SCHEMBL9831591

SCHEMBL9831591

CC1(C#N)C(=O)Nc2cc(NC(=O)c3cccnc3)c([N+](=O)[O-])cc21

nearest known ligand 0.52

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.52
NPC1 O15118 1/20 0.52
ALDH1A1 P00352 4/20 0.42
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
POLB P06746 2/20 0.42
RAB9A P51151 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
ABCB1 P08183 1/20 0.41
ABCC1 P33527 1/20 0.41
CACNA1B Q00975 1/20 0.41
APBA1 Q02410 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
LMNA P02545 1/20 0.41
CYP1A2 P05177 1/20 0.41
CYP3A4 P08684 1/20 0.41
KCNMA1 Q12791 1/20 0.40
HDAC1 Q13547 2/20 0.40

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
SCHEMBL9832931 0.96 MAPT (0.52) MAPTNPC1ALDH1A1MEN1KMT2A
SCHEMBL9834908 0.89 POLB (0.39) MAPTNPC1ALDH1A1MEN1KMT2A
SCHEMBL9831749 0.85 MAPT (0.54) MAPTNPC1ALDH1A1MEN1KMT2A
SCHEMBL9834415 0.85 POLB (0.39) MAPTNPC1ALDH1A1MEN1KMT2A
SCHEMBL9832307 0.84 MAPT (0.57) MAPTNPC1ALDH1A1MEN1KMT2A
SCHEMBL9832729 0.84 MAPT (0.57) MAPTNPC1ALDH1A1MEN1KMT2A
SCHEMBL9832386 0.81 MAPT (0.52) MAPTNPC1ALDH1A1MEN1KMT2A
SCHEMBL9832502 0.81 MAPT (0.54) MAPTNPC1ALDH1A1MEN1KMT2A
SCHEMBL9833026 0.81 MAPT (0.56) MAPTNPC1ALDH1A1MEN1KMT2A
SCHEMBL9831567 0.81 MAPT (0.52) MAPTNPC1ALDH1A1MEN1KMT2A

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
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