SCHEMBL9689052

SCHEMBL9689052

CCC(CCC(OS(C)(=O)=O)N1CCNCC1)c1cc(N2CCCC2)nc(N2CCCC2)n1

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 4/20 0.44
CASP4 P49662 4/20 0.44
CASP5 P51878 4/20 0.44
HRH4 Q9H3N8 2/20 0.34
HRH1 P35367 1/20 0.33
USP2 O75604 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
GBA1 P04062 2/20 0.31
APAF1 O14727 1/20 0.30
GAA P10253 1/20 0.30
MAPT P10636 1/20 0.30
PPP1CA P62136 1/20 0.30
SENP8 Q96LD8 1/20 0.30
SENP7 Q9BQF6 1/20 0.30
SENP6 Q9GZR1 1/20 0.30

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
SCHEMBL9690143 0.84 HRH1 (0.40) CASP1CASP4CASP5HRH4HRH1
SCHEMBL9688175 0.81 CASP1 (0.51) CASP1CASP4CASP5HRH4HRH1
Hydrochloric Acid SCHEMBL9690244 0.80 CASP1 (0.50) CASP1CASP4CASP5HRH4HRH1
SCHEMBL9689126 0.74 SLC6A4 (0.37) TDP1MAPT
SCHEMBL9690206 0.73 CASP1 (0.48) CASP1CASP4CASP5HRH4HRH1
Hydrochloric Acid SCHEMBL9689568 0.72 CASP1 (0.47) CASP1CASP4CASP5HRH4HRH1
SCHEMBL9689160 0.71 CASP1 (0.46) CASP1CASP4CASP5HRH4HRH1
SCHEMBL9689542 0.71 CASP1 (0.46) CASP1CASP4CASP5HRH4HRH1
Hydrochloric Acid SCHEMBL9690260 0.70 CASP1 (0.45) CASP1CASP4CASP5HRH4HRH1
Hydrochloric Acid SCHEMBL9689164 0.70 CASP1 (0.45) CASP1CASP4CASP5HRH4HRH1

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
EP-0487510-A1 Pharmaceutically active amines THE UPJOHN COMPANY (US) 1992-05-27 EP disclosed