SCHEMBL7416441

SCHEMBL7416441

CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC2CCCO2)=C(C)N1

nearest known ligand 0.69

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 0.64
KMT2A Q03164 4/20 0.63
CACNA1F O60840 9/20 0.63
CACNA1D Q01668 9/20 0.63
CACNA1S Q13698 9/20 0.63
CACNA1C Q13936 9/20 0.63
ADORA3 P0DMS8 1/20 0.63
CACNA1B Q00975 1/20 0.62
PDE1C Q14123 1/20 0.61
HIF1A Q16665 3/20 0.59
MEN1 O00255 3/20 0.59
CYP1A2 P05177 3/20 0.59
CYP3A4 P08684 3/20 0.59
CYP2C9 P11712 3/20 0.59
CYP2C19 P33261 3/20 0.59
MAPT P10636 2/20 0.59
CYP2D6 P10635 2/20 0.59
TSHR P16473 2/20 0.59
NFKB1 P19838 2/20 0.59
THPO P40225 2/20 0.59

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
SCHEMBL6955134 0.96 POLB (0.68) POLBKMT2ACACNA1FCACNA1DCACNA1S
SCHEMBL7132512 0.93 POLB (0.75) POLBKMT2ACACNA1FCACNA1DCACNA1S
SCHEMBL10364949 0.89 KMT2A (0.65) POLBKMT2AADORA3CACNA1BMEN1
SCHEMBL10668372 0.85 POLB (0.55) POLBKMT2ACACNA1FCACNA1DCACNA1S
SCHEMBL10666490 0.84 CACNA1F (0.57) POLBKMT2ACACNA1FCACNA1DCACNA1S
SCHEMBL10391380 0.84 CACNA1F (0.63) POLBKMT2ACACNA1FCACNA1DCACNA1S
SCHEMBL10391383 0.84 CACNA1F (0.63) POLBKMT2ACACNA1FCACNA1DCACNA1S
SCHEMBL10670264 0.83 KMT2A (0.76) POLBKMT2ACACNA1FCACNA1DCACNA1S
SCHEMBL10721143 0.83 CACNA1F (0.59) POLBKMT2ACACNA1FCACNA1DCACNA1S
SCHEMBL10721151 0.83 CACNA1F (0.59) POLBKMT2ACACNA1FCACNA1DCACNA1S

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0126094-A1 NEW 1,4-DIHYDROPYRIDINE ESTERS AND PREPARATION METHODS THEREOF AND DRUGS CONTAINING SAID ESTERS. CERMOL SA (CH) 1984-11-28 EP claimed
WO-1984002132-A1 NEW 1,4-DIHYDROPYRIDINE ESTERS AND PREPARATION METHODS THEREOF AND DRUGS CONTAINING SAID ESTERS CERMOL SA (CH) 1984-06-07 WO claimed
EP-0126094-B1 NEW 1,4-DIHYDROPYRIDINE ESTERS AND PREPARATION METHODS THEREOF AND DRUGS CONTAINING SAID ESTERS CERMOL S.A. (CH) 1990-06-20 EP disclosed
US-4727066-A CARDIOVASCULAR DISORDERS CERMOL S.A. (CH) 1988-02-23 US disclosed
US-4656181-A CARDIOTONIC AGENTS CERMOL S.A. (CH) 1987-04-07 US disclosed
EP-0126094-A1 NEW 1,4-DIHYDROPYRIDINE ESTERS AND PREPARATION METHODS THEREOF AND DRUGS CONTAINING SAID ESTERS. CERMOL SA (CH) 1984-11-28 EP disclosed
WO-1984002132-A1 NEW 1,4-DIHYDROPYRIDINE ESTERS AND PREPARATION METHODS THEREOF AND DRUGS CONTAINING SAID ESTERS CERMOL SA (CH) 1984-06-07 WO disclosed