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Compound Detail

CHEMBL4753756

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CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(N[C@H]3CC[C@H](Nc4ncnc5cc(OC)c(NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc45)CC3)ncnc2cc1OC)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753756
Phase Preclinical
Structure Type MOL
InChI Key YIZXATJRZDXIBK-ZOGJLHJXSA-N
12
Targets
12
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

1051.3
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C54H78N14O8
MW 1051.31

Activity Summary

IC50 11 meas. best 10.0
Ki 1 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 10.0 10.0 0.1 1
MDA-MB-231
CHEMBL400
 IC50 9.85 9.85 0.1 1
OVCAR-3
CHEMBL614213
 IC50 9.7 9.7 0.2 1
BXPC-3
CHEMBL614530
 IC50 9.7 9.7 0.2 1
PANC-1
CHEMBL614139
 IC50 9.05 9.05 0.9 1
J82
CHEMBL614586
 IC50 7.76 7.76 17.4 1
MCF7
CHEMBL387
 IC50 7.72 7.72 19.2 1
MDA-MB-468
CHEMBL614335
 IC50 7.56 7.56 27.8 1
E3 ubiquitin-protein ligase XIAP
CHEMBL4198
 Ki 7.19 7.19 64.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.45 5.45 3560.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.45 4.45 35700.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.36 4.36 43600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 0.1 nM 10.0 Cytotoxicity against human MIA PaCa-2 cells 33166687
MDA-MB-231 IC50 = 0.14 nM 9.85 Cytotoxicity against human MDA-MB-231 cells 33166687
OVCAR-3 IC50 = 0.2 nM 9.7 Cytotoxicity against human OVCAR-3 cells 33166687
BXPC-3 IC50 = 0.2 nM 9.7 Cytotoxicity against human BxPC3 cells 33166687
PANC-1 IC50 = 0.9 nM 9.05 Cytotoxicity against human PANC-1 cells 33166687
J82 IC50 = 17.4 nM 7.76 Cytotoxicity against human J82 cells 33166687
MCF7 IC50 = 19.2 nM 7.72 Cytotoxicity against human MCF7 cells 33166687
MDA-MB-468 IC50 = 27.8 nM 7.56 Cytotoxicity against human MDA-MB-468 cells 33166687
E3 ubiquitin-protein ligase XIAP Ki = 64.0 nM 7.19 Binding affinity to human XIAP-BIR3 (241 to 356 residues) 33166687
Cytochrome P450 3A4 IC50 = 3560.0 nM 5.45 Inhibition of CYP3A4 (unknown origin) 33166687
Cytochrome P450 2C19 IC50 = 35700.0 nM 4.45 Inhibition of CYP2C19 (unknown origin) 33166687
Cytochrome P450 2C9 IC50 = 43600.0 nM 4.36 Inhibition of CYP2C9 (unknown origin) 33166687

Literature References

PubMed DOI Target Context # Activities
33166687 10.1016/j.bmcl.2020.127676 ADMET 5
33166687 10.1016/j.bmcl.2020.127676 MDA-MB-231 5
33166687 10.1016/j.bmcl.2020.127676 E3 ubiquitin-protein ligase XIAP 4
33166687 10.1016/j.bmcl.2020.127676 MCF7 1
33166687 10.1016/j.bmcl.2020.127676 Baculoviral IAP repeat-containing protein 3 1
33166687 10.1016/j.bmcl.2020.127676 Baculoviral IAP repeat-containing protein 2 1
33166687 10.1016/j.bmcl.2020.127676 HS27 1
33166687 10.1016/j.bmcl.2020.127676 J82 1
33166687 10.1016/j.bmcl.2020.127676 MIA PaCa-2 1
33166687 10.1016/j.bmcl.2020.127676 PANC-1 1
33166687 10.1016/j.bmcl.2020.127676 BXPC-3 1
33166687 10.1016/j.bmcl.2020.127676 OVCAR-3 1
33166687 10.1016/j.bmcl.2020.127676 MDA-MB-468 1
33166687 10.1016/j.bmcl.2020.127676 Cytochrome P450 2D6 1
33166687 10.1016/j.bmcl.2020.127676 Cytochrome P450 2C19 1
33166687 10.1016/j.bmcl.2020.127676 Cytochrome P450 2C9 1
33166687 10.1016/j.bmcl.2020.127676 Cytochrome P450 1A2 1
33166687 10.1016/j.bmcl.2020.127676 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine