SCHEMBL21781940

SCHEMBL21781940

COC(C(C)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCC(=O)N(CCC#N)C2CCC(C(N)=O)CC2)cc1)C1CCCN1C=O

nearest known ligand 0.36

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
AKT1 P31749 3/20 0.36
CYP3A4 P08684 1/20 0.34
QRFPR Q96P65 2/20 0.34
OPRM1 P35372 4/20 0.33
OPRD1 P41143 4/20 0.33
LCK P06239 2/20 0.32
SLC40A1 Q9NP59 4/20 0.32
ITGB1 P05556 1/20 0.32
ITGA5 P08648 1/20 0.32
PSMB8 P28062 1/20 0.32
PSMB5 P28074 1/20 0.32
CBX7 O95931 1/20 0.31
CDYL2 Q8N8U2 1/20 0.31
CBX8 Q9HC52 1/20 0.31

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
SCHEMBL21781939 0.82 AKT1 (0.37) AKT1CYP3A4LCKITGB1ITGA5
SCHEMBL21782018 0.81 AKT1 (0.37) AKT1CYP3A4QRFPROPRM1OPRD1
SCHEMBL21782113 0.81 AKT1 (0.41) AKT1CYP3A4OPRM1OPRD1LCK
SCHEMBL21781948 0.78 AKT1 (0.41) AKT1CYP3A4OPRM1OPRD1LCK
SCHEMBL21782075 0.78 AKT1 (0.40) AKT1CYP3A4OPRM1OPRD1LCK
SCHEMBL21781926 0.77 AKT1 (0.42) AKT1LCKITGB1ITGA5PSMB8
SCHEMBL22561364 0.77 KDM1A (0.39) AKT1LCKITGB1ITGA5
SCHEMBL21781883 0.76 AKT1 (0.40) AKT1CYP3A4OPRM1OPRD1LCK
SCHEMBL21781778 0.76 KLKB1 (0.40) AKT1LCK
SCHEMBL21781988 0.74 KDM1A (0.41) AKT1LCK

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-3617221-A1 CYTOTOXIN AND CONJUGATE, USES OF SAME, AND PREPARATION METHOD THEREFOR Sichuan Kelun-Biotech Biopharmaceutical Co., Ltd. (CN) 2020-03-04 EP disclosed