Known targets — ChEMBL curated mechanism
ABL1ACEACHEACVR1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALKAVPR1AAVPR2BCHEBCRCA2CACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCASRCCR5CDK4CDK6CFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNA3CHRNA7CHRNB1CHRNB4CHRNDCHRNECHRNGCOXFA4COXFA4L2CRBNCSF1RCUL4ACYP19A1DDB1DPP4DRD1DRD2DRD3DRD4EDNRAEGFREML4ERBB2ERBB4ESR1ESR2FGFR1FGFR3FLT1FLT3FLT4GAAGABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGHSRGLAGNRHRGPD2GRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BGSTP1HCN4HCRTR1HCRTR2HDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HRH2HRH3HSD11B1HSP90AA1HSP90AB1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IMPDH1IMPDH2ITGA2BITGB3ITKJAK1JAK2KCNA1KCNA10KCNA2KCNA3KCNA4KCNA5KCNA6KCNA7KCNB1KCNB2KCNC1KCNC2KCNC3KCNC4KCND1KCND2KCND3KCNF1KCNG1KCNG2KCNG3KCNG4KCNH1KCNH2KCNH3KCNH4KCNH5KCNH6KCNH7KCNH8KCNJ2KCNJ3KCNJ5KCNK3KCNK9KCNQ1KCNQ2KCNQ3KCNQ4KCNQ5KCNS1KCNS2KCNS3KCNV1KCNV2KDRKITKLKB1LCKMMAOAMAOBMAPK14METMMP1MMP13MMP7MMP8MT-ND1MT-ND2MT-ND3MT-ND4MT-ND4LMT-ND5MT-ND6NDUFA1NDUFA10NDUFA11NDUFA12NDUFA13NDUFA2NDUFA3NDUFA5NDUFA6NDUFA7NDUFA8NDUFA9NDUFAB1NDUFAF1NDUFAF2NDUFAF3NDUFAF4NDUFB1NDUFB10NDUFB11NDUFB2NDUFB3NDUFB4NDUFB5NDUFB6NDUFB7NDUFB8NDUFB9NDUFC1NDUFC2NDUFS1NDUFS2NDUFS3NDUFS4NDUFS5NDUFS6NDUFS7NDUFS8NDUFV1NDUFV2NDUFV3NR3C1NS5ANTRK1NTRK2NTRK3ODC1OPRD1OPRK1OPRM1P2RY12PAHPARP1PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDE5APDE7APDE7BPDE8APDE8BPDGFRAPDGFRBPIK3CAPIK3CDPNPPOLA1POLA2POLD1POLD2POLD3POLD4POLEPOLE2POLE3PPARGPRIM1PRIM2PRKCAPRKCBPRKCDPRKCEPRKCGPRKCHPRKCIPRKCQPRKCZPRKD1PRKD3PTGS1PTGS2RBX1RENRETROCK1ROCK2RPE65RRM1RRM2RRM2BS1PR1S1PR2S1PR3S1PR4S1PR5SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC18A2SLC6A1SLC6A2SLC6A3SLC6A4SLC9A3SRCTACR1TOP1TOP2ATOP2BTTRTYMPdacAdacBdacCembAfolAftsIgyrAgyrBmrcAmrcBmrdAparCparEpolrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Bunitrolol. 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 | |
|---|---|---|---|---|
| ▸ | HTR1A known ✓ | P08908 | 2/20 | 0.97 |
| ▸ | ADRA2A known ✓ | P08913 | 2/20 | 0.97 |
| ▸ | ADRA2B known ✓ | P18089 | 1/20 | 0.97 |
| ▸ | MAOA known ✓ | P21397 | 1/20 | 0.97 |
| ▸ | HTR2B known ✓ | P41595 | 1/20 | 0.97 |
| ▸ | ADRB2 known ✓ | P07550 | 5/20 | 0.65 |
| ▸ | CASR known ✓ | P41180 | 4/20 | 0.65 |
| ▸ | SLC6A2 known ✓ | P23975 | 3/20 | 0.65 |
| ▸ | SLC6A4 known ✓ | P31645 | 3/20 | 0.65 |
| ▸ | KCNH2 known ✓ | Q12809 | 3/20 | 0.65 |
| ▸ | SLC6A3 known ✓ | Q01959 | 2/20 | 0.65 |
| ▸ | ADRB3 known ✓ | P13945 | 1/20 | 0.65 |
| ▸ | ADRB1 known ✓ | P08588 | 1/20 | 0.61 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.56 |
| ▸ | DRD1 known ✓ | P21728 | 1/20 | 0.56 |
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.56 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.56 |
| ▸ | OPRM1 known ✓ | P35372 | 1/20 | 0.56 |
| ▸ | DRD3 known ✓ | P35462 | 1/20 | 0.56 |
| ▸ | MAPT | P10636 | 1/20 | 0.66 |
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 | |
|---|---|---|---|---|
| Bunitrolol SCHEMBL6061096 | 1.00 | HTR1A (0.97) | HTR1AADRA2AADRA2BMAOAHTR2B | |
| Bunitrolol SCHEMBL142696 | 1.00 | HTR1A (0.97) | HTR1AADRA2AADRA2BMAOAHTR2B | |
| Bunitrolol SCHEMBL6506350 | 0.99 | HTR1A (1.00) | HTR1AADRA2AADRA2BMAOAHTR2B | |
| Bunitrolol SCHEMBL34721 | 0.99 | HTR1A (1.00) | HTR1AADRA2AADRA2BMAOAHTR2B | |
| Bunitrolol SCHEMBL29354749 | 0.99 | HTR1A (1.00) | HTR1AADRA2AADRA2BMAOAHTR2B | |
| Bunitrolol SCHEMBL34720 | 0.99 | HTR1A (1.00) | HTR1AADRA2AADRA2BMAOAHTR2B | |
| SCHEMBL10650914 | 0.88 | HTR1A (0.81) | HTR1AADRA2AADRA2BMAOAHTR2B | |
| Penirolol SCHEMBL1254596 | 0.87 | HTR1A (0.79) | HTR1AADRA2AADRA2BMAOAHTR2B | |
| SCHEMBL11747215 | 0.87 | HTR1A (0.79) | HTR1AADRA2AADRA2BMAOAHTR2B | |
