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

CHEMBL544328

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
Cl.O=S(=O)(CCNc1c2ccccc2nc2ccccc12)c1ccc(N(CCCl)CCCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL544328
Phase Preclinical
Structure Type MOL
InChI Key UMIVHMNATWAPKY-UHFFFAOYSA-N
Parent Compound CHEMBL1192995
Active Moiety CHEMBL1192995
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

502.5
MW (Da)
5.56
ALogP
5
HBA
1
HBD
62.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26Cl3N3O2S
MW 538.93
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 5.64 5.64 2300.0 1
CHO-AA8
CHEMBL614555
 IC50 4.74 4.74 18300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 2300.0 nM 5.64 Cytotoxicity against P388 leukemia cell line 2231599
CHO-AA8 IC50 = 18300.0 nM 4.74 Cytotoxicity against AA8 cell line 2231599

Literature References

PubMed DOI Target Context # Activities
2231599 10.1021/jm00173a016 P388 3
2231599 10.1021/jm00173a016 CHO-AA8 1
2231599 10.1021/jm00173a016 Unchecked 1
2231599 10.1021/jm00173a016 No relevant target 1

Data from ChEMBL 36 via Core Engine