Known targets — ChEMBL curated mechanism
ABL1ACEACHEACVR1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALKAVPR1AAVPR2BCHEBCRCA2CACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCASRCCR5CDK4CDK6CFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNA3CHRNA7CHRNB1CHRNB4CHRNDCHRNECHRNGCOXFA4COXFA4L2CRBNCSF1RCUL4ACYP19A1DDB1DPP4DRD1DRD2DRD3DRD4EDNRAEGFREML4ERBB2ERBB4ESR1ESR2FGFR1FGFR3FLT1FLT3FLT4GAAGABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGHSRGLAGNRHRGPD2GRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BGSTP1HCN4HCRTR1HCRTR2HDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HRH2HRH3HSD11B1HSP90AA1HSP90AB1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IMPDH1IMPDH2ITGA2BITGB3ITKJAK1JAK2KCNA1KCNA10KCNA2KCNA3KCNA4KCNA5KCNA6KCNA7KCNB1KCNB2KCNC1KCNC2KCNC3KCNC4KCND1KCND2KCND3KCNF1KCNG1KCNG2KCNG3KCNG4KCNH1KCNH2KCNH3KCNH4KCNH5KCNH6KCNH7KCNH8KCNJ2KCNJ3KCNJ5KCNK3KCNK9KCNQ1KCNQ2KCNQ3KCNQ4KCNQ5KCNS1KCNS2KCNS3KCNV1KCNV2KDRKITKLKB1LCKMMAOAMAOBMAPK14METMMP1MMP13MMP7MMP8MT-ND1MT-ND2MT-ND3MT-ND4MT-ND4LMT-ND5MT-ND6NDUFA1NDUFA10NDUFA11NDUFA12NDUFA13NDUFA2NDUFA3NDUFA5NDUFA6NDUFA7NDUFA8NDUFA9NDUFAB1NDUFAF1NDUFAF2NDUFAF3NDUFAF4NDUFB1NDUFB10NDUFB11NDUFB2NDUFB3NDUFB4NDUFB5NDUFB6NDUFB7NDUFB8NDUFB9NDUFC1NDUFC2NDUFS1NDUFS2NDUFS3NDUFS4NDUFS5NDUFS6NDUFS7NDUFS8NDUFV1NDUFV2NDUFV3NR3C1NS5ANTRK1NTRK2NTRK3ODC1OPRD1OPRK1OPRM1P2RY12PAHPARP1PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDE5APDE7APDE7BPDE8APDE8BPDGFRAPDGFRBPIK3CAPIK3CDPNPPOLA1POLA2POLD1POLD2POLD3POLD4POLEPOLE2POLE3PPARGPRIM1PRIM2PRKCAPRKCBPRKCDPRKCEPRKCGPRKCHPRKCIPRKCQPRKCZPRKD1PRKD3PTGS1PTGS2RBX1RENRETROCK1ROCK2RPE65RRM1RRM2RRM2BS1PR1S1PR2S1PR3S1PR4S1PR5SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC18A2SLC6A1SLC6A2SLC6A3SLC6A4SLC9A3SRCTACR1TOP1TOP2ATOP2BTTRTYMPdacAdacBdacCembAfolAftsIgyrAgyrBmrcAmrcBmrdAparCparEpolrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Phenylisothiocyanate. 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 | |
|---|---|---|---|---|
| ▸ | CA2 known ✓ | P00918 | 1/20 | 0.45 |
| ▸ | NR3C1 known ✓ | P04150 | 1/20 | 0.41 |
| ▸ | ADRA2A known ✓ | P08913 | 1/20 | 0.41 |
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.41 |
| ▸ | MAOA known ✓ | P21397 | 1/20 | 0.41 |
| ▸ | DRD1 known ✓ | P21728 | 1/20 | 0.41 |
| ▸ | SLC6A4 known ✓ | P31645 | 1/20 | 0.41 |
| ▸ | HTR2B known ✓ | P41595 | 1/20 | 0.41 |
| ▸ | GABRA1 known ✓ | P14867 | 1/20 | 0.37 |
| ▸ | GABRB2 known ✓ | P47870 | 1/20 | 0.37 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.35 |
| ▸ | HTR3E known ✓ | A5X5Y0 | 1/20 | 0.35 |
| ▸ | HTR3B known ✓ | O95264 | 1/20 | 0.35 |
| ▸ | HTR3A known ✓ | P46098 | 1/20 | 0.35 |
| ▸ | HTR3D known ✓ | Q70Z44 | 1/20 | 0.35 |
| ▸ | HTR3C known ✓ | Q8WXA8 | 1/20 | 0.35 |
| ▸ | MIF | P14174 | 6/20 | 0.94 |
| ▸ | P2RY6 | Q15077 | 3/20 | 0.52 |
| ▸ | CA1 | P00915 | 1/20 | 0.45 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.43 |
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 | |
|---|---|---|---|---|
| Phenylisothiocyanate SCHEMBL20984 | 0.97 | — | — | |
| Phenylisothiocyanate SCHEMBL27304859 | 0.94 | MIF (0.94) | MIFP2RY6CA1CA2ALDH1A1 | |
| Phenylisothiocyanate SCHEMBL28153525 | 0.94 | MIF (0.94) | MIFP2RY6CA1CA2ALDH1A1 | |
| Phenylisothiocyanate SCHEMBL28214195 | 0.94 | MIF (0.94) | MIFP2RY6CA1CA2ALDH1A1 | |
| Phenylisothiocyanate SCHEMBL29001974 | 0.94 | MIF (0.94) | MIFP2RY6CA1CA2ALDH1A1 | |
| Phenylisothiocyanate SCHEMBL25197976 | 0.94 | MIF (0.94) | MIFP2RY6CA1CA2ALDH1A1 | |
| Phenylisothiocyanate SCHEMBL8978101 | 0.94 | MIF (0.94) | MIFP2RY6CA1CA2ALDH1A1 | |
