SCHEMBL10823937

SCHEMBL10823937

CC1=C(C(=O)OCCO[N+](=O)[O-])C(c2cccc3nonc23)C(C(=O)OC(C)C)=C(C)N1

nearest known ligand 0.75

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 2/20 0.75
CACNA1C Q13936 11/20 0.70
CYP1A2 P05177 5/20 0.69
CYP3A4 P08684 4/20 0.69
CYP2C9 P11712 4/20 0.69
CYP2C19 P33261 4/20 0.69
MEN1 O00255 3/20 0.69
KMT2A Q03164 3/20 0.69
CYP2D6 P10635 2/20 0.69
NR1I2 O75469 2/20 0.69
ABCB11 O95342 2/20 0.69
NR3C1 P04150 2/20 0.69
ADORA3 P0DMS8 2/20 0.69
PDE4D Q08499 2/20 0.69
KCNH2 Q12809 2/20 0.69
PDE3A Q14432 2/20 0.69
SCN5A Q14524 2/20 0.69
MLNR O43193 1/20 0.69
CYP2C8 P10632 1/20 0.69
ALOX15 P16050 1/20 0.69

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
SCHEMBL7343628 0.89 CYP2C9 (0.80) MAPTCACNA1CCYP1A2CYP3A4CYP2C9
SCHEMBL10925689 0.87 CACNA1C (0.71) MAPTCACNA1CCYP1A2CYP3A4CYP2C9
SCHEMBL10823956 0.87 CYP1A2 (0.75) MAPTCACNA1CCYP1A2CYP3A4CYP2C9
SCHEMBL10823946 0.86 MAPT (0.72) MAPTCACNA1CCYP1A2CYP3A4CYP2C9
SCHEMBL4797073 0.86 CYP1A2 (0.92) MAPTCACNA1CCYP1A2CYP3A4CYP2C9
SCHEMBL9187081 0.86 MAPT (1.00) MAPTCACNA1CCYP1A2CYP3A4CYP2C9
SCHEMBL29600293 0.86 MAPT (1.00) MAPTCACNA1CCYP1A2CYP3A4CYP2C9
SCHEMBL11121365 0.85 MAPT (0.60) MAPTCACNA1CCYP1A2CYP3A4CYP2C9
SCHEMBL10748814 0.84 CYP1A2 (0.72) MAPTCACNA1CCYP1A2CYP3A4CYP2C9
SCHEMBL10724846 0.84 CACNA1C (0.73) MAPTCACNA1CCYP1A2CYP3A4CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4565824-A Certain nitratoalkyl ester dihydropyridines having antihypertensive properties BAYER AKTIENGESELLSCHAFT (DE) 1986-01-21 US disclosed