SCHEMBL1739767

SCHEMBL1739767

CCn1nc(-c2nnc(-c3cc(C)c(CCN4CCC(C(=O)O)CC4)c(C)c3)[nH]2)cc1CC(C)C

nearest known ligand 0.35

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 3/20 0.35
PRCP P42785 1/20 0.32
AVPR1B P47901 1/20 0.31
S1PR3 Q99500 1/20 0.30
ALPL P05186 2/20 0.30
ALPI P09923 2/20 0.30
ALPG P10696 1/20 0.30

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
SCHEMBL1741165 0.91 LMNA (0.38)
SCHEMBL12181281 0.88
SCHEMBL1739349 0.85 S1PR1 (0.38) S1PR1PRCPAVPR1BS1PR3
SCHEMBL1738478 0.84 S1PR1 (0.39) S1PR1S1PR3
SCHEMBL1739901 0.75 S1PR1 (0.46) S1PR1S1PR3
SCHEMBL1740712 0.73 S1PR1 (0.38) S1PR1S1PR3
SCHEMBL1739287 0.73 S1PR1 (0.39) S1PR1S1PR3
SCHEMBL1739291 0.71 S1PR1 (0.39) S1PR1PRCPS1PR3
SCHEMBL1739392 0.70 S1PR1 (0.39) S1PR1S1PR3
SCHEMBL1739224 0.70 S1PR1 (0.42) S1PR1S1PR3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2390252-A1 New pyrazole derivatives Almirall, S.A. (ES) 2011-11-30 EP claimed
WO-2011144338-A1 PYRAZOLE DERIVATIVES AS S1P1 AGONISTS ALMIRALL, S.A. (ES) 2011-11-24 WO claimed
EP-2390252-A1 New pyrazole derivatives Almirall, S.A. (ES) 2011-11-30 EP disclosed
WO-2011144338-A1 PYRAZOLE DERIVATIVES AS S1P1 AGONISTS ALMIRALL, S.A. (ES) 2011-11-24 WO disclosed