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Compound Detail

CHEMBL503999

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Cl.O=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)C/C1=C\c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL503999
Phase Preclinical
Structure Type MOL
InChI Key LPHURMZIZGHMNS-LXAQYQKPSA-N
Parent Compound CHEMBL1187473
Active Moiety CHEMBL1187473
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

577.5
MW (Da)
5.90
ALogP
5
HBA
0
HBD
59.1
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H31Cl3N2O4
MW 613.97
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.01

Activity Summary

IC50 12 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.88 5.6233 132.0 3
Plasmodium falciparum
CHEMBL364
 IC50 6.22 5.965 600.0 2
SW-620
CHEMBL612262
 IC50 5.84 5.84 1450.0 1
HCT-15
CHEMBL612263
 IC50 5.66 5.66 2190.0 1
KM12
CHEMBL614709
 IC50 5.64 5.64 2290.0 1
K562
CHEMBL385
 IC50 5.17 5.17 6760.0 1
HCT-116
CHEMBL394
 IC50 5.14 5.14 7250.0 1
CCRF-CEM
CHEMBL382
 IC50 5.08 5.08 8260.0 1
L1210
CHEMBL386
 IC50 4.09 4.09 81400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 132.0 nM 6.88 Cytotoxicity against human RPMI8226 cells 16996657
Plasmodium falciparum IC50 = 600.0 nM 6.22 Antimalarial activity against Plasmodium falciparum D6 assessed as growth inhibi... 23228469
SW-620 IC50 = 1450.0 nM 5.84 Cytotoxicity against human SW620 cells 16996657
Plasmodium falciparum IC50 = 1970.0 nM 5.71 Antimalarial activity against Plasmodium falciparum C235 containing mdr1 transpo... 23228469
HCT-15 IC50 = 2190.0 nM 5.66 Cytotoxicity against human HCT15 cells 16996657
KM12 IC50 = 2290.0 nM 5.64 Cytotoxicity against human KM12 cells 16996657
ADMET IC50 = 5500.0 nM 5.26 Cytotoxicity against human HL60 (TB) cells 16996657
K562 IC50 = 6760.0 nM 5.17 Cytotoxicity against human K562 cells 16996657
HCT-116 IC50 = 7250.0 nM 5.14 Cytotoxicity against human HCT116 cells 16996657
CCRF-CEM IC50 = 8260.0 nM 5.08 Cytotoxicity against human CEM cells 16996657
ADMET IC50 = 18800.0 nM 4.73 Cytotoxicity against human Molt4/C8 cells 16996657
L1210 IC50 = 81400.0 nM 4.09 Cytotoxicity against human mouse L1210 cells 16996657

Literature References

PubMed DOI Target Context # Activities
23228469 10.1016/j.bmcl.2012.10.126 Erythrocyte 6
23228469 10.1016/j.bmcl.2012.10.126 ADMET 4
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
23228469 10.1016/j.bmcl.2012.10.126 Plasmodium falciparum 3
18513966 10.1016/j.bmcl.2008.05.034 ATP-dependent translocase ABCB1 2
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 No relevant target 2
16996657 10.1016/j.ejmech.2006.08.002 HepG2 1
18282710 10.1016/j.bmc.2008.02.009 Mycobacterium tuberculosis 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 L1210 1

Data from ChEMBL 36 via Core Engine