SCHEMBL5406941

SCHEMBL5406941

O=C(NC(Cc1nc2ccccc2[nH]1)C(=O)O)OCc1ccc(-c2ccccc2)cc1

nearest known ligand 0.61

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
PIN1 Q13526 10/20 0.61
PTPN1 P18031 1/20 0.58
ITGB3 P05106 6/20 0.51
ITGAV P06756 6/20 0.51
ITGA2B P08514 1/20 0.51
ITGB1 P05556 1/20 0.51
ITGA5 P08648 1/20 0.51
ITGB5 P18084 1/20 0.51
PPARA Q07869 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.47
ALDH1A1 P00352 1/20 0.47
CYP1A2 P05177 1/20 0.47
CYP3A4 P08684 1/20 0.47
CYP2D6 P10635 1/20 0.47
MAPT P10636 1/20 0.47
CYP2C9 P11712 1/20 0.47
MAPK1 P28482 1/20 0.47
CYP2C19 P33261 1/20 0.47
TDP1 Q9NUW8 1/20 0.47

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
SCHEMBL5406933 1.00 PIN1 (0.61) PIN1PTPN1ITGB3ITGAVITGA2B
SCHEMBL6528186 0.86 PIN1 (0.59) PIN1PTPN1ITGB3ITGAVITGA2B
SCHEMBL6601755 0.82 PARP1 (0.56) PIN1ITGB3ITGAVITGA2BSMN1; SMN2
SCHEMBL6600623 0.82 PARP1 (0.56) PIN1ITGB3ITGAVITGA2BSMN1; SMN2
SCHEMBL11096309 0.79 PTPN1 (0.75) PIN1PTPN1PPARASMN1; SMN2ALDH1A1
SCHEMBL19378078 0.79 PTPN1 (0.75) PIN1PTPN1PPARASMN1; SMN2ALDH1A1
SCHEMBL14509060 0.79 ITGB3 (0.65) ITGB3ITGAVITGA2BPPARAALDH1A1
SCHEMBL5391083 0.79 ITGB3 (0.65) ITGB3ITGAVITGA2BPPARAALDH1A1
SCHEMBL14509085 0.79 ITGB3 (0.65) ITGB3ITGAVITGA2BPPARAALDH1A1
SCHEMBL5878253 0.78 ITGB3 (0.65) ITGB3ITGAV

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 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7312230-B2 Carboxylic acid derivatives as IP antagonists ROCHE PALO ALTO LLC (US) 2007-12-25 US disclosed
US-20060171945-A1 Ip receptor antagonists for the treatment of pathological uterine conditions UNIVERSITY COURT OF THE UNIVERSITY OF EDINBURGH, THE (GB) 2006-08-03 US disclosed
US-7056903-B2 Carboxylic acid derivatives as IP antagonists SYNTEX (U.S.A.) LLC (US) 2006-06-06 US disclosed
US-20060035870-A1 2-[4-(1H-Indol-4-yloxymethyl)-benzyloxycarbonylamino]-3-phenyl-propionic acid; 3-Phenyl-2-[4-(quinolin-5-yloxymethyl)-benzyloxycarbonylamino]-propionic acid; urinary tract, pain, inflammation, respiratory states, edema formation, or hypotensive vascular diseases COURNOYER RICHARD L 2006-02-16 US disclosed
EP-1596858-A1 IP RECEPTOR ANTAGONISTS FOR THE TREATMENT OF PATHOLOGICAL UTERINE CONDITIONS Medical Research Council (GB) 2005-11-23 EP disclosed
WO-2004071508-A1 IP RECEPTOR ANTAGONISTS FOR THE TREATMENT OF PATHOLOGICAL UTERINE CONDITIONS MEDICAL RESEARCH COUNCIL (GB) 2004-08-26 WO disclosed
US-6693098-B2 CARBOXYLIC ACID OR TETRAZOLE DERIVATIVES CONTAINING CARBAMATE GROUPS ARE USEFUL FOR TREATING THE CONDITIONS ASSOCIATED WITH THE URINARY TRACT, PAIN, INFLAMMATION, RESPIRATORY STATES, EDEMA FORMATION OF HYPOTENSIVE VASCULAR DISEASES SYNTEX (U.S.A) LLC 2004-02-17 US disclosed
US-20030220367-A1 Carboxylic acid derivatives as IP antagonists COURNOYER RICHARD LEO (US) 2003-11-27 US disclosed
EP-1265853-A1 CARBOXYLIC ACID DERIVATIVES AS IP ANTAGONISTS F. Hoffmann-La Roche AG (CH) 2002-12-18 EP disclosed
US-20010056100-A1 Carboxylic acid derivatives as IP antagonists SYNTEX (U.S.A.) LLC 2001-12-27 US disclosed
WO-2001068591-A1 CARBOXYLIC ACID DERIVATIVES AS IP ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2001-09-20 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-20060035870-A1 2-[4-(1H-Indol-4-yloxymethyl)-benzyloxycarbonylamino]-3-phenyl-propionic acid; 3-Phenyl-2-[4-(quinolin-5-yloxymethyl)-benzyloxycarbonylamino]-propionic acid; urinary tract, pain, inflammation, respiratory states, edema formation, or hypotensive vascular diseases AGTR1, AGTR2, PTGIR PIN1 2308/4885PTPN1 589/4885ITGB3 1391/4885
US-20030220367-A1 Carboxylic acid derivatives as IP antagonists GABRP, GPBAR1, FFAR1 PIN1 2643/4885PTPN1 529/4885ITGB3 1776/4885
US-20010056100-A1 Carboxylic acid derivatives as IP antagonists GABRP, GPBAR1, FFAR1 PIN1 2620/4885PTPN1 502/4885ITGB3 1730/4885

“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.