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Compound Detail

CHEMBL545030

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Cl.ClCCN(CCCl)c1ccc(SCCCCNc2c3ccccc3nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL545030
Phase Preclinical
Structure Type MOL
InChI Key ZGKGCXYGNRVXQH-UHFFFAOYSA-N
Parent Compound CHEMBL1193599
Active Moiety CHEMBL1193599
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

498.5
MW (Da)
7.66
ALogP
4
HBA
1
HBD
28.2
PSA (Ų)
0.09
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30Cl3N3S
MW 534.98
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.95

Activity Summary

IC50 2 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.31 6.31 490.0 1
CHO-AA8
CHEMBL614555
 IC50 5.86 5.86 1370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 490.0 nM 6.31 Cytotoxicity against P388 leukemia cell line 2231599
CHO-AA8 IC50 = 1370.0 nM 5.86 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