SCHEMBL30833766

SCHEMBL30833766

COc1cccc(CN[SH](=O)=O)c1Nc1nc(Nc2ccc3cnn(C)c3c2)ncc1Br

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CDK19 Q9BWU1 2/20 0.45
ALK Q9UM73 2/20 0.45
EGFR P00533 6/20 0.41
IGF1R P08069 2/20 0.40
NTRK1 P04629 1/20 0.40
SYK P43405 2/20 0.40
ULK1 O75385 1/20 0.40
PTK2 Q05397 1/20 0.40
BRD4 O60885 1/20 0.39
JAK3 P52333 3/20 0.38
JAK2 O60674 1/20 0.38
JAK1 P23458 1/20 0.38
CHEK1 O14757 1/20 0.37
NTRK2 Q16620 1/20 0.37

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
SCHEMBL30833769 0.86 ALK (0.44) CDK19ALKEGFRIGF1RNTRK1
SCHEMBL29190593 0.84 ALK (0.49) CDK19ALKEGFRSYKULK1
SCHEMBL30833673 0.78 SYK (0.45) CDK19ALKEGFRSYKJAK3
SCHEMBL30833671 0.75 JAK2 (0.42) CDK19ALKEGFRIGF1RSYK
SCHEMBL29190630 0.75 EGFR (0.54) CDK19ALKEGFRIGF1RSYK
SCHEMBL30833636 0.74 ALK (0.42) CDK19ALKEGFRIGF1RSYK
SCHEMBL30833758 0.74 SYK (0.46) CDK19ALKIGF1RSYKJAK3
SCHEMBL30833810 0.72 ALK (0.49) CDK19ALKEGFRIGF1RSYK
SCHEMBL29190704 0.72 ALK (0.49) CDK19ALKEGFRIGF1RSYK
SCHEMBL29190613 0.71 ALK (0.49) CDK19ALKEGFRIGF1RSYK

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
CN-113896744-B Selective EGFR inhibitor 成都先导药物开发股份有限公司 2024-04-16 CN disclosed