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Compound Detail

CHEMBL4643122

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COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4643122
Phase Preclinical
Structure Type MOL
InChI Key XZBGLBGHBZBCSY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

780.9
MW (Da)
3.97
ALogP
10
HBA
4
HBD
200.4
PSA (Ų)
0.10
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H40N6O9S
MW 780.86
Aromatic Rings 4
Heavy Atoms 56
NP-Likeness -0.78

Activity Summary

IC50 2 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 7.49 7.49 32.2 1
MOLM-13
CHEMBL3706572
 IC50 6.75 6.75 176.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 32.18 nM 7.49 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 31767403
MOLM-13 IC50 = 176.7 nM 6.75 Antiproliferative activity against human MOLM13 cells assessed as reduction in c... 31767403

Literature References

PubMed DOI Target Context # Activities
31767403 10.1016/j.bmc.2019.115181 MOLM-13 1
31767403 10.1016/j.bmc.2019.115181 MV4-11 1

Data from ChEMBL 36 via Core Engine