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Sugi Predict / Compounds / SCHEMBL21980586

SCHEMBL21980586

SCHEMBL21980586

CC(C)Nc1cc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(O)c2)n1

nearest known ligand 0.48

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ IDH1 O75874 11/20 0.48
▸ IDH2 P48735 5/20 0.48
▸ SYK P43405 3/20 0.43
▸ ABCG2 Q9UNQ0 3/20 0.43
▸ ABCB1 P08183 2/20 0.43
▸ ABCC1 P33527 2/20 0.43
▸ CYP1A2 P05177 1/20 0.42
▸ FLT3 P36888 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
SCHEMBL16392252 0.93 IDH1 (0.51) IDH1IDH2SYKABCG2ABCB1
SCHEMBL21977983 0.84 IDH2 (0.49) IDH1IDH2SYKABCG2ABCB1
SCHEMBL16392107 0.82 IDH1 (0.60) IDH1IDH2CYP1A2
SCHEMBL21982053 0.82 IDH1 (0.43) IDH1IDH2ABCG2ABCB1ABCC1
SCHEMBL16391858 0.82 ABCG2 (0.53) IDH1ABCG2ABCB1ABCC1FLT3
SCHEMBL16391817 0.81 IDH1 (0.49) IDH1IDH2ABCG2ABCB1ABCC1
SCHEMBL16391606 0.81 ABCG2 (0.56) IDH1IDH2SYKABCG2ABCB1
SCHEMBL21980656 0.81 IDH1 (0.42) IDH1IDH2SYKABCG2ABCB1
SCHEMBL16392129 0.81 IDH1 (0.67) IDH1IDH2CYP1A2
SCHEMBL16392149 0.80 IDH2 (0.48) IDH1IDH2SYKABCG2ABCB1

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-3019480-B1 2,4- OR 4,6-DIAMINOPYRIMIDINE COMPOUNDS AS IDH2 MUTANTS INHIBITORS FOR THE TREATMENT OF CANCER AGIOS PHARMACEUTICALS INC (US) 2020-05-06 — — EP disclosed
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