SCHEMBL5404793

SCHEMBL5404793

O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccc2oc(-c3cc(F)cc(F)c3)nc2c1

nearest known ligand 0.57

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
HPSE Q9Y251 2/20 0.57
ITGA4 P13612 3/20 0.48
ITGB7 P26010 3/20 0.48
ITGB1 P05556 2/20 0.48
ITGB3 P05106 9/20 0.46
ITGA2B P08514 8/20 0.46
TYR P14679 1/20 0.45
TACR1 P25103 1/20 0.44
ITGAV P06756 1/20 0.43
GPR34 Q9UPC5 3/20 0.42

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
SCHEMBL5404788 1.00 HPSE (0.57) HPSEITGA4ITGB7ITGB1ITGB3
SCHEMBL5404720 0.95 HPSE (0.51) HPSEITGA4ITGB7ITGB1ITGB3
SCHEMBL5404730 0.95 HPSE (0.51) HPSEITGA4ITGB7ITGB1ITGB3
SCHEMBL5406709 0.93 HPSE (0.59) HPSEITGA4ITGB7ITGB1ITGB3
SCHEMBL5406703 0.93 HPSE (0.59) HPSEITGA4ITGB7ITGB1ITGB3
SCHEMBL5395595 0.93 HPSE (0.57) HPSEITGA4ITGB7ITGB1ITGB3
SCHEMBL5398947 0.93 HPSE (0.57) HPSEITGA4ITGB7ITGB1ITGB3
SCHEMBL5414976 0.90 HPSE (0.55) HPSEITGA4ITGB7ITGB1GPR34
SCHEMBL5414974 0.90 HPSE (0.55) HPSEITGA4ITGB7ITGB1GPR34
SCHEMBL14338224 0.85 HPSE (0.49) HPSEITGA4ITGB7ITGB1TACR1

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 13 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
US-20030220367-A1 Carboxylic acid derivatives as IP antagonists COURNOYER RICHARD LEO (US) 2003-11-27 US 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
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 HPSE 4167/4885ITGA4 2276/4885ITGB7 2191/4885
US-20030220367-A1 Carboxylic acid derivatives as IP antagonists GABRP, GPBAR1, FFAR1 HPSE 3244/4885ITGA4 2982/4885ITGB7 2308/4885
US-20010056100-A1 Carboxylic acid derivatives as IP antagonists GABRP, GPBAR1, FFAR1 HPSE 3259/4885ITGA4 3004/4885ITGB7 2326/4885

“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.