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Sugi Predict / Compounds / SCHEMBL6497428

SCHEMBL6497428

SCHEMBL6497428

COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(-c2ccc(F)c(Cl)c2)ccc1O.O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1cc(-c2ccc(F)c(Cl)c2)ccc1O

nearest known ligand 0.52

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ ECE1 P42892 2/20 0.52
▸ CDK2 P24941 5/20 0.49
▸ ITGB1 P05556 3/20 0.47
▸ ITGA4 P13612 3/20 0.47
▸ ITGB7 P26010 3/20 0.47
▸ HDAC1 Q13547 4/20 0.46
▸ HDAC6 Q9UBN7 4/20 0.46
▸ ERAP1 Q9NZ08 2/20 0.46
▸ TACR3 P29371 1/20 0.46
▸ ELANE P08246 2/20 0.45

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
SCHEMBL6497424 1.00 ECE1 (0.52) ECE1CDK2ITGB1ITGA4ITGB7
SCHEMBL4827805 0.97 CDK2 (0.51) ECE1CDK2HDAC1HDAC6TACR3
SCHEMBL4833482 0.97 CDK2 (0.51) ECE1CDK2HDAC1HDAC6TACR3
SCHEMBL4833581 0.94 CDK2 (0.51) ECE1CDK2HDAC1HDAC6TACR3
SCHEMBL4833586 0.94 CDK2 (0.51) ECE1CDK2HDAC1HDAC6TACR3
SCHEMBL4827782 0.93 ECE1 (0.53) ECE1ITGB1ITGA4ITGB7ERAP1
SCHEMBL4827784 0.93 ECE1 (0.53) ECE1ITGB1ITGA4ITGB7ERAP1
SCHEMBL3991898 0.91 CDK2 (0.49) ECE1CDK2HDAC1HDAC6TACR3
SCHEMBL13792618 0.91 CDK2 (0.49) ECE1CDK2HDAC1HDAC6TACR3
SCHEMBL5927133 0.90 CDK2 (0.49) ECE1CDK2ITGB1ITGA4HDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2005014534-A1 ARYL AND HETEROARYL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE TRANSTECH PHARMA, INC. (US) 2005-02-17 — — WO disclosed