SCHEMBL9602040

SCHEMBL9602040

CC1=CC(c2ccccc2[N+](=O)[O-])C(C(=O)OCC(C)C)=C(C)N1C

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CACNA1D Q01668 7/20 0.57
CACNA1C Q13936 6/20 0.57
CACNA1F O60840 5/20 0.57
CACNA1S Q13698 5/20 0.57
ABCC4 O15439 2/20 0.57
ABCB11 O95342 2/20 0.57
LMNA P02545 2/20 0.57
CYP1A2 P05177 2/20 0.57
ADORA3 P0DMS8 2/20 0.57
ADORA2A P29274 2/20 0.57
ADORA1 P30542 2/20 0.57
OPRM1 P35372 2/20 0.57
SCN1A P35498 2/20 0.57
HTR2B P41595 2/20 0.57
KCNH2 Q12809 2/20 0.57
SCN5A Q14524 2/20 0.57
SCN2A Q99250 2/20 0.57
SCN3A Q9NY46 2/20 0.57
NR1I2 O75469 1/20 0.57
NR3C1 P04150 1/20 0.57

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
SCHEMBL10542632 0.85 CACNA1D (0.55) CACNA1DCACNA1CCACNA1FCACNA1SABCC4
SCHEMBL10733629 0.82 CACNA1F (0.76) CACNA1DCACNA1CCACNA1FCACNA1SABCC4
SCHEMBL4608919 0.82 CACNA1C (0.64) CACNA1DCACNA1CCACNA1FCACNA1SABCC4
SCHEMBL4608536 0.76 CACNA1D (0.92) CACNA1DCACNA1CCACNA1FCACNA1SABCC4
SCHEMBL10109201 0.73 CACNA1C (0.72) CACNA1DCACNA1CCACNA1FCACNA1SABCC4
SCHEMBL9765770 0.73 CACNA1C (0.86) CACNA1DCACNA1CCACNA1FCACNA1SABCC4
SCHEMBL7890630 0.73 MAPT (0.53) CACNA1DCACNA1CCACNA1FCACNA1SABCC4
Nisoldipine SCHEMBL1172989 0.72 CACNA1C (1.00) CACNA1DCACNA1CCACNA1FCACNA1SABCC4
Nisoldipine SCHEMBL19348996 0.72 CACNA1C (1.00) CACNA1DCACNA1CCACNA1FCACNA1SABCC4
Nisoldipine SCHEMBL39780 0.72 CACNA1C (1.00) CACNA1DCACNA1CCACNA1FCACNA1SABCC4

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-0204951-B1 USE OF CALCIUM CHANNEL BLOCKERS IN THE PRODUCTION OF COMPOSITIONS FOR WITHDRAWAL SYMPTOMS MILES INC. (US) 1993-01-20 EP disclosed
US-4797410-A CALCIUM CHANNEL BLOCKING COMPOUNDS MILES INC. (US) 1989-01-10 US disclosed
EP-0204951-A2 Use of calcium channel blockers in the production of compositions for withdrawal symptoms MILES INC. (US) 1986-12-17 EP disclosed