SCHEMBL7953997

SCHEMBL7953997

CCCOc1ccc(C(=O)Nc2cnc3c(c2)CN(C)CC3)cc1C#N

nearest known ligand 0.53

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.43
HPGD P15428 1/20 0.43
ROCK2 O75116 5/20 0.43
CYP3A4 P08684 1/20 0.43
USP2 O75604 2/20 0.42
LMNA P02545 2/20 0.42
MAPT P10636 2/20 0.42
KDM4E B2RXH2 1/20 0.42
PKM P14618 1/20 0.42
CASP1 P29466 1/20 0.42
ALOX15 P16050 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41
HIF1A Q16665 1/20 0.41
MAP3K14 Q99558 1/20 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
SCHEMBL7945140 0.93 MAPT (0.46) ALDH1A1ROCK2CYP3A4USP2LMNA
Hydrochloric Acid SCHEMBL8128722 0.92 MAPT (0.45) ALDH1A1ROCK2CYP3A4USP2LMNA
SCHEMBL7951748 0.89 ROCK2 (0.49) ALDH1A1ROCK2CYP3A4USP2LMNA
Hydrochloric Acid SCHEMBL8135520 0.88 ROCK2 (0.49) ALDH1A1ROCK2CYP3A4USP2LMNA
SCHEMBL6299426 0.88 ROCK2 (0.54) ROCK2CYP3A4
SCHEMBL7951743 0.88 MAPT (0.52) ROCK2CYP3A4MAPTKDM4EALOX15
SCHEMBL7945192 0.85 HTR2A (0.42) ROCK2CYP3A4MAPTKDM4E
Hydrochloric Acid SCHEMBL8130753 0.84 HTR2A (0.42) ROCK2CYP3A4MAPTKDM4E
SCHEMBL6299445 0.81 ROCK2 (0.56) ROCK2CYP3A4MAPTALOX15
SCHEMBL7951760 0.80 MAPT (0.61) ALDH1A1ROCK2CYP3A4LMNAMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6245778-B1 1,6-naphthyridine anti-convulsants SMITHKLINE BEECHAM P.L.C. (GB) 2001-06-12 US claimed
EP-0986559-A1 1,6-NAPHTHYRIDINE ANTI-CONVULSANTS SMITHKLINE BEECHAM PLC (GB) 2000-03-22 EP claimed
WO-1998054184-A1 1,6-NAPHTHYRIDINE ANTI-CONVULSANTS SMITHKLINE BEECHAM PLC (GB) 1998-12-03 WO claimed
US-6245778-B1 1,6-naphthyridine anti-convulsants SMITHKLINE BEECHAM P.L.C. (GB) 2001-06-12 US disclosed
EP-0986559-A1 1,6-NAPHTHYRIDINE ANTI-CONVULSANTS SMITHKLINE BEECHAM PLC (GB) 2000-03-22 EP disclosed
WO-1998054184-A1 1,6-NAPHTHYRIDINE ANTI-CONVULSANTS SMITHKLINE BEECHAM PLC (GB) 1998-12-03 WO disclosed