SCHEMBL762472

SCHEMBL762472

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

nearest known ligand 0.47

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
POLB P06746 3/20 0.46
KDM4E B2RXH2 3/20 0.46
MAPK1 P28482 1/20 0.43
PTPN1 P18031 1/20 0.43
CYP1A2 P05177 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
CYP2C9 P11712 1/20 0.42
CYP2C19 P33261 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
GRIN2B Q13224 1/20 0.41
PAX8 Q06710 1/20 0.40
ITGB3 P05106 1/20 0.40
ITGAV P06756 1/20 0.40
CACNA1B Q00975 1/20 0.40
MAPT P10636 1/20 0.39
HSD17B10 Q99714 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
SCHEMBL763190 0.92 HTR2B (0.47) POLBKDM4EMAPK1PTPN1CYP1A2
SCHEMBL763468 0.92 GRIN2B (0.49) POLBKDM4EMAPK1PTPN1CYP1A2
SCHEMBL762470 0.92 GRIN2B (0.49) POLBKDM4EMAPK1PTPN1CYP1A2
SCHEMBL763367 0.92 GRIN2B (0.49) POLBKDM4EMAPK1PTPN1CYP1A2
SCHEMBL742133 0.88 KDM4E (0.50) POLBKDM4EMAPK1CYP1A2CYP3A4
SCHEMBL762586 0.83 CYP1A2 (0.42) POLBKDM4EMAPK1CYP1A2CYP3A4
SCHEMBL762864 0.83 MAPK1 (0.45) POLBKDM4EMAPK1CYP1A2CYP3A4
SCHEMBL763469 0.81 HRH1 (0.45) POLBCYP3A4CYP2D6
SCHEMBL741819 0.81 POLB (0.49) POLBKDM4EMAPK1CYP1A2CYP3A4
SCHEMBL763211 0.81 CYP1A2 (0.41) 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 2 patents. 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
US-8138168-B1 Renin inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-20 US disclosed