Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4569759

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc4sccc4c3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4569759
Phase Preclinical
Structure Type MOL
InChI Key SODDYKZUXXZUEL-QHCPKHFHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

634.7
MW (Da)
5.98
ALogP
9
HBA
2
HBD
127.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H30N6O5S
MW 634.72
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -0.94

Activity Summary

IC50 3 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAMALVA
CHEMBL614049
 IC50 10.7 10.7 0.0 1
KB
CHEMBL398
 IC50 10.4 10.4 0.0 1
Unchecked
CHEMBL612545
 IC50 10.1 10.1 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAMALVA IC50 = 0.02 nM 10.7 Cytotoxicity against human NAMALWA cells assessed as reduction in cell viability... 31350125
KB IC50 = 0.04 nM 10.4 Cytotoxicity against human KB cells assessed as reduction in cell viability afte... 31350125
Unchecked IC50 = 0.08 nM 10.1 Cytotoxicity against human NCI-H2110 cells assessed as reduction in cell viabili... 31350125

Literature References

PubMed DOI Target Context # Activities
31350125 10.1016/j.bmcl.2019.07.031 KB 1
31350125 10.1016/j.bmcl.2019.07.031 Unchecked 1
31350125 10.1016/j.bmcl.2019.07.031 NAMALVA 1

Data from ChEMBL 36 via Core Engine