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Compound Detail

CHEMBL389245

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COc1ccc2nc3cc(Cl)ccc3c(NCCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)Cc3ccsc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389245
Phase Preclinical
Structure Type MOL
InChI Key SHIOTDJDYPVMLZ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

724.8
MW (Da)
10.67
ALogP
8
HBA
2
HBD
71.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H39Cl2N5O2S
MW 724.76
Aromatic Rings 7
Heavy Atoms 50
NP-Likeness -1.05

Activity Summary

IC50 3 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 6.6 6.6 250.0 1
ADMET
CHEMBL612558
 IC50 6.0 5.725 990.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 250.0 nM 6.6 Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 990.0 nM 6.0 Cytotoxicity against SKBR3 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 3590.0 nM 5.45 Cytotoxicity against human HA22T cells after 72 hrs by MTT assay 17107806

Literature References

PubMed DOI Target Context # Activities
17107806 10.1016/j.bmc.2006.10.054 ADMET 2
17107806 10.1016/j.bmc.2006.10.054 COLO 205 1
17107806 10.1016/j.bmc.2006.10.054 MOLT-4 1
17107806 10.1016/j.bmc.2006.10.054 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine