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Compound Detail

CHEMBL465517

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

Basic Information

ChEMBL ID CHEMBL465517
Phase Preclinical
Structure Type MOL
InChI Key XPIMHEXGRBBPSP-GSIQQXGUSA-N
Parent Compound CHEMBL1186475
Active Moiety CHEMBL1186475
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

522.7
MW (Da)
6.22
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.31
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 C34H39ClN2O3
MW 559.15
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.85

Activity Summary

IC50 3 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.88 5.88 1330.0 1
ADMET
CHEMBL612558
 IC50 5.88 5.88 1320.0 1
L1210
CHEMBL386
 IC50 5.64 5.64 2280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1320.0 nM 5.88 Cytotoxicity against human Molt4/C8 cells 16996657
CCRF-CEM IC50 = 1330.0 nM 5.88 Cytotoxicity against human CEM cells 16996657
L1210 IC50 = 2280.0 nM 5.64 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
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
18282710 10.1016/j.bmc.2008.02.009 Mycobacterium tuberculosis 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
18513966 10.1016/j.bmcl.2008.05.034 L5178Y 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