SCHEMBL457080

SCHEMBL457080

CC(C)C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(N)=O

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.56
KMT2A Q03164 2/20 0.56
KDM4E B2RXH2 1/20 0.56
POLB P06746 1/20 0.56
HPGDS O60760 2/20 0.51
CA1 P00915 2/20 0.48
CA12 O43570 1/20 0.48
CA9 Q16790 1/20 0.48
CYP3A4 P08684 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
GRN P28799 1/20 0.47
SORT1 Q99523 1/20 0.47
MEN1 O00255 1/20 0.46
MAPT P10636 1/20 0.46
RAB9A P51151 1/20 0.46
GAA P10253 1/20 0.46
TAS1R3 Q7RTX0 2/20 0.46
TAS1R1 Q7RTX1 2/20 0.46
ICMT O60725 1/20 0.43
CLPP Q16740 2/20 0.43

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
SCHEMBL455429 1.00 ALDH1A1 (0.56) ALDH1A1KMT2AKDM4EPOLBHPGDS
SCHEMBL455428 1.00 ALDH1A1 (0.56) ALDH1A1KMT2AKDM4EPOLBHPGDS
SCHEMBL9755640 0.95 ALDH1A1 (0.52) ALDH1A1KMT2AKDM4EPOLBHPGDS
SCHEMBL9755630 0.88 ALDH1A1 (0.50) ALDH1A1KMT2AKDM4EPOLBHPGDS
SCHEMBL735245 0.88 ALDH1A1 (0.72) ALDH1A1KMT2AKDM4EPOLBCA1
SCHEMBL452263 0.88 ALDH1A1 (0.72) ALDH1A1KMT2AKDM4EPOLBCA1
SCHEMBL452264 0.88 ALDH1A1 (0.72) ALDH1A1KMT2AKDM4EPOLBCA1
SCHEMBL8964497 0.85 TAS1R3 (0.65) ALDH1A1KMT2AKDM4EPOLBGAA
SCHEMBL8964493 0.85 TAS1R3 (0.65) ALDH1A1KMT2AKDM4EPOLBGAA
SCHEMBL9755632 0.85 KMT2A (0.43) ALDH1A1KMT2AKDM4EPOLBHPGDS

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2616169-A2 CHROMATOGRAPHY MEMBRANES FOR THE PURIFICATION OF CHIRAL COMPOUNDS Natrix Separations Inc. (CA) 2013-07-24 EP claimed
WO-2012037101-A2 CHROMATOGRAPHY MEMBRANES FOR THE PURIFICATION OF CHIRAL COMPOUNDS NATRIX SEPARATIONS INC. (CA) 2012-03-22 WO claimed
EP-2616169-A2 CHROMATOGRAPHY MEMBRANES FOR THE PURIFICATION OF CHIRAL COMPOUNDS Natrix Separations Inc. (CA) 2013-07-24 EP disclosed
WO-2012037101-A2 CHROMATOGRAPHY MEMBRANES FOR THE PURIFICATION OF CHIRAL COMPOUNDS NATRIX SEPARATIONS INC. (CA) 2012-03-22 WO disclosed
US-20120064601-A1 Chromatography Membranes for the Purification of Chiral Compounds NATRIX SEPARATIONS INC. (CA) 2012-03-15 US disclosed