SCHEMBL3711202

SCHEMBL3711202

COC(=O)c1cc(-c2ccc(C#Cc3cccnc3)cc2)ccn1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ACACB O00763 1/20 0.46
CYP19A1 P11511 1/20 0.45
CYP11B1 P15538 1/20 0.45
CYP11B2 P19099 1/20 0.45
FFAR1 O14842 1/20 0.44
ALDH1A1 P00352 1/20 0.43
AAK1 Q2M2I8 1/20 0.43
SLC2A1 P11166 1/20 0.43
GRM5 P41594 2/20 0.42
ERN1 O75460 1/20 0.42
NR4A2 P43354 2/20 0.41
PORCN Q9H237 1/20 0.41
CSF1R P07333 1/20 0.41
GAK O14976 1/20 0.41

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
SCHEMBL3713216 0.87 ACACB (0.52) ACACBFFAR1ALDH1A1AAK1GRM5
SCHEMBL3716655 0.84 FFAR1 (0.45) FFAR1GRM5
SCHEMBL3712320 0.82 CYP19A1 (0.60) CYP19A1CYP11B1CYP11B2ALDH1A1SLC2A1
SCHEMBL3714187 0.81 ALDH1A1 (0.51) CYP19A1CYP11B1CYP11B2FFAR1ALDH1A1
SCHEMBL3710033 0.81 ALDH1A1 (0.54) CYP19A1CYP11B1CYP11B2FFAR1ALDH1A1
SCHEMBL3711387 0.80 AAK1 (0.45) CYP19A1CYP11B1CYP11B2FFAR1ALDH1A1
SCHEMBL3712463 0.80 ACACB (0.47) ACACBFFAR1ALDH1A1ERN1NR4A2
SCHEMBL3711389 0.80 ACACB (0.58) ACACBFFAR1ALDH1A1PORCN
SCHEMBL3713933 0.80 SCN9A (0.44) CYP19A1CYP11B1CYP11B2FFAR1ALDH1A1
SCHEMBL3717587 0.79 AAK1 (0.42) CYP19A1CYP11B1CYP11B2FFAR1ALDH1A1

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
WO-2010100475-A1 HYDROXAMIC ACID DERIVATIVES AS GRAM-NEGATIVE ANTIBACTERIAL AGENTS ASTRAZENECA AB (SE) 2010-09-10 WO disclosed
WO-2010100475-A1 HYDROXAMIC ACID DERIVATIVES AS GRAM-NEGATIVE ANTIBACTERIAL AGENTS ASTRAZENECA AB (SE) 2010-09-10 WO disclosed