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

CHEMBL4535956

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
COC(=O)CCNC(=O)c1cc2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4C=N5)cn3C)ccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4535956
Phase Preclinical
Structure Type MOL
InChI Key IZJLDBVZZHDIED-VWLOTQADSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

747.8
MW (Da)
4.81
ALogP
12
HBA
3
HBD
195.7
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H37N7O9
MW 747.76
Aromatic Rings 5
Heavy Atoms 55
NP-Likeness -0.74

Activity Summary

IC50 3 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAMALVA
CHEMBL614049
 IC50 10.22 10.22 0.1 1
KB
CHEMBL398
 IC50 10.1 10.1 0.1 1
Unchecked
CHEMBL612545
 IC50 9.3 9.3 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAMALVA IC50 = 0.06 nM 10.22 Cytotoxicity against human NAMALWA cells assessed as reduction in cell viability... 31350125
KB IC50 = 0.08 nM 10.1 Cytotoxicity against human KB cells assessed as reduction in cell viability afte... 31350125
Unchecked IC50 = 0.5 nM 9.3 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