| Phenylisothiocyanate SCHEMBL29672744 | 0.94 | MIF (0.94) | MIFP2RY6CA1CA2ALDH1A1 | |
| Phenylisothiocyanate SCHEMBL27084010 | 0.92 | MIF (0.90) | MIFP2RY6CA1CA2ALDH1A1 | |
| Naphthalene SCHEMBL28447003 | 0.90 | MIF (0.85) | MIFP2RY6CA1CA2ALDH1A1 |
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 17 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8012975-B2 | These compounds lack a 1,4-bridging group as found in the ecteinascidins; and, have at the C-1 position a substituent selected from an amino or hydroxy group, optionally protected or derivatized; anticarcinogenic agents | PHARMA MAR, S.A. (ES) | 2011-09-06 | — | — | US | disclosed |
| US-7524956-B2 | Hemisynthetic method and new compounds | PHARMA MAR, S.A. (ES) | 2009-04-28 | — | — | US | disclosed |
| US-7410969-B2 | Antitumoral analogs of ET-743 | PHARMA MAR, S.A. (ES) | 2008-08-12 | — | — | US | disclosed |
| US-20080051407-A1 | These compounds lack a 1,4-bridging group as found in the ecteinascidins; and, have at the C-1 position a substituent selected from an amino or hydroxy group, optionally protected or derivatized; anticarcinogenic agents | PHARMA MAR, S.A., A MADRID SPAIN CORPORATION | 2008-02-28 | — | — | US | disclosed |
| US-20080045713-A1 | Hemisynthetic Method and New Compounds | PHARMA MAR, S.A. (ES) | 2008-02-21 | — | — | US | disclosed |
| EP-1496060-B1 | Antitumoral analogs of ET-743 | PHARMA MAR SA (ES) | 2007-08-01 | — | — | EP | disclosed |
| US-7247629-B2 | Antitumoral analogs of et-743 | PHARMA MAR, S.A. | 2007-07-24 | — | — | US | disclosed |
| US-7241892-B1 | Hemisynthetic method and new compounds | PHARMA MAR, S.A. (ES) | 2007-07-10 | — | — | US | disclosed |
| US-20060019960-A1 | Antitumoral analogs of ET-743 | PHARMA MAR, S.A. (ES) | 2006-01-26 | — | — | US | disclosed |
| EP-1496060-A1 | Antitumoral analogs of ET-743 | PHARMA MAR, S.A. (ES) | 2005-01-12 | — | — | EP | disclosed |
| EP-1185536-B1 | HEMISYNTHETIC METHOD AND INTERMEDIATES THEREOF | PHARMA MAR SA (ES) | 2004-11-24 | — | — | EP | disclosed |
| EP-1289999-B1 | ANTITUMORAL ANALOGS OF ET-743 | PHARMA MAR SA (ES) | 2004-11-17 | — | — | EP | disclosed |
| US-20040019056-A1 | Anititumoral analogs of et-743 | PHARMA MAR, S.A. (ES) | 2004-01-29 | — | — | US | disclosed |
| EP-1289999-A1 | ANTITUMORAL ANALOGS OF ET-743 | PHARMA MAR, S.A. (ES) | 2003-03-12 | — | — | EP | disclosed |
| EP-1185536-A2 | HEMISYNTHETIC METHOD AND INTERMEDIATES THEREOF | PHARMA MAR, S.A. (ES) | 2002-03-13 | — | — | EP | disclosed |
| WO-2001087894-A1 | ANTITUMORAL ANALOGS OF ET-743 | PHARMA MAR, S.A. (ES) | 2001-11-22 | — | — | WO | disclosed |
| WO-2000069862-A2 | HEMISYNTHETIC METHOD AND INTERMEDIATES THEREOF | PHARMA MAR, S.A. (ES) | 2000-11-23 | — | — | 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 (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-20040019056-A1 | Anititumoral analogs of et-743 | ETV1, ETV6, MATR3 | CA2 4369/4885NR3C1 4009/4885ADRA2A 4618/4885 |
| US-20080051407-A1 | These compounds lack a 1,4-bridging group as found in the ecteinascidins; and, have at the C-1 position a substituent selected from an amino or hydroxy group, optionally protected or derivatized; anticarcinogenic agents | FN1, RCN1, ERCC4 | CA2 4226/4885NR3C1 3115/4885ADRA2A 4458/4885 |
| US-20080045713-A1 | Hemisynthetic Method and New Compounds | CYP8B1, XDH, CYP4A11 | CA2 3132/4885NR3C1 1557/4885ADRA2A 2982/4885 |
| US-20060019960-A1 | Antitumoral analogs of ET-743 | ETV1, ETV6, ETF1 | CA2 4597/4885NR3C1 4581/4885ADRA2A 4730/4885 |
“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.