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Sugi Predict / Compounds / SCHEMBL16123101

SCHEMBL16123101

SCHEMBL16123101

C[C@@H]1CNc2c(sc3ccc4nc(Nc5ccccc5NC(=O)/C=C/[C@@H]5CNc6c(sc7ccc(C(=O)Nc8cccc(NC(=O)/C=C/CN(C)C)c8)cc67)C(=O)N5)ccc4c23)C(=O)N1

nearest known ligand 0.53

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ MAPKAPK2 P49137 17/20 0.53
▸ CDK1 P06493 6/20 0.42
▸ PIP4K2A P48426 2/20 0.40
▸ PIP4K2B P78356 2/20 0.40
▸ ABCB11 O95342 1/20 0.40

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
SCHEMBL16123102 0.86 MAPKAPK2 (0.55) MAPKAPK2CDK1ABCB11
SCHEMBL17361132 0.86 MAPKAPK2 (0.55) MAPKAPK2CDK1ABCB11
SCHEMBL17361148 0.83 MAPKAPK2 (0.75) MAPKAPK2CDK1PIP4K2APIP4K2B
SCHEMBL16123211 0.83 MAPKAPK2 (0.75) MAPKAPK2CDK1PIP4K2APIP4K2B
SCHEMBL17361156 0.81 MAPKAPK2 (0.75) MAPKAPK2CDK1
SCHEMBL16123206 0.81 MAPKAPK2 (0.75) MAPKAPK2CDK1
SCHEMBL16123386 0.76 MAPKAPK2 (0.67) MAPKAPK2CDK1ABCB11
SCHEMBL16100755 0.75 MAPKAPK2 (0.71) MAPKAPK2CDK1PIP4K2APIP4K2BABCB11
SCHEMBL16100870 0.73 MAPKAPK2 (0.70) MAPKAPK2CDK1
SCHEMBL17361082 0.72 MAPKAPK2 (0.56) MAPKAPK2CDK1

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
WO-2014149164-A1 MK2 INHIBITORS AND USES THEREOF CELGENE AVILOMICS RESEARCH, INC. (US) 2014-09-25 — — WO disclosed
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