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

CHEMBL4437662

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)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)NCC(C)(C)SSC)n(C)c4)cc3)n(C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437662
Phase Preclinical
Structure Type MOL
InChI Key KQOIYPPUWXSJHH-YTTGMZPUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

834.0
MW (Da)
7.90
ALogP
11
HBA
3
HBD
148.3
PSA (Ų)
0.07
QED
3
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H47N7O6S2
MW 834.04
Aromatic Rings 5
Heavy Atoms 59
NP-Likeness -0.55

Activity Summary

IC50 3 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 11.0 11.0 0.0 1
NAMALVA
CHEMBL614049
 IC50 10.52 10.52 0.0 1
Unchecked
CHEMBL612545
 IC50 10.0 10.0 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 0.01 nM 11.0 Cytotoxicity against human KB cells assessed as reduction in cell viability afte... 31350125
NAMALVA IC50 = 0.03 nM 10.52 Cytotoxicity against human NAMALWA cells assessed as reduction in cell viability... 31350125
Unchecked IC50 = 0.1 nM 10.0 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