SCHEMBL8246152

SCHEMBL8246152

C=C(O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1

nearest known ligand 0.67

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 4/20 0.67
ITGA2 P17301 4/20 0.67
ITGA4 P13612 1/20 0.67
CCR4 P51679 6/20 0.56
LMNA P02545 1/20 0.51
HPGD P15428 1/20 0.51
HCRTR1 O43613 1/20 0.51
HCRTR2 O43614 1/20 0.51
FKBP1A P62942 4/20 0.49
CAPN1 P07384 1/20 0.48
MMP2 P08253 1/20 0.44
MMP9 P14780 1/20 0.44
TP53 P04637 1/20 0.44

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
SCHEMBL4254342 0.93 ITGB1 (0.77) ITGB1ITGA2ITGA4CCR4LMNA
SCHEMBL8248907 0.93 ITGB1 (0.77) ITGB1ITGA2ITGA4CCR4LMNA
SCHEMBL8248434 0.90 ITGB1 (0.72) ITGB1ITGA2ITGA4FKBP1AMMP2
SCHEMBL8238713 0.90 ITGB1 (0.69) ITGB1ITGA2ITGA4FKBP1AMMP2
SCHEMBL8244932 0.88 ITGB1 (0.74) ITGB1ITGA2ITGA4HPGDFKBP1A
SCHEMBL8249029 0.87 ITGB1 (0.71) ITGB1ITGA2ITGA4FKBP1A
SCHEMBL8246392 0.87 ITGB1 (0.71) ITGB1ITGA2ITGA4FKBP1A
SCHEMBL8246168 0.87 ITGB1 (0.65) ITGB1ITGA2ITGA4FKBP1AMMP2
SCHEMBL12084502 0.83 ITGB1 (0.83) ITGB1ITGA2ITGA4FKBP1AMMP2
SCHEMBL8239058 0.83 ITGB1 (0.83) ITGB1ITGA2ITGA4FKBP1AMMP2

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-2006133338-A1 INHIBITORS OF THE α2β1/GPIa-IIa INTEGRIN THE TRUSTEES OF THE UNIVERSITY OF PENNESYLVANIA (US) 2006-12-14 WO disclosed