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Compound Detail

CHEMBL227188

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CC[N+](C)(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227188
Phase Preclinical
Structure Type MOL
InChI Key NVULMDALTNEEHJ-ZFPZVOAWSA-M
Parent Compound CHEMBL1182269
Active Moiety CHEMBL1182269
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

509.7
MW (Da)
5.74
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.27
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 C33H37IN2O3
MW 636.57
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.41

Activity Summary

IC50 10 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.76 4.76 17400.0 1
COLO 205
CHEMBL614561
 IC50 4.69 4.69 20400.0 1
HCC 2998
CHEMBL613855
 IC50 4.55 4.55 28200.0 1
SW-620
CHEMBL612262
 IC50 4.52 4.52 30200.0 1
SR
CHEMBL614300
 IC50 4.42 4.42 38000.0 1
K562
CHEMBL385
 IC50 4.36 4.36 43700.0 1
KM12
CHEMBL614709
 IC50 4.36 4.36 43700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 17400.0 nM 4.76 Cytotoxicity against human RPMI8226 cells 16996657
COLO 205 IC50 = 20400.0 nM 4.69 Cytotoxicity against human COLO205 cells 16996657
HCC 2998 IC50 = 28200.0 nM 4.55 Cytotoxicity against human HCC2998 cells 16996657
SW-620 IC50 = 30200.0 nM 4.52 Cytotoxicity against human SW620 cells 16996657
SR IC50 = 38000.0 nM 4.42 Cytotoxicity against human SR cells 16996657
KM12 IC50 = 43700.0 nM 4.36 Cytotoxicity against human KM12 cells 16996657
K562 IC50 = 43700.0 nM 4.36 Cytotoxicity against human K562 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
20064715 10.1016/j.bmcl.2009.12.076 ADMET 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 SR 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 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
16996657 10.1016/j.ejmech.2006.08.002 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine