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Compound Detail

CHEMBL555534

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Cl.O=S(=O)(CCCCNc1c2ccccc2nc2ccccc12)c1ccc(N(CCCl)CCCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL555534
Phase Preclinical
Structure Type MOL
InChI Key VDYMTLZKRDPVJE-UHFFFAOYSA-N
Parent Compound CHEMBL1195883
Active Moiety CHEMBL1195883
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

530.5
MW (Da)
6.34
ALogP
5
HBA
1
HBD
62.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30Cl3N3O2S
MW 566.98
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO-AA8
CHEMBL614555
 IC50 5.77 5.77 1700.0 1
P388
CHEMBL389
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO-AA8 IC50 = 1700.0 nM 5.77 Cytotoxicity against AA8 cell line 2231599
P388 IC50 = 1900.0 nM 5.72 Cytotoxicity against P388 leukemia 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