SCHEMBL21391065

SCHEMBL21391065

CC(O)(CC(=O)CCCCc1nc2c(C(F)(F)F)cc(C#N)cc2n1C1CCC1)c1ccccc1

nearest known ligand 0.35

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
RORC P51449 2/20 0.35
EPHX2 P34913 1/20 0.31
IDH1 O75874 1/20 0.31
TNKS O95271 1/20 0.31
PARP1 P09874 1/20 0.31
PARP2 Q9UGN5 1/20 0.31
KDM4E B2RXH2 1/20 0.31
ALDH1A1 P00352 1/20 0.31
HPGD P15428 1/20 0.31
HIF1A Q16665 1/20 0.31
ACSS2 Q9NR19 1/20 0.30

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
SCHEMBL21391034 0.91 TNKS (0.32) RORCTNKSPARP1PARP2KDM4E
SCHEMBL21391064 0.87 RORC (0.37) RORCEPHX2IDH1
SCHEMBL21390804 0.87 CACNA1G (0.34) RORCTNKSPARP1PARP2ACSS2
SCHEMBL21390669 0.81 CYP11B2 (0.39) RORCTNKSPARP1PARP2KDM4E
SCHEMBL20111388 0.81 EGFR (0.38) RORCKDM4EALDH1A1HPGDHIF1A
SCHEMBL18791699 0.81 EGFR (0.38) RORCKDM4EALDH1A1HPGDHIF1A
SCHEMBL21390758 0.81 HTR3A (0.31) ALDH1A1
SCHEMBL21391163 0.81 CYP19A1 (0.32) ALDH1A1ACSS2
SCHEMBL21391169 0.81 BRD4 (0.38) IDH1
SCHEMBL21391177 0.80 RORC (0.32) RORC

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-2019183148-A1 KV7 CHANNEL ACTIVATORS COMPOSITIONS AND METHODS OF USE KNOPP BIOSCIENCES LLC (US) 2019-09-26 WO disclosed