SCHEMBL544911

SCHEMBL544911

COc1cccc(OC)c1-c1ccc(C(=O)NC(CC(=O)O)C(C)C)cc1-c1ccc(Cl)c(OCCCN(C)C)c1

nearest known ligand 0.39

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 1/20 0.39
ITGA4 P13612 1/20 0.39
KDR P35968 1/20 0.39
MCHR1 Q99705 1/20 0.38
CTSA P10619 11/20 0.37
ROCK2 O75116 1/20 0.37
ROCK1 Q13464 1/20 0.37
TAS1R3 Q7RTX0 2/20 0.36
TAS1R1 Q7RTX1 2/20 0.36
UTS2R Q9UKP6 2/20 0.35

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
Hydrochloric Acid SCHEMBL544338 0.99 ITGB1 (0.38) ITGB1ITGA4KDRMCHR1CTSA
SCHEMBL544949 0.86 CTSA (0.44) CTSA
SCHEMBL544401 0.84 PDE4A (0.44) KDRMCHR1
SCHEMBL544932 0.83 KDR (0.41) KDRMCHR1
Hydrochloric Acid SCHEMBL544379 0.79 CTSA (0.43) CTSA
Hydrochloric Acid SCHEMBL27751913 0.77 CTSA (0.37) CTSAROCK2ROCK1
Hydrochloric Acid SCHEMBL544014 0.75 CTSA (0.44) CTSA
Hydrochloric Acid SCHEMBL544488 0.74 CTSA (0.43) CTSA
Hydrochloric Acid SCHEMBL544454 0.74 CTSA (0.43) CTSA
SCHEMBL544274 0.74 ITGB1 (0.49) ITGB1ITGA4CTSA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120108611-A1 5, 6-BISARYL-2-PYRIDINE-CARBOXAMIDE DERIVATIVES, PREPARATION AND APPLICATION THEREOF IN THERAPEUTICS AS UROTENSIN II RECEPTOR ANTAGONISTS SANOFI-AVENTIS 2012-05-03 US claimed
EP-2059508-B1 5,6-BISARYL-2-PYRIDINE-CARBOXAMIDE DERIVATIVES, PREPARATION AND APPLICATION THEREOF IN THERAPEUTICS AS UROTENSIN II RECEPTOR ANTAGONISTS SANOFI SA (FR) 2012-04-11 EP claimed
US-8110579-B2 5,6-bisaryl-2-pyridine-carboxamide derivatives, preparation and application thereof in therapeutics as urotensin II receptor antagonists SANOFI-AVENTIS (FR) 2012-02-07 US claimed
US-8552201-B2 5, 6-bisaryl-2-pyridine-carboxamide derivatives, preparation and application thereof in therapeutics as urotensin II receptor antagonists SANOFI (FR) 2013-10-08 US disclosed
US-20120108611-A1 5, 6-BISARYL-2-PYRIDINE-CARBOXAMIDE DERIVATIVES, PREPARATION AND APPLICATION THEREOF IN THERAPEUTICS AS UROTENSIN II RECEPTOR ANTAGONISTS SANOFI-AVENTIS 2012-05-03 US disclosed
EP-2059508-B1 5,6-BISARYL-2-PYRIDINE-CARBOXAMIDE DERIVATIVES, PREPARATION AND APPLICATION THEREOF IN THERAPEUTICS AS UROTENSIN II RECEPTOR ANTAGONISTS SANOFI SA (FR) 2012-04-11 EP disclosed
US-8110579-B2 5,6-bisaryl-2-pyridine-carboxamide derivatives, preparation and application thereof in therapeutics as urotensin II receptor antagonists SANOFI-AVENTIS (FR) 2012-02-07 US disclosed
US-20090318473-A1 5,6-BISARYL-2-PYRIDINE-CARBOXAMIDE DERIVATIVES, PREPARATION AND APPLICATION THEREOF IN THERAPEUTICS AS UROTENSIN II RECEPTOR ANTAGONISTS SANOFI AVENTIS 2009-12-24 US 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 (2 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-20090318473-A1 5,6-BISARYL-2-PYRIDINE-CARBOXAMIDE DERIVATIVES, PREPARATION AND APPLICATION THEREOF IN THERAPEUTICS AS UROTENSIN II RECEPTOR ANTAGONISTS UTS2R, PLAUR, NTSR2 ITGB1 3065/4885ITGA4 3310/4885KDR 429/4885
US-20120108611-A1 5, 6-BISARYL-2-PYRIDINE-CARBOXAMIDE DERIVATIVES, PREPARATION AND APPLICATION THEREOF IN THERAPEUTICS AS UROTENSIN II RECEPTOR ANTAGONISTS UTS2R, PLAUR, NTSR2 ITGB1 3065/4885ITGA4 3310/4885KDR 429/4885

“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.