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Compound Detail

CHEMBL393447

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O=C(/C=C/c1ccc(Cl)cc1)c1ccc(N2CCNCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393447
Phase Preclinical
Structure Type MOL
InChI Key RMIBGJNKGHPJGK-XCVCLJGOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

326.8
MW (Da)
3.65
ALogP
3
HBA
1
HBD
32.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19ClN2O
MW 326.83
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.80

Activity Summary

IC50 3 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.31 5.31 4900.0 1
MCF7
CHEMBL387
 IC50 5.07 5.07 8500.0 1
ADMET
CHEMBL612558
 IC50 4.95 4.95 11300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 4900.0 nM 5.31 Antiproliferative activity against human HCT116 cells 17804245
MCF7 IC50 = 8500.0 nM 5.07 Antiproliferative activity against human MCF7 cells 17804245
ADMET IC50 = 11300.0 nM 4.95 Antiproliferative activity against human CCL186 cells 17804245

Literature References

PubMed DOI Target Context # Activities
17719779 10.1016/j.bmcl.2007.08.021 Staphylococcus aureus 2
17719779 10.1016/j.bmcl.2007.08.021 Escherichia coli 2
17719779 10.1016/j.bmcl.2007.08.021 Klebsiella pneumoniae 2
17719779 10.1016/j.bmcl.2007.08.021 Aspergillus fumigatus 2
17719779 10.1016/j.bmcl.2007.08.021 Candida albicans 2
17719779 10.1016/j.bmcl.2007.08.021 Proteus vulgaris 2
17719779 10.1016/j.bmcl.2007.08.021 Pichia kudriavzevii 2
17719779 10.1016/j.bmcl.2007.08.021 Nakaseomyces glabratus 2
17804245 10.1016/j.bmc.2007.07.042 MCF7 2
17804245 10.1016/j.bmc.2007.07.042 HCT-116 2
17804245 10.1016/j.bmc.2007.07.042 ADMET 1
17964170 10.1016/j.bmc.2007.10.006 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine