SCHEMBL739044

SCHEMBL739044

CCOC(=O)CCNC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1

nearest known ligand 0.62

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
POLB P06746 4/20 0.62
MAPK1 P28482 1/20 0.59
SMN1; SMN2 Q16637 2/20 0.57
CYP1A2 P05177 1/20 0.57
CYP3A4 P08684 1/20 0.57
CYP2D6 P10635 1/20 0.57
CYP2C9 P11712 1/20 0.57
CYP2C19 P33261 1/20 0.57
LMNA P02545 2/20 0.54
KDM4E B2RXH2 4/20 0.54
MAPT P10636 2/20 0.50
HSD17B10 Q99714 1/20 0.50
ALDH1A1 P00352 1/20 0.49

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
SCHEMBL740765 0.88 POLB (0.78) POLBMAPK1SMN1; SMN2CYP1A2CYP3A4
SCHEMBL13853671 0.81 POLB (0.62) POLBMAPK1SMN1; SMN2CYP1A2CYP3A4
SCHEMBL763386 0.81 MAPK1 (0.79) POLBMAPK1SMN1; SMN2CYP1A2CYP3A4
SCHEMBL741494 0.77 KDM4E (0.65) POLBMAPK1SMN1; SMN2CYP1A2CYP3A4
SCHEMBL739110 0.77 KDM4E (0.67) POLBMAPK1SMN1; SMN2CYP1A2CYP3A4
SCHEMBL740757 0.77 MAPK1 (0.65) POLBMAPK1SMN1; SMN2CYP1A2CYP3A4
SCHEMBL742419 0.77 MAPK1 (0.60) POLBMAPK1SMN1; SMN2CYP1A2CYP3A4
SCHEMBL740482 0.76 POLB (0.53) POLBMAPK1SMN1; SMN2CYP1A2CYP3A4
SCHEMBL740483 0.76 POLB (0.53) POLBMAPK1SMN1; SMN2CYP1A2CYP3A4
SCHEMBL2514536 0.76 HTR2B (0.61) POLBMAPK1SMN1; SMN2CYP1A2CYP3A4

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 3 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
US-8138168-B1 Renin inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-20 US disclosed