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Compound Detail

CHEMBL464493

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CCN(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464493
Phase Preclinical
Structure Type MOL
InChI Key PDXKENUZYQIWBB-JFTMEFNRSA-N
Parent Compound CHEMBL1186460
Active Moiety CHEMBL1186460
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
5.60
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H35ClN2O3
MW 531.10
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.83

Activity Summary

IC50 8 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.37 7.37 43.0 1
HCT-15
CHEMBL612263
 IC50 5.93 5.93 1170.0 1
ADMET
CHEMBL612558
 IC50 5.89 5.89 1280.0 1
SW-620
CHEMBL612262
 IC50 5.87 5.87 1350.0 1
CCRF-CEM
CHEMBL382
 IC50 5.78 5.78 1650.0 1
KM12
CHEMBL614709
 IC50 5.76 5.76 1740.0 1
COLO 205
CHEMBL614561
 IC50 5.58 5.58 2630.0 1
L1210
CHEMBL386
 IC50 5.08 5.08 8230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 43.0 nM 7.37 Cytotoxicity against human K562 cells 16996657
HCT-15 IC50 = 1170.0 nM 5.93 Cytotoxicity against human HCT15 cells 16996657
ADMET IC50 = 1280.0 nM 5.89 Cytotoxicity against human Molt4/C8 cells 16996657
SW-620 IC50 = 1350.0 nM 5.87 Cytotoxicity against human SW620 cells 16996657
CCRF-CEM IC50 = 1650.0 nM 5.78 Cytotoxicity against human CEM cells 16996657
KM12 IC50 = 1740.0 nM 5.76 Cytotoxicity against human KM12 cells 16996657
COLO 205 IC50 = 2630.0 nM 5.58 Cytotoxicity against human COLO205 cells 16996657
L1210 IC50 = 8230.0 nM 5.08 Cytotoxicity against human mouse L1210 cells 16996657

Literature References

PubMed DOI Target Context # Activities
24139941 10.1016/j.bmc.2013.09.065 Plasmodium falciparum 3
20064715 10.1016/j.bmcl.2009.12.076 ADMET 3
16996657 10.1016/j.ejmech.2006.08.002 ADMET 3
18513966 10.1016/j.bmcl.2008.05.034 No relevant target 2
20064715 10.1016/j.bmcl.2009.12.076 HSC-4 2
20064715 10.1016/j.bmcl.2009.12.076 HL-60 2
20064715 10.1016/j.bmcl.2009.12.076 HSC-2 2
18282710 10.1016/j.bmc.2008.02.009 Mus musculus 2
18513966 10.1016/j.bmcl.2008.05.034 ATP-dependent translocase ABCB1 2
16996657 10.1016/j.ejmech.2006.08.002 COLO 205 1
16996657 10.1016/j.ejmech.2006.08.002 K562 1
18513966 10.1016/j.bmcl.2008.05.034 L5178Y 1
18282710 10.1016/j.bmc.2008.02.009 Mycobacterium tuberculosis 1
18282710 10.1016/j.bmc.2008.02.009 No relevant target 1
16996657 10.1016/j.ejmech.2006.08.002 SW-620 1
24139941 10.1016/j.bmc.2013.09.065 Plasmodium berghei 1
16996657 10.1016/j.ejmech.2006.08.002 KM12 1
16996657 10.1016/j.ejmech.2006.08.002 HCT-15 1
16996657 10.1016/j.ejmech.2006.08.002 HCT-116 1
16996657 10.1016/j.ejmech.2006.08.002 L1210 1

Data from ChEMBL 36 via Core Engine