SCHEMBL3418286

SCHEMBL3418286

O=C(Nc1ccnc(Cl)c1)C1CCNCC1.O=C(Nc1ccncc1)C1CCN(C(=O)c2cccnc2Cl)CC1

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CYP2C19 P33261 1/20 0.48
MGLL Q99685 4/20 0.47
FNTA P49354 1/20 0.44
FNTB P49356 1/20 0.44
SMARCA2 P51531 1/20 0.44
SMARCA4 P51532 1/20 0.44
MALT1 Q9UDY8 4/20 0.43
POLB P06746 2/20 0.43
KMT2A Q03164 1/20 0.43
HSD17B10 Q99714 1/20 0.42
MAPT P10636 1/20 0.42
JAK1 P23458 1/20 0.41
TDP1 Q9NUW8 1/20 0.41

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
SCHEMBL2471990 0.89 CYP2C19 (0.58) CYP2C19MGLLFNTAFNTBMALT1
SCHEMBL2472073 0.79 SMARCA2 (0.52) SMARCA2SMARCA4KMT2AJAK1
SCHEMBL1553389 0.73 ROCK2 (0.61) KMT2ATDP1
SCHEMBL22644367 0.72 SMARCA2 (0.50) SMARCA2SMARCA4JAK1
SCHEMBL12833234 0.72 RXFP1 (0.63) CYP2C19POLBHSD17B10MAPT
SCHEMBL17796425 0.72 TYK2 (0.59) SMARCA2SMARCA4KMT2AJAK1
Hydrochloric Acid SCHEMBL27414471 0.72 ROCK2 (0.60) KMT2ATDP1
SCHEMBL1554428 0.71 PTPN1 (0.67) MGLLPOLBKMT2AMAPTTDP1
SCHEMBL1553796 0.69 PTPN1 (0.76) CYP2C19MGLLTDP1
SCHEMBL1554138 0.69 PTPN1 (0.60) MGLLPOLBKMT2AMAPTTDP1

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-2010048673-A1 MODULATION OF CELLULAR DIFFERENTIATION AND USES THEREFOR MURDOCH CHILDRENS RESEARCH INSTITUTE (AU) 2010-05-06 WO disclosed