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Sugi Predict / Compounds / SCHEMBL4734616

SCHEMBL4734616

SCHEMBL4734616

CC(C)SC1=C(N[C@@H](Cc2ccc(-n3c(-c4cccnc4)nc4cccnc43)cc2)C(=O)O)C2(CCCCC2)C1=O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ITGB1 P05556 20/20 1.00
▸ ITGA4 P13612 20/20 1.00
▸ CYP3A4 P08684 2/20 0.80
▸ CYP2C9 P11712 2/20 0.80

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
SCHEMBL4736889 0.94 ITGB1 (1.00) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4737457 0.93 ITGB1 (0.87) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4733911 0.92 ITGB1 (0.85) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4733708 0.92 ITGB1 (0.85) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4732444 0.89 ITGB1 (1.00) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4734571 0.89 ITGB1 (1.00) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4738071 0.88 ITGB1 (0.88) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4785205 0.86 ITGB1 (0.75) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4734182 0.85 ITGB1 (0.80) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4735583 0.84 ITGB1 (1.00) ITGB1ITGA4CYP3A4CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2008064830-A1 BICYCLIC AND HETEROBICYCLIC DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR PHARMACEUTICAL USES UCB PHARMA, S.A. (BE) 2008-06-05 — — WO claimed
WO-2008064830-A1 BICYCLIC AND HETEROBICYCLIC DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR PHARMACEUTICAL USES UCB PHARMA, S.A. (BE) 2008-06-05 — — WO disclosed