SCHEMBL8628686

SCHEMBL8628686

N#Cc1cccc(CN2CCC(OS(=O)(=O)c3cc(Cl)cs3)C2=O)c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 2/20 0.40
FNTA P49354 4/20 0.40
FNTB P49356 4/20 0.40
PGGT1B P53609 2/20 0.40
CYP3A4 P08684 1/20 0.40
CCR2 P41597 1/20 0.39
ADRA1D P25100 1/20 0.38
ROCK2 O75116 1/20 0.38
ROCK1 Q13464 1/20 0.38
SIRT2 Q8IXJ6 1/20 0.38
SIRT1 Q96EB6 1/20 0.38
CLPP Q16740 3/20 0.37
ALDH1A1 P00352 1/20 0.36
F2 P00734 2/20 0.35
F10 P00742 2/20 0.35
PSEN1 P49768 1/20 0.35
PSEN2 P49810 1/20 0.35
APH1B Q8WW43 1/20 0.35
NCSTN Q92542 1/20 0.35
APH1A Q96BI3 1/20 0.35

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
SCHEMBL8629049 0.87 ROCK2 (0.39) KCNH2FNTAFNTBPGGT1BCYP3A4
SCHEMBL8625901 0.81 F10 (0.52) KCNH2FNTAFNTBPGGT1BCYP3A4
SCHEMBL8624162 0.78 F10 (0.54) KCNH2FNTAFNTBPGGT1BCYP3A4
SCHEMBL7419120 0.71 SIRT2 (0.48) KCNH2FNTAFNTBPGGT1BCYP3A4
SCHEMBL7482530 0.71 SIRT2 (0.48) KCNH2FNTAFNTBPGGT1BCYP3A4
SCHEMBL12009728 0.71 SIRT2 (0.46) KCNH2FNTAFNTBPGGT1BCYP3A4
SCHEMBL2329937 0.70 F10 (0.51) KCNH2FNTAFNTBPGGT1BCYP3A4
SCHEMBL31110462 0.70 FNTA (0.42) KCNH2FNTAFNTBPGGT1BCYP3A4
SCHEMBL8423834 0.70 F10 (0.41) ADRA1DSIRT2SIRT1ALDH1A1F10
Hydrochloric Acid SCHEMBL2327302 0.70 SIRT2 (0.47) KCNH2FNTAFNTBPGGT1BCYP3A4

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
US-5731315-A Substituted sulfonic acid n- (aminoiminomethyl)phenylalkyl!-azaheterocyclamide compounds RHONE-POULENC RORER PHARMACEUTICALS INC. (US) 1998-03-24 US disclosed