SCHEMBL3787392

SCHEMBL3787392

COC(=O)c1cc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)cc2cn[nH]c12

nearest known ligand 0.45

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
BTK Q06187 1/20 0.45
MAPK1 P28482 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
HCRTR1 O43613 1/20 0.41
HCRTR2 O43614 1/20 0.41
AURKA O14965 1/20 0.41
JAK2 O60674 1/20 0.41
JAK3 P52333 1/20 0.41
MMP2 P08253 1/20 0.41
MMP8 P22894 1/20 0.41
MMP13 P45452 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
SCHEMBL3790506 0.89 HDAC3 (0.49) BTKMMP2MMP8MMP13
SCHEMBL3713512 0.82 TBK1 (0.43) MAPK1SMN1; SMN2HCRTR1HCRTR2MMP2
SCHEMBL13188477 0.79 HDAC1 (0.48) MAPK1SMN1; SMN2HCRTR1HCRTR2MMP2
SCHEMBL3712170 0.77 MAPK1 (0.52) MAPK1SMN1; SMN2MMP2MMP8MMP13
SCHEMBL13188593 0.76 SMYD2 (0.46) BTKMAPK1SMN1; SMN2JAK2
SCHEMBL3793952 0.76 HDAC1 (0.49) JAK2MMP2MMP8MMP13
SCHEMBL3720699 0.76 MAPK1 (0.47) MAPK1SMN1; SMN2MMP2MMP8MMP13
SCHEMBL26094981 0.75 HCRTR1 (0.53) MAPK1SMN1; SMN2HCRTR1HCRTR2MMP2
SCHEMBL3785950 0.75 KCNH2 (0.46) BTKJAK2MMP2MMP8MMP13
SCHEMBL254974 0.74 MAPK1 (0.70) MAPK1SMN1; SMN2MMP2MMP8MMP13

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