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

CHEMBL4754629

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
CC#Cc1sc2ncnc(N[C@H](Cc3ccccc3OCc3ccnc(-c4ccccc4OC)n3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754629
Phase Preclinical
Structure Type MOL
InChI Key IEFFHFKXSCXKRI-MGBGTMOVSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

818.4
MW (Da)
7.47
ALogP
12
HBA
2
HBD
135.1
PSA (Ų)
0.10
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 C44H44ClN7O5S
MW 818.40
Aromatic Rings 6
Heavy Atoms 58
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 9.05
Ki 1 meas. best 10.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.85 10.85 0.0 1
NCI-H929
CHEMBL4296391
 IC50 9.05 9.05 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.014 nM 10.85 Inhibition of C-terminal TQ5WS-labelled QWAREIGAQLRRMADDLNAQY binding to human C... 33146521
NCI-H929 IC50 = 0.9 nM 9.05 Antiproliferative activity against human NCI-H929 cells assessed as reduction in... 33146521

Literature References

PubMed DOI Target Context # Activities
33146521 10.1021/acs.jmedchem.0c01234 AMO1 4
33146521 10.1021/acs.jmedchem.0c01234 NCI-H929 1
33146521 10.1021/acs.jmedchem.0c01234 Unchecked 1

Data from ChEMBL 36 via Core Engine