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Sugi Predict / Compounds / SCHEMBL4736232

SCHEMBL4736232

SCHEMBL4736232

O=C(O)[C@H](Cc1ccc(-n2c(C3CCNCC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2

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 3/20 0.72
▸ CYP2C9 P11712 3/20 0.72

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
SCHEMBL4736442 0.95 ITGB1 (1.00) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4732918 0.94 ITGB1 (1.00) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4734281 0.94 ITGB1 (1.00) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4734094 0.94 ITGB1 (1.00) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4733510 0.92 ITGB1 (1.00) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4785729 0.91 ITGB1 (0.91) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4732446 0.89 ITGB1 (0.96) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4738624 0.89 ITGB1 (1.00) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4736550 0.89 ITGB1 (1.00) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL4736237 0.88 ITGB1 (0.86) 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