SCHEMBL5404050

SCHEMBL5404050

O=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1ccc(Cn2ccc3ccccc32)cc1

nearest known ligand 0.53

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 11/20 0.53
ITGA2B P08514 11/20 0.53
TACR1 P25103 2/20 0.49
HDAC1 Q13547 1/20 0.49
HDAC2 Q92769 1/20 0.49
HDAC10 Q969S8 1/20 0.49
HDAC8 Q9BY41 1/20 0.49
HDAC6 Q9UBN7 1/20 0.49
HDAC9 Q9UKV0 1/20 0.49
CTSL P07711 3/20 0.48
CTSB P07858 3/20 0.48
CTSS P25774 2/20 0.48
CTSK P43235 1/20 0.48
ITGA4 P13612 1/20 0.48
ITGB7 P26010 1/20 0.48
ALDH1A1 P00352 1/20 0.47
ALOX15 P16050 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
SCHEMBL5404055 1.00 ITGB3 (0.53) ITGB3ITGA2BTACR1HDAC1HDAC2
Hypochlorous Acid SCHEMBL7368156 0.81 TACR1 (0.65) ITGB3ITGA2BTACR1CTSLCTSB
SCHEMBL26661077 0.81 TACR1 (0.68) ITGB3ITGA2BTACR1CTSLCTSB
SCHEMBL220648 0.81 TACR1 (0.68) ITGB3ITGA2BTACR1CTSLCTSB
SCHEMBL7372270 0.81 TACR1 (0.68) ITGB3ITGA2BTACR1CTSLCTSB
SCHEMBL219151 0.81 TACR1 (0.68) ITGB3ITGA2BTACR1CTSLCTSB
SCHEMBL479010 0.81 TACR1 (0.68) ITGB3ITGA2BTACR1CTSLCTSB
SCHEMBL9825847 0.79 PPARA (0.67) ITGB3ITGA2BTACR1CTSLCTSB
SCHEMBL2969722 0.79 PPARA (0.67) ITGB3ITGA2BTACR1CTSLCTSB
SCHEMBL7307413 0.79 PPARA (0.67) ITGB3ITGA2BTACR1CTSLCTSB

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 15 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 claimed
CN-1241909-C Carboxylic acid derivatives as IP antagonists HOFFMANN LA ROCHE (CH) 2006-02-15 CN 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
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 ITGB3 1391/4885ITGA2B 2298/4885TACR1 160/4885
US-20030220367-A1 Carboxylic acid derivatives as IP antagonists GABRP, GPBAR1, FFAR1 ITGB3 1776/4885ITGA2B 2232/4885TACR1 30/4885
US-20010056100-A1 Carboxylic acid derivatives as IP antagonists GABRP, GPBAR1, FFAR1 ITGB3 1730/4885ITGA2B 2240/4885TACR1 31/4885

“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.