Known targets — ChEMBL curated mechanism
ABL1ACEACHEACVR1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALKAVPR1AAVPR2BCHEBCRCA2CACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCASRCCR5CDK4CDK6CFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNA3CHRNA7CHRNB1CHRNB4CHRNDCHRNECHRNGCOXFA4COXFA4L2CRBNCSF1RCUL4ACYP19A1DDB1DPP4DRD1DRD2DRD3DRD4EDNRAEGFREML4ERBB2ERBB4ESR1ESR2FGFR1FGFR3FLT1FLT3FLT4GAAGABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGHSRGLAGNRHRGPD2GRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BGSTP1HCN4HCRTR1HCRTR2HDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HRH2HRH3HSD11B1HSP90AA1HSP90AB1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IMPDH1IMPDH2ITGA2BITGB3ITKJAK1JAK2KCNA1KCNA10KCNA2KCNA3KCNA4KCNA5KCNA6KCNA7KCNB1KCNB2KCNC1KCNC2KCNC3KCNC4KCND1KCND2KCND3KCNF1KCNG1KCNG2KCNG3KCNG4KCNH1KCNH2KCNH3KCNH4KCNH5KCNH6KCNH7KCNH8KCNJ2KCNJ3KCNJ5KCNK3KCNK9KCNQ1KCNQ2KCNQ3KCNQ4KCNQ5KCNS1KCNS2KCNS3KCNV1KCNV2KDRKITKLKB1LCKMMAOAMAOBMAPK14METMMP1MMP13MMP7MMP8MT-ND1MT-ND2MT-ND3MT-ND4MT-ND4LMT-ND5MT-ND6NDUFA1NDUFA10NDUFA11NDUFA12NDUFA13NDUFA2NDUFA3NDUFA5NDUFA6NDUFA7NDUFA8NDUFA9NDUFAB1NDUFAF1NDUFAF2NDUFAF3NDUFAF4NDUFB1NDUFB10NDUFB11NDUFB2NDUFB3NDUFB4NDUFB5NDUFB6NDUFB7NDUFB8NDUFB9NDUFC1NDUFC2NDUFS1NDUFS2NDUFS3NDUFS4NDUFS5NDUFS6NDUFS7NDUFS8NDUFV1NDUFV2NDUFV3NR3C1NS5ANTRK1NTRK2NTRK3ODC1OPRD1OPRK1OPRM1P2RY12PAHPARP1PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDE5APDE7APDE7BPDE8APDE8BPDGFRAPDGFRBPIK3CAPIK3CDPNPPOLA1POLA2POLD1POLD2POLD3POLD4POLEPOLE2POLE3PPARGPRIM1PRIM2PRKCAPRKCBPRKCDPRKCEPRKCGPRKCHPRKCIPRKCQPRKCZPRKD1PRKD3PTGS1PTGS2RBX1RENRETROCK1ROCK2RPE65RRM1RRM2RRM2BS1PR1S1PR2S1PR3S1PR4S1PR5SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC18A2SLC6A1SLC6A2SLC6A3SLC6A4SLC9A3SRCTACR1TOP1TOP2ATOP2BTTRTYMPdacAdacBdacCembAfolAftsIgyrAgyrBmrcAmrcBmrdAparCparEpolrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Caldaret. 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 | |
|---|---|---|---|---|
| ▸ | HTR3A known ✓ | P46098 | 15/20 | 0.50 |
| ▸ | HTR1A known ✓ | P08908 | 14/20 | 0.50 |
| ▸ | HTR6 known ✓ | P50406 | 4/20 | 0.45 |
| ▸ | ADRB1 known ✓ | P08588 | 4/20 | 0.45 |
| ▸ | ADRB2 known ✓ | P07550 | 2/20 | 0.45 |
| ▸ | HRH2 known ✓ | P25021 | 2/20 | 0.45 |
| ▸ | HTR1B known ✓ | P28222 | 2/20 | 0.45 |
| ▸ | HTR2A known ✓ | P28223 | 2/20 | 0.45 |
| ▸ | HTR2C known ✓ | P28335 | 2/20 | 0.45 |
| ▸ | SLC6A4 known ✓ | P31645 | 2/20 | 0.45 |
| ▸ | HTR7 known ✓ | P34969 | 2/20 | 0.45 |
| ▸ | HRH1 known ✓ | P35367 | 2/20 | 0.45 |
| ▸ | HTR5A known ✓ | P47898 | 2/20 | 0.45 |
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.43 |
