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Compound Detail

CHEMBL455005

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Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCCN4CCOCC4)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455005
Phase Preclinical
Structure Type MOL
InChI Key VQCYTBHGFJERIL-GSIQQXGUSA-N
Parent Compound CHEMBL1186231
Active Moiety CHEMBL1186231
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

536.7
MW (Da)
5.21
ALogP
5
HBA
0
HBD
59.1
PSA (Ų)
0.39
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 C34H37ClN2O4
MW 573.13
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.94

Activity Summary

IC50 12 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.94 6.22 115.0 3
SR
CHEMBL614300
 IC50 6.61 6.61 245.0 1
K562
CHEMBL385
 IC50 6.56 6.56 275.0 1
HCT-15
CHEMBL612263
 IC50 6.08 6.08 832.0 1
SW-620
CHEMBL612262
 IC50 5.99 5.99 1020.0 1
KM12
CHEMBL614709
 IC50 5.95 5.95 1120.0 1
COLO 205
CHEMBL614561
 IC50 5.94 5.94 1150.0 1
CCRF-CEM
CHEMBL382
 IC50 5.87 5.87 1360.0 1
HCT-116
CHEMBL394
 IC50 5.61 5.61 2450.0 1
L1210
CHEMBL386
 IC50 4.66 4.66 21800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 115.0 nM 6.94 Cytotoxicity against human RPMI8226 cells 16996657
SR IC50 = 245.0 nM 6.61 Cytotoxicity against human SR cells 16996657
K562 IC50 = 275.0 nM 6.56 Cytotoxicity against human K562 cells 16996657
HCT-15 IC50 = 832.0 nM 6.08 Cytotoxicity against human HCT15 cells 16996657
SW-620 IC50 = 1020.0 nM 5.99 Cytotoxicity against human SW620 cells 16996657
ADMET IC50 = 1100.0 nM 5.96 Cytotoxicity against human HL60 (TB) cells 16996657
KM12 IC50 = 1120.0 nM 5.95 Cytotoxicity against human KM12 cells 16996657
COLO 205 IC50 = 1150.0 nM 5.94 Cytotoxicity against human COLO205 cells 16996657
CCRF-CEM IC50 = 1360.0 nM 5.87 Cytotoxicity against human CEM cells 16996657
ADMET IC50 = 1720.0 nM 5.76 Cytotoxicity against human Molt4/C8 cells 16996657
HCT-116 IC50 = 2450.0 nM 5.61 Cytotoxicity against human HCT116 cells 16996657
L1210 IC50 = 21800.0 nM 4.66 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
16996657 10.1016/j.ejmech.2006.08.002 ADMET 4
24139941 10.1016/j.bmc.2013.09.065 Plasmodium falciparum 3
20064715 10.1016/j.bmcl.2009.12.076 ADMET 3
18513966 10.1016/j.bmcl.2008.05.034 ATP-dependent translocase ABCB1 2
20064715 10.1016/j.bmcl.2009.12.076 HSC-4 2
20064715 10.1016/j.bmcl.2009.12.076 HL-60 2
20064715 10.1016/j.bmcl.2009.12.076 HSC-2 2
18282710 10.1016/j.bmc.2008.02.009 Mycobacterium tuberculosis 2
18513966 10.1016/j.bmcl.2008.05.034 No relevant target 2
16996657 10.1016/j.ejmech.2006.08.002 SR 1
16996657 10.1016/j.ejmech.2006.08.002 K562 1
16996657 10.1016/j.ejmech.2006.08.002 KM12 1
18282710 10.1016/j.bmc.2008.02.009 No relevant target 1
16996657 10.1016/j.ejmech.2006.08.002 SW-620 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