SCHEMBL6429459

SCHEMBL6429459

CCC(CO)Nc1ccnc(Oc2c(C)cc(C#N)cc2C)c1COC

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CRHR1 P34998 3/20 0.37
KCNH2 Q12809 3/20 0.33
CYP2C9 P11712 3/20 0.33
CYP2C19 P33261 3/20 0.33
CYP3A4 P08684 2/20 0.33
CYP2D6 P10635 2/20 0.33
ABCC3 O15438 1/20 0.33
ESR1 P03372 1/20 0.33
CYP1A2 P05177 1/20 0.33
PGR P06401 1/20 0.33
CHRM2 P08172 1/20 0.33
ABCB1 P08183 1/20 0.33
ADRA2A P08913 1/20 0.33
CHRM1 P11229 1/20 0.33
DRD1 P21728 1/20 0.33
PTGS1 P23219 1/20 0.33
SLC6A2 P23975 1/20 0.33
ADORA1 P30542 1/20 0.33
ABCC1 P33527 1/20 0.33
OPRM1 P35372 1/20 0.33

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
SCHEMBL6428305 0.81 CRHR1 (0.44) CRHR1MAPT
SCHEMBL6430364 0.78 CRHR1 (0.39) CRHR1
SCHEMBL5844687 0.76 CRHR1 (0.52) CRHR1
SCHEMBL6450221 0.76 CRHR1 (0.39) CRHR1MAPT
SCHEMBL6429460 0.74 CYP2C9 (0.35) CRHR1KCNH2CYP2C9CYP2C19CYP3A4
SCHEMBL6429458 0.74 CRHR1 (0.35) CRHR1KCNH2CYP2C9CYP2C19CYP3A4
SCHEMBL5844670 0.66 CRHR1 (0.72) CRHR1
SCHEMBL6798181 0.66 CRHR1 (0.52) CRHR1CYP2C9CYP2C19CYP3A4CYP1A2
SCHEMBL6429979 0.66 PDE1B (0.35) CRHR1
SCHEMBL5845226 0.63 CRHR1 (0.67) CRHR1

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-6844351-B1 Corticotropin releasing factor antagonists PFIZER INC. (US) 2005-01-18 US disclosed