SCHEMBL9687908

SCHEMBL9687908

COc1cc(CCNC(=O)C(F)(F)F)cc2c(O)n[nH]c12

nearest known ligand 0.47

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 4/20 0.42
MTNR1B P49286 3/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
GAA P10253 1/20 0.39
MAPT P10636 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39
NQO2 P16083 1/20 0.39
HPGD P15428 1/20 0.38
TSHR P16473 1/20 0.38
MAPK1 P28482 1/20 0.38
ALDH1A1 P00352 1/20 0.38
HTT P42858 1/20 0.38

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
SCHEMBL9689449 0.80 MTNR1A (0.43) MTNR1AMTNR1BNQO2ALDH1A1
SCHEMBL25179253 0.76 MTNR1A (0.46) MTNR1AMTNR1BNQO2
SCHEMBL9688536 0.76 TAAR1 (0.49) TSHRMAPK1
SCHEMBL9688803 0.76 MTNR1A (0.44) MTNR1AMTNR1BNQO2TSHRALDH1A1
SCHEMBL25186090 0.73 MTNR1A (0.46) MTNR1AMTNR1BSMN1; SMN2NQO2ALDH1A1
SCHEMBL1968355 0.73 CA12 (0.66) SMN1; SMN2GAAMAPTALDH1A1
SCHEMBL25186468 0.72 MTNR1A (0.43) MTNR1AMTNR1BNQO2
SCHEMBL25198660 0.72 MTNR1A (0.46) MTNR1AMTNR1BSMN1; SMN2NQO2
SCHEMBL21693911 0.72 MEN1 (0.48) SMN1; SMN2MAPTHPGDTSHR
SCHEMBL25183361 0.72 MTNR1A (0.45) MTNR1AMTNR1BSMN1; SMN2NQO2ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0189473-B1 NEW DOPAMINE DERIVATIVES, PROCESS FOR THEIR PRODUCTION, AND THEIR USE AS MEDICINAL PRODUCTS SCHERING AKTIENGESELLSCHAFT (DE) 1992-05-27 EP disclosed
US-4958026-A HYPOTENSIVE AGENTS SCHERING AKTIENGESLLSCHAFT (DE) 1990-09-18 US disclosed
EP-0189473-A1 NEW DOPAMINE DERIVATIVES, PROCESS FOR THEIR PRODUCTION, AND THEIR USE AS MEDICINAL PRODUCTS. SCHERING AG (DE) 1986-08-06 EP disclosed
WO-1986001204-A1 NEW DOPAMINE DERIVATIVES, PROCESS FOR THEIR PRODUCTION, AND THEIR USE AS MEDICINAL PRODUCTS SCHERING AKTIENGESELLSCHAFT (DE) 1986-02-27 WO disclosed