SCHEMBL9874758

SCHEMBL9874758

CCOc1nnc(OCC)c2c1nc(C(C)C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1

nearest known ligand 0.58

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
AGTR1 P30556 5/20 0.48
MME P08473 2/20 0.48
PPARG P37231 4/20 0.47
ABCB11 O95342 1/20 0.47
EGFR P00533 1/20 0.47
ERBB2 P04626 1/20 0.47
CYP3A4 P08684 1/20 0.47
ADORA3 P0DMS8 1/20 0.47
CYP2C9 P11712 1/20 0.47
ADRB3 P13945 1/20 0.47
ADRA2B P18089 1/20 0.47
SLC6A2 P23975 1/20 0.47
TBXAS1 P24557 1/20 0.47
HTR2C P28335 1/20 0.47
HTR2B P41595 1/20 0.47
AGTR2 P50052 1/20 0.47
PDE3A Q14432 1/20 0.47
LTB4R2 Q9NPC1 1/20 0.47

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
SCHEMBL9874863 0.91 AGTR1 (0.45) AGTR1PPARGAGTR2
SCHEMBL9874150 0.89 PPARG (0.48) PPARG
SCHEMBL9879537 0.88 PPARG (0.46) PPARG
SCHEMBL9873500 0.88 AGTR1 (0.47) AGTR1PPARGAGTR2
SCHEMBL9873840 0.88 PPARG (0.51) AGTR1PPARGABCB11EGFRERBB2
SCHEMBL9873268 0.87 PPARG (0.45) PPARG
SCHEMBL9874461 0.86 AGTR1 (0.45) AGTR1PPARGAGTR2
SCHEMBL9871282 0.86 PPARG (0.42) AGTR1PPARGAGTR2
SCHEMBL9873708 0.85 PPARG (0.44) AGTR1PPARG
SCHEMBL9874256 0.85 AGTR1 (0.43) AGTR1PPARGAGTR2

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
WO-1991019715-A1 1H-SUBSTITUTED-IMIDAZO[4,5-d]PYRIDAZINE COMPOUNDS FOR TREATMENT OF CARDIOVASCULAR DISORDERS G.D. SEARLE & CO. (US) 1991-12-26 WO disclosed