SCHEMBL6100601

SCHEMBL6100601

O=C(N[C@@H](Cc1ccc(-c2cccc(OC(F)(F)F)c2)cc1)C(=O)O)c1cc(-c2ccc(F)c(Cl)c2)ccc1O

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 6/20 0.52
ITGA4 P13612 6/20 0.52
ITGB7 P26010 3/20 0.52
MME P08473 1/20 0.49
KIFC1 Q9BW19 1/20 0.47
ECE1 P42892 2/20 0.46
P2RX1 P51575 1/20 0.45
GPR132 Q9UNW8 1/20 0.44
ALB P02768 1/20 0.44
IL2 P60568 1/20 0.44
GPR34 Q9UPC5 2/20 0.43
DHODH Q02127 1/20 0.43
PDK1 Q15118 1/20 0.43
PDK2 Q15119 1/20 0.43
PDK3 Q15120 1/20 0.43
PDK4 Q16654 1/20 0.43
THRA P10827 1/20 0.43
THRB P10828 1/20 0.43
SLC13A5 Q86YT5 1/20 0.42
ERAP1 Q9NZ08 1/20 0.42

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
SCHEMBL4824688 0.91 MME (0.46) ITGB1ITGA4ITGB7MMEKIFC1
SCHEMBL4824692 0.91 MME (0.46) ITGB1ITGA4ITGB7MMEKIFC1
SCHEMBL4827782 0.89 ECE1 (0.53) ITGB1ITGA4ITGB7MMEKIFC1
SCHEMBL4827784 0.89 ECE1 (0.53) ITGB1ITGA4ITGB7MMEKIFC1
SCHEMBL4824086 0.88 KIFC1 (0.59) ITGB1ITGA4ITGB7MMEKIFC1
SCHEMBL3972237 0.88 KIFC1 (0.59) ITGB1ITGA4ITGB7MMEKIFC1
SCHEMBL6100710 0.87 KIFC1 (0.56) ITGB1ITGA4ITGB7MMEKIFC1
SCHEMBL3991301 0.86 ITGB1 (0.51) ITGB1ITGA4ITGB7KIFC1ECE1
SCHEMBL6097133 0.86 ITGB1 (0.51) ITGB1ITGA4ITGB7KIFC1ECE1
SCHEMBL4829787 0.86 ITGB1 (0.51) ITGB1ITGA4ITGB7KIFC1ECE1

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
US-7122580-B2 Aryl and heteroaryl compounds and methods to modulate coagulation TRANSTECH PHARMA, INC. (US) 2006-10-17 US disclosed