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Compound Detail

CHEMBL389473

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COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)Cc3ccc(Br)s3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389473
Phase Preclinical
Structure Type MOL
InChI Key KDQFYFKKYJDXDM-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

789.6
MW (Da)
11.04
ALogP
8
HBA
2
HBD
71.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H36BrCl2N5O2S
MW 789.63
Aromatic Rings 7
Heavy Atoms 50
NP-Likeness -0.98

Activity Summary

IC50 3 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 6.07 6.07 850.0 1
ADMET
CHEMBL612558
 IC50 5.94 5.59 1150.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 850.0 nM 6.07 Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 1150.0 nM 5.94 Cytotoxicity against human HA22T cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 5800.0 nM 5.24 Cytotoxicity against SKBR3 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