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Compound Detail

CHEMBL223287

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

Basic Information

ChEMBL ID CHEMBL223287
Phase Preclinical
Structure Type MOL
InChI Key LOTFBNFPWWEQPS-RAHOQTEXSA-M
Parent Compound CHEMBL1182226
Active Moiety CHEMBL1182226
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

599.7
MW (Da)
5.56
ALogP
7
HBA
0
HBD
132.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H35IN4O7
MW 726.57
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.58

Activity Summary

IC50 3 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.41 4.41 39300.0 1
ADMET
CHEMBL612558
 IC50 4.4 4.4 40200.0 1
L1210
CHEMBL386
 IC50 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 39300.0 nM 4.41 Cytotoxicity against human CEM cells 16996657
ADMET IC50 = 40200.0 nM 4.4 Cytotoxicity against human Molt4/C8 cells 16996657
L1210 IC50 = 65000.0 nM 4.19 Cytotoxicity against human mouse L1210 cells 16996657

Literature References

PubMed DOI Target Context # Activities
20064715 10.1016/j.bmcl.2009.12.076 ADMET 3
18513966 10.1016/j.bmcl.2008.05.034 ATP-dependent translocase ABCB1 2
18282710 10.1016/j.bmc.2008.02.009 Mus musculus 2
20064715 10.1016/j.bmcl.2009.12.076 HL-60 2
20064715 10.1016/j.bmcl.2009.12.076 HSC-4 2
20064715 10.1016/j.bmcl.2009.12.076 HSC-2 2
16996657 10.1016/j.ejmech.2006.08.002 ADMET 1
16996657 10.1016/j.ejmech.2006.08.002 CCRF-CEM 1
16996657 10.1016/j.ejmech.2006.08.002 L1210 1
18513966 10.1016/j.bmcl.2008.05.034 No relevant target 1
18282710 10.1016/j.bmc.2008.02.009 No relevant target 1
18282710 10.1016/j.bmc.2008.02.009 Mycobacterium tuberculosis 1
18282710 10.1016/j.bmc.2008.02.009 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine