SCHEMBL739281

SCHEMBL739281

CC(C)(C)N(C(=O)O)[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
POLB P06746 3/20 0.46
KDM4E B2RXH2 4/20 0.45
MAPK1 P28482 1/20 0.44
CYP1A2 P05177 2/20 0.43
CYP3A4 P08684 2/20 0.43
CYP2C19 P33261 2/20 0.43
PAX8 Q06710 1/20 0.43
CYP2D6 P10635 1/20 0.43
CYP2C9 P11712 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
GRIN2B Q13224 1/20 0.42
HTR2B P41595 4/20 0.41
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39

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
SCHEMBL740770 0.93 HTR2B (0.49) POLBKDM4EMAPK1CYP1A2CYP3A4
SCHEMBL740304 0.92 GRIN2B (0.50) POLBKDM4EMAPK1CYP1A2CYP3A4
SCHEMBL740023 0.92 GRIN2B (0.50) POLBKDM4EMAPK1CYP1A2CYP3A4
SCHEMBL741819 0.83 POLB (0.49) POLBKDM4EMAPK1CYP1A2CYP3A4
SCHEMBL739128 0.82 MAPK1 (0.46) POLBKDM4EMAPK1CYP1A2CYP3A4
SCHEMBL742133 0.81 KDM4E (0.50) POLBKDM4EMAPK1CYP1A2CYP3A4
SCHEMBL741506 0.81 MAPK1 (0.44) POLBKDM4EMAPK1CYP1A2CYP3A4
SCHEMBL741405 0.81 CYP1A2 (0.42) POLBKDM4EMAPK1CYP1A2CYP3A4
SCHEMBL762472 0.80 POLB (0.46) POLBKDM4EMAPK1CYP1A2CYP3A4
SCHEMBL741843 0.80 PTGS1 (0.51) POLBKDM4EMAPK1CYP1A2CYP3A4

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
US-8138168-B1 Renin inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-20 US disclosed