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Compound Detail

CHEMBL543624

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Cl.O=S(=O)(CCCNc1c2ccccc2nc2ccccc12)c1ccc(N(CCCl)CCCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL543624
Phase Preclinical
Structure Type MOL
InChI Key KLARJWKROGDVIA-UHFFFAOYSA-N
Parent Compound CHEMBL1192395
Active Moiety CHEMBL1192395
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

516.5
MW (Da)
5.95
ALogP
5
HBA
1
HBD
62.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28Cl3N3O2S
MW 552.96
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 5.58 5.58 2600.0 1
CHO-AA8
CHEMBL614555
 IC50 5.01 5.01 9800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 2600.0 nM 5.58 Cytotoxicity against P388 leukemia cell line 2231599
CHO-AA8 IC50 = 9800.0 nM 5.01 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