SCHEMBL13670322

SCHEMBL13670322

O=C(c1cnc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)CCO2)N1CCCCC1I

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
RORC P51449 4/20 0.41
NR1H3 Q13133 2/20 0.39
NR1H2 P55055 1/20 0.39
CYP11B1 P15538 1/20 0.38
MAPT P10636 2/20 0.37
CPT1A P50416 2/20 0.36
CNR2 P34972 1/20 0.36
EPHX2 P34913 2/20 0.36
TRPV4 Q9HBA0 1/20 0.36
CYP2C9 P11712 1/20 0.35
BRD4 O60885 2/20 0.35
BRD2 P25440 2/20 0.35
BRD3 Q15059 2/20 0.35
BRDT Q58F21 2/20 0.35

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
SCHEMBL2002378 0.90 LMNA (0.47) RORCNR1H3NR1H2CYP11B1MAPT
SCHEMBL2002379 0.90 LMNA (0.47) RORCNR1H3NR1H2CYP11B1MAPT
SCHEMBL13669971 0.89 TDP1 (0.48) RORCNR1H3NR1H2CYP11B1CPT1A
SCHEMBL2011173 0.89 TDP1 (0.48) RORCNR1H3NR1H2CYP11B1CPT1A
SCHEMBL4054289 0.88 BRD4 (0.45) RORCNR1H3NR1H2CYP11B1BRD4
SCHEMBL2004141 0.87 OPRD1 (0.47) RORCBRD4BRD2BRD3BRDT
SCHEMBL2002214 0.87 RHOC (0.41) RORCNR1H3NR1H2CYP11B1CPT1A
SCHEMBL2008212 0.86 KMT2A (0.42) RORCMAPTCPT1ACYP2C9
SCHEMBL2008210 0.86 KMT2A (0.42) RORCMAPTCPT1ACYP2C9
SCHEMBL12570153 0.86 RAB9A (0.40) RORCCPT1ACYP2C9BRD4BRD2

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-2009120660-A2 SUBSTITUTED PYRIDOXAZINES CARA THERAPEUTICS, INC. (US) 2009-10-01 WO disclosed