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Compound Detail

CHEMBL504127

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

Basic Information

ChEMBL ID CHEMBL504127
Phase Preclinical
Structure Type MOL
InChI Key NPPWHBKJTQRROT-LXAQYQKPSA-N
Parent Compound CHEMBL1187476
Active Moiety CHEMBL1187476
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

584.6
MW (Da)
5.42
ALogP
8
HBA
0
HBD
136.1
PSA (Ų)
0.17
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 C32H33ClN4O7
MW 621.09
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -0.95

Activity Summary

IC50 3 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.51 6.51 310.0 1
CCRF-CEM
CHEMBL382
 IC50 6.47 6.47 340.0 1
L1210
CHEMBL386
 IC50 5.44 5.44 3630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 310.0 nM 6.51 Cytotoxicity against human Molt4/C8 cells 16996657
CCRF-CEM IC50 = 340.0 nM 6.47 Cytotoxicity against human CEM cells 16996657
L1210 IC50 = 3630.0 nM 5.44 Cytotoxicity against human mouse L1210 cells 16996657

Literature References

PubMed DOI Target Context # Activities
20064715 10.1016/j.bmcl.2009.12.076 ADMET 3
24139941 10.1016/j.bmc.2013.09.065 Plasmodium falciparum 3
18513966 10.1016/j.bmcl.2008.05.034 ATP-dependent translocase ABCB1 2
18513966 10.1016/j.bmcl.2008.05.034 No relevant target 2
20064715 10.1016/j.bmcl.2009.12.076 HSC-2 2
20064715 10.1016/j.bmcl.2009.12.076 HL-60 2
20064715 10.1016/j.bmcl.2009.12.076 HSC-4 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
18282710 10.1016/j.bmc.2008.02.009 Mycobacterium tuberculosis 1
18282710 10.1016/j.bmc.2008.02.009 No relevant target 1
24139941 10.1016/j.bmc.2013.09.065 HepG2 1
24139941 10.1016/j.bmc.2013.09.065 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine