7APDE7BPDE8APDE8BPDGFRAPDGFRBPIK3CAPIK3CDPNPPOLA1POLA2POLD1POLD2POLD3POLD4POLEPOLE2POLE3PPARGPRIM1PRIM2PRKCAPRKCBPRKCDPRKCEPRKCGPRKCHPRKCIPRKCQPRKCZPRKD1PRKD3PTGS1PTGS2RBX1RENRETROCK1ROCK2RPE65RRM1RRM2RRM2BS1PR1S1PR2S1PR3S1PR4S1PR5SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC18A2SLC6A1SLC6A2SLC6A3SLC6A4SLC9A3SRCTACR1TOP1TOP2ATOP2BTTRTYMPdacAdacBdacCembAfolAftsIgyrAgyrBmrcAmrcBmrdAparCparEpolrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Hydrochloric Acid. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | SIGMAR1 known ✓ | Q99720 | 3/20 | 0.46 |
| ▸ | GRIN2D known ✓ | O15399 | 1/20 | 0.46 |
| ▸ | GRIN3B known ✓ | O60391 | 1/20 | 0.46 |
| ▸ | DRD2 known ✓ | P14416 | 1/20 | 0.46 |
| ▸ | GRIN1 known ✓ | Q05586 | 1/20 | 0.46 |
| ▸ | GRIN2A known ✓ | Q12879 | 1/20 | 0.46 |
| ▸ | GRIN2B known ✓ | Q13224 | 1/20 | 0.46 |
| ▸ | GRIN2C known ✓ | Q14957 | 1/20 | 0.46 |
| ▸ | GRIN3A known ✓ | Q8TCU5 | 1/20 | 0.46 |
| ▸ | TACR1 known ✓ | P25103 | 1/20 | 0.41 |
| ▸ | BCHE known ✓ | P06276 | 1/20 | 0.40 |
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.40 |
| ▸ | DRD4 known ✓ | P21917 | 1/20 | 0.39 |
| ▸ | RORC | P51449 | 5/20 | 0.51 |
| ▸ | MAPT | P10636 | 2/20 | 0.44 |
| ▸ | THRB | P10828 | 1/20 | 0.44 |
| ▸ | LMNA | P02545 | 2/20 | 0.41 |
| ▸ | TP53 | P04637 | 2/20 | 0.41 |
| ▸ | BACE1 | P56817 | 1/20 | 0.40 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.40 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Hydrochloric Acid SCHEMBL5258121 | 1.00 | RORC (0.51) | RORCSIGMAR1GRIN2DGRIN3BDRD2 | |
| SCHEMBL2789725 | 0.99 | RORC (0.52) | RORCSIGMAR1GRIN2DGRIN3BDRD2 | |
| SCHEMBL264850 | 0.99 | RORC (0.52) | RORCSIGMAR1GRIN2DGRIN3BDRD2 | |
| SCHEMBL5226630 | 0.99 | RORC (0.52) | RORCSIGMAR1GRIN2DGRIN3BDRD2 | |
| SCHEMBL7018874 | 0.89 | RORC (0.47) | RORCSIGMAR1MAPTTHRBLMNA | |
| SCHEMBL265268 | 0.89 | RORC (0.47) | RORCSIGMAR1MAPTTHRBLMNA | |
| SCHEMBL265267 | 0.89 | RORC (0.47) | RORCSIGMAR1MAPTTHRBLMNA | |
| Hydrochloric Acid SCHEMBL28415156 | 0.88 | LMNA (0.47) | RORCSIGMAR1GRIN2DGRIN3BDRD2 | |
| SCHEMBL16640421 | 0.76 | RORC (0.56) | RORCGRIN2BMAPTLMNATP53 | |
| SCHEMBL28079360 | 0.76 | RORC (0.53) | RORCSIGMAR1GRIN2DGRIN3BDRD2 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 25 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6432953-B1 | — | — | None | — | — | US | disclosed |
| US-8080656-B2 | Process for the preparation of aprepitant | RANBAXY LABORATORIES LIMITED (IN) | 2011-12-20 | — | — | US | disclosed |
| EP-2266980-A1 | Polymorphic form of aprepitant intermediate | Ranbaxy Laboratories Limited (IN) | 2010-12-29 | — | — | EP | disclosed |
| US-20100004242-A1 | PROCESS FOR THE PREPARATION OF APREPITANT | RANBAXY LABORATORIES LIMITED (IN) | 2010-01-07 | — | — | US | disclosed |
| WO-2009116081-A2 | AN IMPROVED PROCESS FOR THE PREPARATION OF APREPITANT | MSN LABORATORIES LIMITED (IN) | 2009-09-24 | — | — | WO | disclosed |
| EP-1934204-A2 | PROCESS FOR PREPARATION OF APREPITANT | RANBAXY LABORATORIES, LTD. (IN) | 2008-06-25 | — | — | EP | disclosed |
