SCHEMBL9833461

SCHEMBL9833461

CCC1(CC)C(=O)Nc2cc([N+](=O)[O-])c(NC(C)=O)cc21

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 1/20 0.44
NPSR1 Q6W5P4 3/20 0.43
POLB P06746 3/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
ALDH1A1 P00352 2/20 0.43
GALR2 O43603 1/20 0.43
MITF O75030 1/20 0.43
LMNA P02545 1/20 0.43
HSP90AA1 P07900 1/20 0.43
HPGD P15428 1/20 0.43
XBP1 P17861 1/20 0.43
CCR6 P51684 1/20 0.43
MAPT P10636 3/20 0.42
HTT P42858 2/20 0.40
CHEK1 O14757 1/20 0.39
DAPK3 O43293 1/20 0.39
PRKD3 O94806 1/20 0.39
MET P08581 1/20 0.39
PDGFRA P16234 1/20 0.39
FLT1 P17948 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
SCHEMBL2488888 0.84 NPSR1 (0.45) KMT2ANPSR1POLBSMN1; SMN2ALDH1A1
SCHEMBL9831423 0.82 MAPT (0.40) KMT2ANPSR1POLBSMN1; SMN2ALDH1A1
SCHEMBL10566019 0.81 SMN1; SMN2 (0.55) KMT2APOLBSMN1; SMN2ALDH1A1MITF
SCHEMBL2510167 0.80 ALDH3A1 (0.42) KMT2ANPSR1POLBSMN1; SMN2ALDH1A1
SCHEMBL9833125 0.79 MAPT (0.54) KMT2ANPSR1POLBSMN1; SMN2ALDH1A1
SCHEMBL9833300 0.79 NPSR1 (0.45) KMT2ANPSR1POLBSMN1; SMN2ALDH1A1
SCHEMBL9829837 0.77 TDP1 (0.40) KMT2ANPSR1POLBALDH1A1LMNA
SCHEMBL2490045 0.76 KMT2A (0.42) KMT2ANPSR1POLBSMN1; SMN2ALDH1A1
SCHEMBL10534374 0.76 PGR (0.44) KMT2ANPSR1POLBSMN1; SMN2ALDH1A1
SCHEMBL9383682 0.76 NPSR1 (0.42) KMT2ANPSR1POLBSMN1; SMN2ALDH1A1

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
EP-0161632-B1 PYRROLO-BENZIMIDAZOLES, PROCESS FOR THEIR PREPARATION, MEDICAMENTS CONTAINING THEM AND INTERMEDIATES Roche Diagnostics GmbH (DE) 1991-04-10 EP disclosed
US-4963686-A INTERMEDIATES FOR INOTROPIC AGENTS BOEHRINGER MANNHEIM GMBH (DE) 1990-10-16 US disclosed
EP-0161632-A2 Pyrrolo-benzimidazoles, process for their preparation, medicaments containing them and intermediates Roche Diagnostics GmbH (DE) 1985-11-21 EP disclosed