SCHEMBL5992707

SCHEMBL5992707

CC(CO)COc1ccc(C#N)c(Cl)c1.N#Cc1ccc(OCCCCCO)cc1Cl

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MRGPRX4 Q96LA9 1/20 0.42
CYP11B1 P15538 2/20 0.41
CYP11B2 P19099 2/20 0.41
TP53 P04637 1/20 0.39
GAA P10253 1/20 0.39
NSD2 O96028 1/20 0.39
NSD3 Q9BZ95 1/20 0.39
AR P10275 4/20 0.38
ACACB O00763 1/20 0.35
TRPV4 Q9HBA0 2/20 0.35
XDH P47989 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.34
ALDH1A1 P00352 1/20 0.34
HPGD P15428 1/20 0.34
PDK2 Q15119 1/20 0.34

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
SCHEMBL3920012 0.90 MRGPRX4 (0.46) MRGPRX4CYP11B1CYP11B2NSD2NSD3
SCHEMBL3918849 0.88 MRGPRX4 (0.51) MRGPRX4CYP11B1CYP11B2TP53GAA
SCHEMBL3915224 0.86 MRGPRX4 (0.52) MRGPRX4CYP11B1CYP11B2TP53GAA
SCHEMBL3915058 0.82 CYP11B1 (0.51) MRGPRX4CYP11B1CYP11B2TP53GAA
SCHEMBL3919607 0.79 CYP11B1 (0.44) MRGPRX4CYP11B1CYP11B2NSD2NSD3
SCHEMBL11037750 0.77 ALDH1A1 (0.50) MRGPRX4CYP11B1CYP11B2TP53NSD2
SCHEMBL225912 0.77 MRGPRX4 (0.48) MRGPRX4CYP11B1CYP11B2NSD2NSD3
SCHEMBL27914171 0.75 MAOB (0.51) NSD2NSD3XDHALDH1A1HPGD
SCHEMBL13223331 0.75 CYP11B1 (0.51) MRGPRX4CYP11B1CYP11B2NSD2NSD3
SCHEMBL6245912 0.73 MRGPRX4 (0.52) MRGPRX4CYP11B1CYP11B2NSD2NSD3

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1716110-A1 ANDROGEN RECEPTOR MODULATORS Warner-Lambert Company LLC (US) 2006-11-02 EP claimed
WO-2005080320-A1 ANDROGEN RECEPTOR MODULATORS WARNER-LAMBERT COMPANY LLC (US) 2005-09-01 WO claimed