| SCHEMBL10592687 | 0.87 | HTR1A (0.78) | HTR1AADRA2AADRA2BMAOAHTR2B |
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 295 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-7807701-B2 | Dibenzylamine compounds and pharmaceutical use thereof | JAPAN TOBACCO INC. (JP) | 2010-10-05 | — | — | US | claimed |
| US-20100158996-A1 | ESTER COMPOUND AND MEDICAL USE THEREOF | JAPAN TOBACCO INC. | 2010-06-24 | — | — | US | claimed |
| US-7625948-B2 | Ester compound and medicinal use thereof | JAPAN TOBACCO INC. (JP) | 2009-12-01 | — | — | US | claimed |
| US-20080146620-A1 | Dibenzylamine Compounds and Pharmaceutical Use Thereof | JAPAN TOBACCO INC. (JP) | 2008-06-19 | — | — | US | claimed |
| US-7332514-B2 | Dibenzylamine compound and medicinal use thereof | JAPAN TOBACCO INC. (JP) | 2008-02-19 | — | — | US | claimed |
| EP-1884513-A1 | PYRAZOLE COMPOUND AND THERAPEUTIC AGENT FOR DIABETES COMPRISING THE SAME | Japan Tobacco, Inc. (JP) | 2008-02-06 | — | — | EP | claimed |
| EP-1829858-A2 | Dibenzylamine compounds and pharmaceutical use thereof | Japan Tobacco, Inc. (JP) | 2007-09-05 | — | — | EP | claimed |
| EP-1533292-B1 | DIBENZYLAMINE COMPOUND AND MEDICINAL USE THEREOF | JAPAN TOBACCO INC (JP) | 2007-02-14 | — | — | EP | claimed |
| US-20070032529-A1 | Pyrazole compounds and their use as antidiabetes agents | JAPAN TOBACCO INC. (JP) | 2007-02-08 | — | — | US | claimed |
| US-20070027093-A1 | Anorectic | JAPAN TOBACCO INC. (JP) | 2007-02-01 | — | — | US | claimed |
| EP-0312291-A2 | Di-or tripeptide renin inhibitors containing lactam conformational restriction in ACHPA | MERCK & CO. INC. (US) | 1989-04-19 | — | — | EP | claimed |
| EP-0312157-A2 | Tetrapeptide renin inhibitors having a novel c-terminal amino acid | MERCK & CO. INC. (US) | 1989-04-19 | — | — | EP | claimed |
| EP-0312283-A2 | Di-or tripeptide renin inhibitors containing lactam conformational restrictions in ACHPA | MERCK & CO. INC. (US) | 1989-04-19 | — | — | EP | claimed |
| EP-0312158-A2 | Tetrapeptide renin inhibitors having novel c-terminal amino acid amide | MERCK & CO. INC. (US) | 1989-04-19 | — | — | EP | claimed |
| US-4782043-A | HYPOTENSIVES | MERCK & CO., INC. (US) | 1988-11-01 | — | — | US | claimed |
| EP-0278158-A2 | Renin inhibitors containing phenylalanyl-histidine replacements | MERCK & CO. INC. (US) | 1988-08-17 | — | — | EP | claimed |
| EP-0189861-A2 | Percutaneous absorption accelerator for ionic water-soluble medicine | SHOWA DENKO KABUSHIKI KAISHA (JP) | 1986-08-06 | — | — | EP | claimed |
| EP-0163237-A2 | Di- and tri-peptidal renin inhibitors | MERCK & CO. INC. (US) | 1985-12-04 | — | — | EP | claimed |
| EP-0157409-A2 | Renin inhibitors containing 2-substituted statine | MERCK & CO. INC. (US) | 1985-10-09 | — | — | EP | claimed |
| EP-0129189-A2 | Renin inhibitors containing a C-terminal amide cycle and compositions and combinations containing the same | MERCK & CO. INC. (US) | 1984-12-27 | — | — | EP | claimed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (4 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-20070027093-A1 | Anorectic | DGAT1, DGAT2, GPR119 | HTR1A 3326/4885ADRA2A 1865/4885ADRA2B 2537/4885 |
| US-20080146620-A1 | Dibenzylamine Compounds and Pharmaceutical Use Thereof | CETP, PCSK9, CES1 | HTR1A 1359/4885ADRA2A 1246/4885ADRA2B 462/4885 |
| US-20100158996-A1 | ESTER COMPOUND AND MEDICAL USE THEREOF | LIPC, CES1, MTTP | HTR1A 1850/4885ADRA2A 2511/4885ADRA2B 1664/4885 |
| US-20070032529-A1 | Pyrazole compounds and their use as antidiabetes agents | PYGL, GYS2, AGL | HTR1A 4587/4885ADRA2A 2482/4885ADRA2B 2664/4885 |
“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.