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Compound Detail

CHEMBL228210

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CC[N+](C)(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(C)cc3)C(=O)/C(=C/c3ccc(C)cc3)C2)cc1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228210
Phase Preclinical
Structure Type MOL
InChI Key IVYFEXNBDOFOBR-VNUNCTSQSA-M
Parent Compound CHEMBL1182298
Active Moiety CHEMBL1182298
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

537.7
MW (Da)
6.36
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H41IN2O3
MW 664.63
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.46

Activity Summary

IC50 14 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.9 5.2125 1260.0 4
K562
CHEMBL385
 IC50 5.87 5.87 1350.0 1
HCC 2998
CHEMBL613855
 IC50 5.21 5.21 6170.0 1
COLO 205
CHEMBL614561
 IC50 5.05 5.05 8910.0 1
HCT-15
CHEMBL612263
 IC50 5.03 5.03 9330.0 1
KM12
CHEMBL614709
 IC50 5.03 5.03 9330.0 1
SW-620
CHEMBL612262
 IC50 4.98 4.98 10500.0 1
HCT-116
CHEMBL394
 IC50 4.85 4.85 14100.0 1
L1210
CHEMBL386
 IC50 4.73 4.73 18700.0 1
SR
CHEMBL614300
 IC50 4.64 4.64 22900.0 1
CCRF-CEM
CHEMBL382
 IC50 4.62 4.62 23700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1260.0 nM 5.9 Cytotoxicity against human RPMI8226 cells 16996657
K562 IC50 = 1350.0 nM 5.87 Cytotoxicity against human K562 cells 16996657
HCC 2998 IC50 = 6170.0 nM 5.21 Cytotoxicity against human HCC2998 cells 16996657
ADMET IC50 = 7760.0 nM 5.11 Cytotoxicity against human NCI49 cell lines 16996657
COLO 205 IC50 = 8910.0 nM 5.05 Cytotoxicity against human COLO205 cells 16996657
HCT-15 IC50 = 9330.0 nM 5.03 Cytotoxicity against human HCT15 cells 16996657
KM12 IC50 = 9330.0 nM 5.03 Cytotoxicity against human KM12 cells 16996657
SW-620 IC50 = 10500.0 nM 4.98 Cytotoxicity against human SW620 cells 16996657
ADMET IC50 = 11800.0 nM 4.93 Cytotoxicity against human HL60 (TB) cells 16996657
ADMET IC50 = 12400.0 nM 4.91 Cytotoxicity against human Molt4/C8 cells 16996657
HCT-116 IC50 = 14100.0 nM 4.85 Cytotoxicity against human HCT116 cells 16996657
L1210 IC50 = 18700.0 nM 4.73 Cytotoxicity against human mouse L1210 cells 16996657
SR IC50 = 22900.0 nM 4.64 Cytotoxicity against human SR cells 16996657
CCRF-CEM IC50 = 23700.0 nM 4.62 Cytotoxicity against human CEM cells 16996657

Literature References

PubMed DOI Target Context # Activities
16996657 10.1016/j.ejmech.2006.08.002 ADMET 4
20064715 10.1016/j.bmcl.2009.12.076 ADMET 3
18282710 10.1016/j.bmc.2008.02.009 Mus musculus 3
20064715 10.1016/j.bmcl.2009.12.076 HSC-2 2
20064715 10.1016/j.bmcl.2009.12.076 HSC-4 2
20064715 10.1016/j.bmcl.2009.12.076 HL-60 2
18513966 10.1016/j.bmcl.2008.05.034 ATP-dependent translocase ABCB1 2
16996657 10.1016/j.ejmech.2006.08.002 SW-620 1
18282710 10.1016/j.bmc.2008.02.009 Mycobacterium tuberculosis 1
18282710 10.1016/j.bmc.2008.02.009 No relevant target 1
18513966 10.1016/j.bmcl.2008.05.034 No relevant target 1
16996657 10.1016/j.ejmech.2006.08.002 SR 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 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
16996657 10.1016/j.ejmech.2006.08.002 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine