SCHEMBL5401494

SCHEMBL5401494

O=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1ccc2nc(-c3ccccc3)ccc2c1

nearest known ligand 0.51

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ITGAV P06756 2/20 0.51
ITGB1 P05556 1/20 0.51
ITGB3 P05106 8/20 0.50
ITGA2B P08514 7/20 0.50
CTSL P07711 1/20 0.49
CTSB P07858 1/20 0.49
CTSS P25774 1/20 0.49
TYR P14679 1/20 0.48
ACE P12821 4/20 0.48
ECE1 P42892 4/20 0.48
MME P08473 3/20 0.48
MMP13 P45452 3/20 0.48
ITGA4 P13612 1/20 0.48
ITGB7 P26010 1/20 0.48
TACR1 P25103 2/20 0.47
TGM2 P21980 1/20 0.46
TACR3 P29371 1/20 0.46

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
SCHEMBL5401503 1.00 ITGAV (0.51) ITGAVITGB1ITGB3ITGA2BCTSL
SCHEMBL4627715 0.82 PTPN1 (0.58) ITGAVITGB1ITGB3ITGA2BCTSL
SCHEMBL3316499 0.80 ITGB1 (0.62) ITGAVITGB1ITGB3ITGA2BCTSL
SCHEMBL29679043 0.80 HDAC1 (0.57) ITGAVITGB3ITGA2BCTSLCTSB
SCHEMBL18623602 0.79 CTSB (0.72) ITGAVITGB3ITGA2BCTSLCTSB
SCHEMBL4634963 0.79 CTSB (0.72) ITGAVITGB3ITGA2BCTSLCTSB
SCHEMBL31696719 0.79 CTSB (0.72) ITGAVITGB3ITGA2BCTSLCTSB
SCHEMBL22764775 0.79 CTSB (0.72) ITGAVITGB3ITGA2BCTSLCTSB
SCHEMBL29401021 0.79 CTSB (0.72) ITGAVITGB3ITGA2BCTSLCTSB
SCHEMBL14338234 0.79 TACR1 (0.51) ITGAVITGB3ITGA2BCTSLCTSB

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 claimed
CN-1241909-C Carboxylic acid derivatives as IP antagonists HOFFMANN LA ROCHE (CH) 2006-02-15 CN claimed
US-20030220367-A1 Carboxylic acid derivatives as IP antagonists COURNOYER RICHARD LEO (US) 2003-11-27 US claimed
CN-1418187-A Carboxylic acid derivatives as IP antagonists HOFFMANN LA ROCHE (CH) 2003-05-14 CN claimed
EP-1265853-A1 CARBOXYLIC ACID DERIVATIVES AS IP ANTAGONISTS F. Hoffmann-La Roche AG (CH) 2002-12-18 EP claimed
US-20010056100-A1 Carboxylic acid derivatives as IP antagonists SYNTEX (U.S.A.) LLC 2001-12-27 US claimed
WO-2001068591-A1 CARBOXYLIC ACID DERIVATIVES AS IP ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2001-09-20 WO claimed
US-7312230-B2 Carboxylic acid derivatives as IP antagonists ROCHE PALO ALTO LLC (US) 2007-12-25 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
CN-1241909-C Carboxylic acid derivatives as IP antagonists HOFFMANN LA ROCHE (CH) 2006-02-15 CN 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
CN-1418187-A Carboxylic acid derivatives as IP antagonists HOFFMANN LA ROCHE (CH) 2003-05-14 CN 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 ITGAV 2343/4885ITGB1 2527/4885ITGB3 1391/4885
US-20030220367-A1 Carboxylic acid derivatives as IP antagonists GABRP, GPBAR1, FFAR1 ITGAV 2954/4885ITGB1 2112/4885ITGB3 1776/4885
US-20010056100-A1 Carboxylic acid derivatives as IP antagonists GABRP, GPBAR1, FFAR1 ITGAV 3029/4885ITGB1 2120/4885ITGB3 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.