SCHEMBL4422907

SCHEMBL4422907

CC(C)CNC1CCC(CS(=O)(=O)c2ccccc2)(N2CC[C@H](Nc3ncnc4sc(-c5ccccc5)cc34)C2=O)CC1

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PIK3CD O00329 6/20 0.44
PIK3CA P42336 5/20 0.44
MEN1 O00255 3/20 0.42
KMT2A Q03164 2/20 0.42
EGFR P00533 3/20 0.42
PIP4K2A P48426 1/20 0.40
PIP4K2C Q8TBX8 1/20 0.40
KDM4E B2RXH2 5/20 0.38
ALDH1A1 P00352 4/20 0.38
RAD52 P43351 2/20 0.38
POLB P06746 1/20 0.38
HPGD P15428 2/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
HSD17B10 Q99714 1/20 0.38
LMNA P02545 1/20 0.37
RCE1 Q9Y256 1/20 0.37
GGPS1 O95749 1/20 0.36
FDPS P14324 1/20 0.36

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
SCHEMBL5029418 0.89 PIK3CD (0.43) PIK3CDPIK3CAMEN1KMT2AEGFR
SCHEMBL4424140 0.84 IRAK4 (0.41)
SCHEMBL4417401 0.83 IRAK4 (0.39)
SCHEMBL4426067 0.83 CNR1 (0.40) KDM4EALDH1A1SMN1; SMN2
SCHEMBL4424128 0.82 CCR2 (0.35) KMT2AALDH1A1POLB
SCHEMBL4417546 0.82 CCR2 (0.32) MEN1KMT2A
SCHEMBL4418746 0.81 CCR2 (0.49)
SCHEMBL4421314 0.80 CCR2 (0.38)
SCHEMBL4419993 0.78
SCHEMBL4426062 0.77 CCR2 (0.37) PIK3CDPIK3CA

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
EP-1606255-B1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL MYERS SQUIBB CO (US) 2009-11-11 EP claimed