SCHEMBL9755626

SCHEMBL9755626

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

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.42
KMT2A Q03164 3/20 0.42
KDM4E B2RXH2 1/20 0.42
POLB P06746 1/20 0.42
CLPP Q16740 2/20 0.39
GAA P10253 1/20 0.39
BACE1 P56817 2/20 0.38
RAB9A P51151 2/20 0.38
ALOX12 P18054 1/20 0.38
MEN1 O00255 2/20 0.37
MAPT P10636 1/20 0.37
ICMT O60725 1/20 0.36
NPC1 O15118 1/20 0.36
SMN1; SMN2 Q16637 2/20 0.35
HPGD P15428 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
OPRM1 P35372 1/20 0.35
OPRD1 P41143 1/20 0.35
OPRK1 P41145 1/20 0.35
CYP3A4 P08684 1/20 0.35

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
SCHEMBL9755636 0.93 ALDH1A1 (0.45) ALDH1A1KMT2AKDM4EPOLBCLPP
SCHEMBL9755628 0.91 OPRD1 (0.44) ALDH1A1KMT2AKDM4EPOLBGAA
SCHEMBL9755635 0.90 OPRD1 (0.43) ALDH1A1KMT2AKDM4EPOLBCLPP
SCHEMBL9755624 0.87 OPRM1 (0.42) GAAOPRM1OPRD1OPRK1
SCHEMBL9755625 0.86 GAA (0.46) ALDH1A1KMT2AKDM4EPOLBGAA
SCHEMBL9755630 0.82 ALDH1A1 (0.50) ALDH1A1KMT2AKDM4EPOLBCLPP
SCHEMBL9755638 0.80 ALDH1A1 (0.46) ALDH1A1KMT2AKDM4EPOLBCLPP
SCHEMBL9755640 0.80 ALDH1A1 (0.52) ALDH1A1KMT2AKDM4EPOLBCLPP
SCHEMBL9755632 0.78 KMT2A (0.43) ALDH1A1KMT2AKDM4EPOLBCLPP
SCHEMBL9120911 0.75 ALDH1A1 (0.44) ALDH1A1KMT2AKDM4EPOLBGAA

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
WO-1991019984-A1 CARBOXYL-TERMINAL PROTEIN SEQUENCING METHOD AND APPARATUS THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 1991-12-26 WO disclosed
US-5064767-A CARBOXYL-TERMINAL PROTEIN SEQUENCING METHOD AND KIT THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 1991-11-12 US disclosed