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Compound Detail

CHEMBL463639

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CN(C)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL463639
Phase Preclinical
Structure Type MOL
InChI Key WMRSFHPHMYFRKM-LHSVSCCHSA-N
Parent Compound CHEMBL1186449
Active Moiety CHEMBL1186449
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

535.5
MW (Da)
6.13
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.34
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 C30H29Cl3N2O3
MW 571.93
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.82

Activity Summary

IC50 14 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 7.01 6.105 98.0 4
SR
CHEMBL614300
 IC50 6.9 6.9 126.0 1
SW-620
CHEMBL612262
 IC50 6.68 6.68 209.0 1
HCC 2998
CHEMBL613855
 IC50 6.58 6.58 263.0 1
HCT-15
CHEMBL612263
 IC50 6.53 6.53 295.0 1
K562
CHEMBL385
 IC50 6.48 6.48 331.0 1
CCRF-CEM
CHEMBL382
 IC50 5.96 5.96 1090.0 1
COLO 205
CHEMBL614561
 IC50 5.77 5.77 1700.0 1
KM12
CHEMBL614709
 IC50 5.76 5.76 1740.0 1
HCT-116
CHEMBL394
 IC50 5.22 5.22 6030.0 1
L1210
CHEMBL386
 IC50 5.14 5.14 7180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 98.0 nM 7.01 Cytotoxicity against human RPMI8226 cells 16996657
SR IC50 = 126.0 nM 6.9 Cytotoxicity against human SR cells 16996657
SW-620 IC50 = 209.0 nM 6.68 Cytotoxicity against human SW620 cells 16996657
HCC 2998 IC50 = 263.0 nM 6.58 Cytotoxicity against human HCC2998 cells 16996657
HCT-15 IC50 = 295.0 nM 6.53 Cytotoxicity against human HCT15 cells 16996657
K562 IC50 = 331.0 nM 6.48 Cytotoxicity against human K562 cells 16996657
CCRF-CEM IC50 = 1090.0 nM 5.96 Cytotoxicity against human CEM cells 16996657
ADMET IC50 = 1410.0 nM 5.85 Cytotoxicity against human HL60 (TB) cells 16996657
ADMET IC50 = 1440.0 nM 5.84 Cytotoxicity against human Molt4/C8 cells 16996657
COLO 205 IC50 = 1700.0 nM 5.77 Cytotoxicity against human COLO205 cells 16996657
KM12 IC50 = 1740.0 nM 5.76 Cytotoxicity against human KM12 cells 16996657
ADMET IC50 = 1910.0 nM 5.72 Cytotoxicity against human NCI49 cell lines 16996657
HCT-116 IC50 = 6030.0 nM 5.22 Cytotoxicity against human HCT116 cells 16996657
L1210 IC50 = 7180.0 nM 5.14 Cytotoxicity against human mouse L1210 cells 16996657

Literature References

PubMed DOI Target Context # Activities
18282710 10.1016/j.bmc.2008.02.009 Mus musculus 4
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
18282710 10.1016/j.bmc.2008.02.009 Mycobacterium tuberculosis 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 K562 1
18282710 10.1016/j.bmc.2008.02.009 No relevant target 1
16996657 10.1016/j.ejmech.2006.08.002 SR 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