SCHEMBL9824685

SCHEMBL9824685

COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(S(C)(=O)=O)ccc1OCCCCBr

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 2/20 0.43
KDM4E B2RXH2 2/20 0.41
ABCC4 O15439 1/20 0.41
PLIN1 O60240 1/20 0.41
CACNA1F O60840 1/20 0.41
GMNN O75496 1/20 0.41
KCNK2 O95069 1/20 0.41
ABCB11 O95342 1/20 0.41
ALDH1A1 P00352 1/20 0.41
GSR P00390 1/20 0.41
LMNA P02545 1/20 0.41
TP53 P04637 1/20 0.41
CYP1A2 P05177 1/20 0.41
CYP3A4 P08684 1/20 0.41
ADORA3 P0DMS8 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C9 P11712 1/20 0.41
HPGD P15428 1/20 0.41
TSHR P16473 1/20 0.41
ALOX12 P18054 1/20 0.41

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
SCHEMBL9824624 0.91 DRD1 (0.42) MAPTKDM4EABCC4PLIN1CACNA1F
SCHEMBL9789920 0.83 ADORA3 (0.52) MAPTKDM4EABCC4PLIN1CACNA1F
SCHEMBL10689136 0.82 HSD17B10 (0.51) MAPTKDM4EABCC4PLIN1CACNA1F
SCHEMBL10686314 0.79 ATM (0.44) MAPTCYP1A2CYP3A4CYP2D6
SCHEMBL10692951 0.76 ADORA3 (0.53) MAPTKDM4EABCC4PLIN1CACNA1F
SCHEMBL7400745 0.76 ADORA3 (0.55) MAPTKDM4EABCC4PLIN1CACNA1F
SCHEMBL10628072 0.75 ADORA3 (0.48) MAPTKDM4EABCC4PLIN1CACNA1F
SCHEMBL7396515 0.75 ADORA3 (0.43) MAPTKDM4EABCC4PLIN1CACNA1F
SCHEMBL10567349 0.75 ADORA3 (0.52) MAPTKDM4EABCC4PLIN1CACNA1F
SCHEMBL7403448 0.74 ADORA3 (0.43) MAPTLMNACYP1A2CYP3A4ADORA3

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-0167371-B1 DIHYDROPYRIDINE COMPOUNDS, THEIR PRODUCTION, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM YAMANOUCHI PHARMACEUTICAL CO. LTD. (JP) 1991-03-06 EP disclosed
US-4727082-A CARDIOVASCULAR DISORDERS YAMANOUCHI PHARMACEUTICAL CO., LTD. (JP) 1988-02-23 US disclosed
EP-0167371-A2 Dihydropyridine compounds, their production, and pharmaceutical compositions containing them YAMANOUCHI PHARMACEUTICAL CO. LTD. (JP) 1986-01-08 EP disclosed