| EP-0994867-B1 | POLYMORPHIC FORM OF THE TACHYKININ RECEPTOR ANTAGONIST 2-(R)-(1-(R) -(3,5-BIS(TRIFLUOROMETHYL) PHENYL)ETHOXY)-3-(S)-(4-FLUORO) PHENYL-4-(3-5 (-OXO-1H,4H-1,2,4,-TRIAZOLO) METHYLMORPHOLINE | MERCK & CO INC (US) | 2007-09-12 | — | — | EP | disclosed |
| WO-2007039883-A2 | PROCESS FOR PREPARATION OF APREPITANT | RANBAXY LABORATORIES LIMITED (IN) | 2007-04-12 | — | — | WO | disclosed |
| US-6638930-B2 | Antiinflammatory agents, analgesics, antiasthmatics, antiemitics and calcium channel blockers for angina, hypertension or ischemia | MERCK & CO. INC. | 2003-10-28 | — | — | US | disclosed |
| US-6583142-B2 | 2-(R)-(1-(R)-(3,5- bis(trifluoromethyl)phenyl)ethoxy)-3-(S)-(4-fluoro)phenyl-4-(3-(5-oxo-1H,4H -1,2,4-triazolo) methyl morpholine; antagonizing effect of substance P at its receptor site, blockade of neurokinin-1 receptors | MERCK & CO. | 2003-06-24 | — | — | US | disclosed |
| US-6229010-B1 | RECOVERING FORM I OF 2-(R)-(1-(R)-(3,5-BIS(TRIFLUOROMETHYL) -PHENYL)ETHOXY)-3-(S)-(4-FLUORO)PHENYL-4-(3-(5-OXO-1H,4H-1,2,4 -TRIAZOLO)METHYLMORPHOLINE FROM FORM II EQUILIBRATED IN ETHANOL, ISOPROPANOL, ACETONITRILE OR ISOPROPYL ACETATE | MERCK & CO., INC. | 2001-05-08 | — | — | US | disclosed |
| US-6096742-A | Polymorphic form of a tachykinin receptor antagonist | MERCK & CO., INC. (US) | 2000-08-01 | — | — | US | disclosed |
| EP-0994867-A1 | POLYMORPHIC FORM OF THE TACHYKININ RECEPTOR ANTAGONIST 2-(R)-(1-(R) -(3,5-BIS(TRIFLUOROMETHYL) PHENYL)ETHOXY)-3-(S)-(4-FLUORO) PHENYL-4-(3-5 (-OXO-1H,4H-1,2,4,-TRIAZOLO) METHYLMORPHOLINE | Merck & Co., Inc. (US) | 2000-04-26 | — | — | EP | disclosed |
| US-6048859-A | ANTIEMETIC AGENT | MERCK & CO., INC. (US) | 2000-04-11 | — | — | US | disclosed |
| US-5922706-A | TREATING INFLAMMATORY DISEASES, PAIN OR MIGRAINE, ASTHMA AND EMESIS, AND CALCIUM CHANNEL BLOCKERS USEFUL IN THE TREATMENT OF CARDIOVASCULAR DISORDERS SUCH AS ANGINA, HYPERTENSION OR ISCHEMIA | MERCK & CO., INC. (US) | 1999-07-13 | — | — | US | disclosed |
| US-5872116-A | TREATMENT OF INFLAMATION, PAIN, MIGRAINE, ASTHMA AND EMESIS | MERCK & CO., INC. (US) | 1999-02-16 | — | — | US | disclosed |
| WO-1999001444-A1 | POLYMORPHIC FORM OF THE TACHYKININ RECEPTOR ANTAGONIST 2-(R)-(1-(R) -(3,5-BIS(TRIFLUOROMETHYL) PHENYL)ETHOXY)-3-(S)-(4-FLUORO) PHENYL-4-(3-5 (-OXO-1H,4H-1,2,4,-TRIAZOLO) METHYLMORPHOLINE | MERCK & CO., INC. (US) | 1999-01-14 | — | — | WO | disclosed |
| US-5780467-A | USEFUL IN THE TREATMENT OF INFLAMMATORY DISEASES, PAIN OR MIGRAINE, ASTHMA AND EMESIS | MERCK & CO., INC. (US) | 1998-07-14 | — | — | US | disclosed |
| US-5719147-A | Morpholine and thiomorpholine tachykinin receptor antagonists | MERCK & CO., INC. (US) | 1998-02-17 | — | — | US | disclosed |
| US-5691336-A | ANTIINFLAMMATORY AGENTS; ANALGESICS; THERAPY OF ASTHMA, EMESIS | MERCK & CO., INC. (US) | 1997-11-25 | — | — | US | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20100004242-A1 | PROCESS FOR THE PREPARATION OF APREPITANT | CMA1, CYP3A5, TPSB2 | SIGMAR1 1146/4885GRIN2D 789/4885GRIN3B 513/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.