Sugi Predict

Sugi Predict / Compounds / SCHEMBL20034497

SCHEMBL20034497

SCHEMBL20034497

c1cnnc(CCCCc2nncs2)c1

nearest known ligand 0.34

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 1/20 0.34
▸ CES1 P23141 2/20 0.33
▸ CTDSP1 Q9GZU7 1/20 0.32
▸ CYP2C9 P11712 1/20 0.32
▸ NAMPT P43490 1/20 0.32
▸ HRH1 P35367 1/20 0.31
▸ GLS O94925 1/20 0.30
▸ KCNH2 Q12809 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
SCHEMBL18854186 0.97 CYP1A2 (0.34) CYP1A2CES1CTDSP1CYP2C9NAMPT
SCHEMBL18854185 0.78 CYP1A2 (0.44) CYP1A2CES1CTDSP1CYP2C9NAMPT
SCHEMBL3079246 0.73 CYP1A2 (0.47) CYP1A2CES1CTDSP1CYP2C9NAMPT
SCHEMBL655646 0.73 KCNH2 (0.57) CYP1A2CTDSP1KCNH2
SCHEMBL3030999 0.73 CYP1A2 (0.39) CYP1A2CES1CTDSP1HRH1KCNH2
SCHEMBL18596775 0.72 KCNH2 (0.60) CYP1A2CTDSP1HRH1KCNH2
SCHEMBL22308558 0.72 KCNH2 (0.60) CYP1A2CTDSP1HRH1KCNH2
SCHEMBL22307320 0.72 KCNH2 (0.60) CYP1A2CTDSP1HRH1KCNH2
SCHEMBL482984 0.72 KCNH2 (0.60) CYP1A2CTDSP1HRH1KCNH2
SCHEMBL31036061 0.72 HRH1 (0.38) CYP1A2CES1CTDSP1HRH1KCNH2

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-9938267-B2 Heterocyclic inhibitors of glutaminase CALITHERA BIOSCIENCES, INC. (US) 2018-04-10 — — US disclosed