SCHEMBL474019

SCHEMBL474019

Cc1cc(C(=O)O)cc(C)c1C#N

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TPMT P51580 1/20 0.48
UPP1 Q16831 1/20 0.44
LMNA P02545 2/20 0.43
HCAR1 Q9BXC0 1/20 0.42
ALDH1A1 P00352 4/20 0.40
KDM4E B2RXH2 4/20 0.40
RECQL P46063 2/20 0.40
HPGD P15428 2/20 0.40
MAPT P10636 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
HSD17B10 Q99714 2/20 0.40
TTR P02766 1/20 0.40
CA12 O43570 1/20 0.39
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
CA7 P43166 1/20 0.39
CA9 Q16790 1/20 0.39
CA14 Q9ULX7 1/20 0.39
KMT2A Q03164 1/20 0.39
MYC P01106 1/20 0.39

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.

Compoundsimilaritytop predictedshared targets
SCHEMBL17664154 0.81 TSHR (0.44) UPP1LMNAALDH1A1KDM4ERECQL
SCHEMBL14448993 0.78 TPMT (0.43) TPMTHCAR1ALDH1A1HPGDHSD17B10
SCHEMBL28436529 0.76 ALDH1A1 (0.41) TPMTLMNAALDH1A1KDM4EHPGD
SCHEMBL29177259 0.75 GPR35 (0.43) UPP1LMNAALDH1A1KDM4ERECQL
SCHEMBL6137034 0.75 CA12 (0.55) LMNAALDH1A1KDM4EHPGDMAPT
SCHEMBL28430472 0.74 TRPV4 (0.50) TPMTLMNAHCAR1ALDH1A1KDM4E
SCHEMBL6819863 0.74 TTR (0.56) TPMTLMNAHCAR1ALDH1A1KDM4E
SCHEMBL17914245 0.74 ALDH1A1 (0.40) TPMTLMNAALDH1A1KDM4EHPGD
SCHEMBL1572119 0.74 TPMT (0.59) TPMTLMNAHCAR1ALDH1A1KDM4E
SCHEMBL8047467 0.74 TPMT (0.59) TPMTLMNAHCAR1ALDH1A1KDM4E

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 58 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1781661-B1 VASOPRESSIN V1A ANTAGONISTS VANTIA LTD (GB) 2017-06-07 EP disclosed
EP-1781661-B1 VASOPRESSIN V1A ANTAGONISTS VANTIA LTD (GB) 2017-06-07 EP disclosed
EP-2411365-B1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS HOFFMANN LA ROCHE (CH) 2014-03-19 EP disclosed
US-20130172335-A1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS HOFFMANN-LA ROCHE INC. (US) 2013-07-04 US disclosed
US-8450313-B2 2,3-diaryl- or heteroaryl-substituted 1,1,1-trifluoro-2-hydroxypropyl compounds HOFFMANN-LA ROCHE INC. (US) 2013-05-28 US disclosed
US-8268820-B2 2,3-diaryl- or heteroaryl-substituted 1,1,1-trifluoro-2-hydroxypropyl compounds HOFFMANN-LA ROCHE INC. (US) 2012-09-18 US disclosed
US-20120232071-A1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS HUNZIKER DANIEL (CH) 2012-09-13 US disclosed
US-8202858-B2 Vasopressin V1a antagonists VANTIA LIMITED (GB) 2012-06-19 US disclosed
US-8202858-B2 Vasopressin V1a antagonists VANTIA LIMITED (GB) 2012-06-19 US disclosed
EP-2256119-B1 Vasopressin V1a antagonists VANTIA LTD (GB) 2012-05-09 EP disclosed
WO-2004072083-A1 BENZAMIDE DERIVATIVES AS OXYTOCIN AGONISTS AND VASOPRESSIN ANTAGONISTS FERRING B.V. (NL) 2004-08-26 WO disclosed
EP-1449844-A1 benzamide derivatives as oxytocin agonists and vasopressin antagonists FERRING B.V. (NL) 2004-08-25 EP disclosed
EP-1421087-A1 DIAZACYCLOALKANES AS OXYTOCIN AGONISTS FERRING B.V. (NL) 2004-05-26 EP disclosed
EP-1399436-A2 OXYTOCIN AGONISTS Ferring BV (NL) 2004-03-24 EP disclosed
US-20040038962-A1 Fused azepine derivatives and their use as antidiuretic agents VANTIA LIMITED (GB) 2004-02-26 US disclosed
EP-1294698-A1 FUSED AZEPINE DERIVATIVES AND THEIR USE AS ANTIDIURETIC AGENTS FERRING B.V. (NL) 2003-03-26 EP disclosed
WO-2003016316-A1 DIAZACYCLOALKANES AS OXYTOCIN AGONISTS FERRING B.V. (NL) 2003-02-27 WO disclosed
WO-2003016316-A1 DIAZACYCLOALKANES AS OXYTOCIN AGONISTS FERRING B.V. (NL) 2003-02-27 WO disclosed
WO-2003000692-A2 OXYTOCIN AGONISTS FERRING BV (NL) 2003-01-03 WO disclosed
WO-2002000626-A1 FUSED AZEPINE DERIVATIVES AND THEIR USE AS ANTIDIURETIC AGENTS FERRING B.V. (NL) 2002-01-03 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 (3 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.

PatentTitleText reads most aboutPredicted target · text-rank
US-20130172335-A1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS NR3C1, NR3C2, MC2R TPMT 4199/4885UPP1 4616/4885LMNA 2066/4885
US-20120232071-A1 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS NR3C1, NR3C2, MC2R TPMT 4199/4885UPP1 4616/4885LMNA 2066/4885
US-20040038962-A1 Fused azepine derivatives and their use as antidiuretic agents AVPR2, AVPR1A, AVPR1B TPMT 4795/4885UPP1 4110/4885LMNA 3914/4885

“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.