SCHEMBL9005033

SCHEMBL9005033

COc1cnnc(Oc2ccnc(OC(C)C(F)(F)F)c2)c1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP11B1 P15538 2/20 0.36
HDAC1 Q13547 1/20 0.35
HDAC8 Q9BY41 1/20 0.35
HDAC6 Q9UBN7 1/20 0.35
HDAC5 Q9UQL6 1/20 0.35
CYP11B2 P19099 1/20 0.34
CCR1 P32246 1/20 0.33
CCR5 P51681 1/20 0.33
CCR8 P51685 1/20 0.33
NOS3 P29474 1/20 0.31
NOS1 P29475 1/20 0.31
NOS2 P35228 1/20 0.31
KDM4E B2RXH2 1/20 0.31
MEN1 O00255 1/20 0.31
ALDH1A1 P00352 1/20 0.31
BRCA1 P38398 1/20 0.31
HBB P68871 1/20 0.31
KMT2A Q03164 1/20 0.31
HSD17B10 Q99714 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.31

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
SCHEMBL9005117 0.85 F2RL3 (0.36) HDAC1HDAC8HDAC6HDAC5CCR1
SCHEMBL9005129 0.80 HDAC1 (0.40) CYP11B1HDAC1HDAC8HDAC6HDAC5
SCHEMBL9005135 0.80 HDAC1 (0.39) HDAC1HDAC8HDAC6HDAC5CCR1
SCHEMBL9005132 0.79 HDAC1 (0.36) HDAC1HDAC8HDAC6HDAC5CCR1
SCHEMBL12093584 0.76 LOX (0.40) CYP11B1HDAC6CCR1CCR5CCR8
SCHEMBL12093581 0.76 LOX (0.40) CYP11B1HDAC6CCR1CCR5CCR8
SCHEMBL9005161 0.75 CCR1 (0.34) HDAC1HDAC8HDAC6HDAC5CCR1
SCHEMBL9005032 0.74 RAB9A (0.42) HDAC1HDAC8HDAC6HDAC5NOS3
SCHEMBL8932310 0.70 MAPT (0.50) KDM4EALDH1A1KMT2AL3MBTL1
SCHEMBL23977998 0.70 CYP11B1 (0.46) CYP11B1CCR1CCR5CCR8NOS3

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
US-5484761-A PRE OR POSTEMERGENT HERBICIDES MONSANTO COMPANY (US) 1996-01-16 US claimed
US-5484761-A PRE OR POSTEMERGENT HERBICIDES MONSANTO COMPANY (US) 1996-01-16 US disclosed