| ▸ | PTGS2 known ✓ | P35354 | 1/20 | 0.43 |
| ▸ | HTR3E known ✓ | A5X5Y0 | 1/20 | 0.42 |
| ▸ | HTR3B known ✓ | O95264 | 1/20 | 0.42 |
| ▸ | HTR3D known ✓ | Q70Z44 | 1/20 | 0.42 |
| ▸ | HTR3C known ✓ | Q8WXA8 | 1/20 | 0.42 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.51 |
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 | |
|---|---|---|---|---|
| Caldaret SCHEMBL1650574 | 0.98 | ALDH1A1 (0.52) | ALDH1A1HTR3AHTR1AHTR6ADRB1 | |
| Caldaret SCHEMBL2853338 | 0.97 | ALDH1A1 (0.51) | ALDH1A1HTR3AHTR1AHTR6ADRB1 | |
| Caldaret SCHEMBL3139412 | 0.97 | ALDH1A1 (0.51) | ALDH1A1HTR3AHTR1AHTR6ADRB1 | |
| Caldaret SCHEMBL29711318 | 0.97 | ALDH1A1 (0.51) | ALDH1A1HTR3AHTR1AHTR6ADRB1 | |
| Caldaret SCHEMBL3139464 | 0.90 | ALDH1A1 (0.45) | ALDH1A1HTR3AHTR1AHTR6ADRB1 | |
| SCHEMBL8636364 | 0.87 | HTR1A (0.49) | ALDH1A1HTR3AHTR1AHTR6ADRB1 | |
| SCHEMBL22542102 | 0.85 | ALDH1A1 (0.54) | ALDH1A1HTR3AHTR1AHTR6ADRB1 | |
| Caldaret SCHEMBL3139404 | 0.84 | ALDH1A1 (0.52) | ALDH1A1HTR3AHTR1AHTR6ADRB1 | |
| SCHEMBL4725678 | 0.82 | ALDH1A1 (0.51) | ALDH1A1HTR3AHTR1AHTR6ADRB1 | |
| SCHEMBL2851556 | 0.81 | NCF1 (0.46) | HTR6HTR7 |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20100004266-A1 | Salt or Solvate of 5-Methyl-2(Piperazin-1-Yl)Benzenesulfonic Acid | MITSUBISHI TANABE PHARMA CORPORATION | 2010-01-07 | — | — | US | claimed |
| EP-2048138-A1 | SALT OR SOLVATE OF 5-METHYL-2-(PIPERAZIN-1-YL)BENZENESULFONIC ACID | Mitsubishi Tanabe Pharma Corporation (JP) | 2009-04-15 | — | — | EP | claimed |
| US-20100004266-A1 | Salt or Solvate of 5-Methyl-2(Piperazin-1-Yl)Benzenesulfonic Acid | MITSUBISHI TANABE PHARMA CORPORATION | 2010-01-07 | — | — | US | disclosed |
| US-20100004266-A1 | Salt or Solvate of 5-Methyl-2(Piperazin-1-Yl)Benzenesulfonic Acid | MITSUBISHI TANABE PHARMA CORPORATION | 2010-01-07 | — | — | US | disclosed |
| EP-2048138-A1 | SALT OR SOLVATE OF 5-METHYL-2-(PIPERAZIN-1-YL)BENZENESULFONIC ACID | Mitsubishi Tanabe Pharma Corporation (JP) | 2009-04-15 | — | — | EP | disclosed |
| EP-2048138-A1 | SALT OR SOLVATE OF 5-METHYL-2-(PIPERAZIN-1-YL)BENZENESULFONIC ACID | Mitsubishi Tanabe Pharma Corporation (JP) | 2009-04-15 | — | — | EP | disclosed |
| WO-2008010567-A1 | SALT OR SOLVATE OF 5-METHYL-2-(PIPERAZIN-1-YL)BENZENESULFONIC ACID | MITSUBISHI TANABE PHARMA CORPORATION (JP) | 2008-01-24 | — | — | WO | 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-20100004266-A1 | Salt or Solvate of 5-Methyl-2(Piperazin-1-Yl)Benzenesulfonic Acid | TRPV5, TRPC5, CACNA1H | HTR3A 1584/4885HTR1A 2153/4885HTR6 889/4885 |
“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.