SCHEMBL3714901

SCHEMBL3714901

O=C(NO)c1cccc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1

nearest known ligand 0.60

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 2/20 0.56
HDAC3 O15379 1/20 0.56
HDAC2 Q92769 1/20 0.56
HDAC8 Q9BY41 1/20 0.56
HDAC6 Q9UBN7 1/20 0.56
MMP13 P45452 6/20 0.53
MMP2 P08253 5/20 0.53
MMP8 P22894 5/20 0.53
NPC1 O15118 1/20 0.53
ALDH1A1 P00352 1/20 0.53
TP53 P04637 1/20 0.53
RAB9A P51151 1/20 0.53
SMN1; SMN2 Q16637 1/20 0.53
MMP9 P14780 4/20 0.52

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
SCHEMBL13187814 0.93 HDAC1 (0.61) HDAC1HDAC3HDAC2HDAC8HDAC6
SCHEMBL3714232 0.85 HDAC1 (0.54) HDAC1HDAC3HDAC2HDAC8HDAC6
SCHEMBL3715159 0.85 HDAC1 (0.65) HDAC1HDAC3HDAC2HDAC8HDAC6
SCHEMBL3716532 0.82 LMNA (0.54) HDAC1ALDH1A1TP53RAB9ASMN1; SMN2
SCHEMBL13188497 0.82 MMP2 (0.52) HDAC1HDAC3HDAC2HDAC8HDAC6
SCHEMBL13188523 0.81 HDAC1 (0.55) HDAC1HDAC3HDAC2HDAC8HDAC6
SCHEMBL31554953 0.81 HRH3 (0.60) HDAC1NPC1ALDH1A1TP53RAB9A
SCHEMBL3719688 0.79 HRH3 (0.59) HDAC1NPC1ALDH1A1TP53RAB9A
SCHEMBL3712338 0.79 MMP2 (0.51) MMP13MMP2MMP8MMP9
SCHEMBL3714253 0.79 HDAC1 (0.52) HDAC1HDAC3HDAC2HDAC8HDAC6

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