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Compound Detail

CHEMBL540960

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

Basic Information

ChEMBL ID CHEMBL540960
Phase Preclinical
Structure Type MOL
InChI Key LZTZMJZFCSPVEG-MGHXILMLSA-N
Parent Compound CHEMBL1190487
Active Moiety CHEMBL1190487
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
5.44
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H35ClN2O3
MW 531.10
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.74

Activity Summary

IC50 14 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.65 6.0825 224.0 4
HCC 2998
CHEMBL613855
 IC50 6.64 6.64 229.0 1
SR
CHEMBL614300
 IC50 6.32 6.32 479.0 1
SW-620
CHEMBL612262
 IC50 6.25 6.25 562.0 1
KM12
CHEMBL614709
 IC50 6.11 6.11 776.0 1
CCRF-CEM
CHEMBL382
 IC50 6.05 6.05 884.0 1
HCT-15
CHEMBL612263
 IC50 6.04 6.04 912.0 1
COLO 205
CHEMBL614561
 IC50 5.99 5.99 1020.0 1
HCT-116
CHEMBL394
 IC50 5.86 5.86 1380.0 1
K562
CHEMBL385
 IC50 5.74 5.74 1820.0 1
L1210
CHEMBL386
 IC50 5.15 5.15 7140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 224.0 nM 6.65 Cytotoxicity against human RPMI8226 cells 16996657
HCC 2998 IC50 = 229.0 nM 6.64 Cytotoxicity against human HCC2998 cells 16996657
SR IC50 = 479.0 nM 6.32 Cytotoxicity against human SR cells 16996657
SW-620 IC50 = 562.0 nM 6.25 Cytotoxicity against human SW620 cells 16996657
KM12 IC50 = 776.0 nM 6.11 Cytotoxicity against human KM12 cells 16996657
CCRF-CEM IC50 = 884.0 nM 6.05 Cytotoxicity against human CEM cells 16996657
HCT-15 IC50 = 912.0 nM 6.04 Cytotoxicity against human HCT15 cells 16996657
COLO 205 IC50 = 1020.0 nM 5.99 Cytotoxicity against human COLO205 cells 16996657
ADMET IC50 = 1150.0 nM 5.94 Cytotoxicity against human NCI49 cell lines 16996657
ADMET IC50 = 1320.0 nM 5.88 Cytotoxicity against human HL60 (TB) cells 16996657
ADMET IC50 = 1390.0 nM 5.86 Cytotoxicity against human Molt4/C8 cells 16996657
HCT-116 IC50 = 1380.0 nM 5.86 Cytotoxicity against human HCT116 cells 16996657
K562 IC50 = 1820.0 nM 5.74 Cytotoxicity against human K562 cells 16996657
L1210 IC50 = 7140.0 nM 5.15 Cytotoxicity against human mouse L1210 cells 16996657

Literature References

PubMed DOI Target Context # Activities
16996657 10.1016/j.ejmech.2006.08.002 ADMET 4
20064715 10.1016/j.bmcl.2009.12.076 ADMET 3
18282710 10.1016/j.bmc.2008.02.009 Mus musculus 3
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
24139941 10.1016/j.bmc.2013.09.065 Plasmodium falciparum 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
18513966 10.1016/j.bmcl.2008.05.034 L5178Y 1
18513966 10.1016/j.bmcl.2008.05.034 ATP-dependent translocase ABCB1 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 COLO 205 1
16996657 10.1016/j.ejmech.2006.08.002 L1210 1

Data from ChEMBL 36 via Core Engine