SCHEMBL29945762

SCHEMBL29945762

COc1c(C#N)cccc1[C@@H](C)NC(=O)OC(C)(C)C

nearest known ligand 0.44

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 1/20 0.44
CTSS P25774 9/20 0.41
CTSK P43235 8/20 0.41
AAK1 Q2M2I8 1/20 0.41
CTSB P07858 3/20 0.40
CTSL P07711 2/20 0.40
PTPN1 P18031 1/20 0.39
SOS1 Q07889 2/20 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
SCHEMBL28880437 1.00 TRPA1 (0.44) TRPA1CTSSCTSKAAK1CTSB
SCHEMBL23563604 1.00 TRPA1 (0.44) TRPA1CTSSCTSKAAK1CTSB
SCHEMBL25847566 0.87 TRPA1 (0.41) TRPA1CTSSCTSKAAK1CTSB
SCHEMBL29945842 0.85 TRPA1 (0.46) TRPA1CTSSCTSKAAK1CTSB
SCHEMBL28880409 0.85 TRPA1 (0.46) TRPA1CTSSCTSKAAK1CTSB
SCHEMBL23563447 0.85 TRPA1 (0.46) TRPA1CTSSCTSKAAK1CTSB
SCHEMBL29278101 0.84 TRPA1 (0.50) TRPA1CTSSCTSKAAK1CTSB
SCHEMBL23525871 0.83 SOS1 (0.43) SOS1
SCHEMBL23525873 0.83 SOS1 (0.43) SOS1
SCHEMBL30014661 0.83 SOS1 (0.43) SOS1

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-115135315-A SOS1 inhibitors 米拉蒂治疗股份有限公司 2022-09-30 CN disclosed