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Compound Detail

CHEMBL455550

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Cl.O=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455550
Phase Preclinical
Structure Type MOL
InChI Key JIPDWWCXBWVPQL-RAHOQTEXSA-N
Parent Compound CHEMBL1186238
Active Moiety CHEMBL1186238
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

575.5
MW (Da)
7.05
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H33Cl3N2O3
MW 612.00
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.89

Activity Summary

IC50 13 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.12 5.0933 759.0 3
HCC 2998
CHEMBL613855
 IC50 5.8 5.8 1580.0 1
SR
CHEMBL614300
 IC50 5.64 5.64 2290.0 1
SW-620
CHEMBL612262
 IC50 5.45 5.45 3550.0 1
K562
CHEMBL385
 IC50 5.36 5.36 4370.0 1
CCRF-CEM
CHEMBL382
 IC50 5.0 5.0 9980.0 1
COLO 205
CHEMBL614561
 IC50 4.8 4.8 15800.0 1
KM12
CHEMBL614709
 IC50 4.72 4.72 19100.0 1
HCT-116
CHEMBL394
 IC50 4.32 4.32 47900.0 1
HCT-15
CHEMBL612263
 IC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 759.0 nM 6.12 Cytotoxicity against human RPMI8226 cells 16996657
HCC 2998 IC50 = 1580.0 nM 5.8 Cytotoxicity against human HCC2998 cells 16996657
SR IC50 = 2290.0 nM 5.64 Cytotoxicity against human SR cells 16996657
SW-620 IC50 = 3550.0 nM 5.45 Cytotoxicity against human SW620 cells 16996657
K562 IC50 = 4370.0 nM 5.36 Cytotoxicity against human K562 cells 16996657
CCRF-CEM IC50 = 9980.0 nM 5.0 Cytotoxicity against human CEM cells 16996657
COLO 205 IC50 = 15800.0 nM 4.8 Cytotoxicity against human COLO205 cells 16996657
KM12 IC50 = 19100.0 nM 4.72 Cytotoxicity against human KM12 cells 16996657
ADMET IC50 = 20400.0 nM 4.69 Cytotoxicity against human HL60 (TB) cells 16996657
ADMET IC50 = 34000.0 nM 4.47 Cytotoxicity against human Molt4/C8 cells 16996657
HCT-116 IC50 = 47900.0 nM 4.32 Cytotoxicity against human HCT116 cells 16996657
HCT-15 IC50 = 49000.0 nM 4.31 Cytotoxicity against human HCT15 cells 16996657

Literature References

PubMed DOI Target Context # Activities
16996657 10.1016/j.ejmech.2006.08.002 ADMET 4
24139941 10.1016/j.bmc.2013.09.065 Plasmodium falciparum 3
20064715 10.1016/j.bmcl.2009.12.076 ADMET 3
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
18513966 10.1016/j.bmcl.2008.05.034 No relevant target 2
18513966 10.1016/j.bmcl.2008.05.034 ATP-dependent translocase ABCB1 2
16996657 10.1016/j.ejmech.2006.08.002 SR 1
18282710 10.1016/j.bmc.2008.02.009 No relevant target 1
18282710 10.1016/j.bmc.2008.02.009 Mycobacterium tuberculosis 1
18513966 10.1016/j.bmcl.2008.05.034 L5178Y 1
16996657 10.1016/j.ejmech.2006.08.002 K562 1
16996657 10.1016/j.ejmech.2006.08.002 HCC 2998 1
16996657 10.1016/j.ejmech.2006.08.002 SW-620 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 COLO 205 1
16996657 10.1016/j.ejmech.2006.08.002 L1210 1

Data from ChEMBL 36 via Core Engine