SCHEMBL30833779

SCHEMBL30833779

O=[SH](=O)NCc1ccccc1Nc1nc(Nc2ccc3nccnc3c2)ncc1Br

nearest known ligand 0.48

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
EGFR P00533 2/20 0.48
MAPK8 P45983 2/20 0.44
CDK1 P06493 7/20 0.43
IGF1R P08069 4/20 0.43
SYK P43405 2/20 0.42
GSK3B P49841 1/20 0.41
CDK2 P24941 1/20 0.39
KDR P35968 1/20 0.39
ULK1 O75385 1/20 0.39
CDK19 Q9BWU1 1/20 0.39
ALK Q9UM73 1/20 0.39

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
SCHEMBL30833790 0.85 IGF1R (0.44) MAPK8CDK1IGF1RCDK19ALK
SCHEMBL30833709 0.84 CDK1 (0.55) MAPK8CDK1IGF1RSYKGSK3B
SCHEMBL30833768 0.84 ALK (0.46) EGFRMAPK8CDK1IGF1RSYK
SCHEMBL30833786 0.83 EGFR (0.48) EGFRMAPK8CDK1IGF1RSYK
SCHEMBL30833735 0.83 EGFR (0.52) EGFR
SCHEMBL30833777 0.82 JAK3 (0.41) EGFRMAPK8IGF1RSYKGSK3B
SCHEMBL29190630 0.81 EGFR (0.54) EGFRMAPK8CDK1IGF1RSYK
SCHEMBL29190628 0.79 IGF1R (0.46) MAPK8IGF1R
SCHEMBL30833634 0.79 IGF1R (0.46) MAPK8IGF1R
SCHEMBL29190693 0.79 GLO1 (0.54) EGFRMAPK8CDK1IGF1RCDK2

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