SCHEMBL3785950

SCHEMBL3785950

O=C(O)c1cc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)nc2[nH]ncc12

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 1/20 0.46
JAK2 O60674 2/20 0.46
SMYD2 Q9NRG4 1/20 0.46
ACP1 P24666 2/20 0.43
DHODH Q02127 1/20 0.43
MMP2 P08253 1/20 0.42
MMP8 P22894 1/20 0.42
MMP13 P45452 1/20 0.42
BTK Q06187 1/20 0.42
EZH2 Q15910 1/20 0.42
MOK Q9UQ07 1/20 0.41
TGFBR1 P36897 1/20 0.41
CDK2 P24941 1/20 0.41
FLT3 P36888 1/20 0.41
CCNA1 P78396 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
SCHEMBL3793731 0.91 SMYD2 (0.48) KCNH2JAK2SMYD2MMP2MMP8
SCHEMBL13188593 0.88 SMYD2 (0.46) KCNH2JAK2SMYD2ACP1BTK
SCHEMBL3793389 0.82 KCNH2 (0.42) KCNH2JAK2SMYD2MMP2MMP8
SCHEMBL15905202 0.76 KCNH2 (0.52) KCNH2JAK2ACP1MOK
SCHEMBL3709419 0.76 PARP1 (0.45) MMP2MMP8MMP13
SCHEMBL3790506 0.76 HDAC3 (0.49) MMP2MMP8MMP13BTK
SCHEMBL3793952 0.76 HDAC1 (0.49) JAK2MMP2MMP8MMP13
SCHEMBL3721164 0.75 PARP1 (0.47) KCNH2JAK2MMP2MMP8MMP13
SCHEMBL3787392 0.75 BTK (0.45) JAK2MMP2MMP8MMP13BTK
SCHEMBL15322940 0.74 KCNH2 (0.73) KCNH2JAK2DHODHMOK

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