Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL499648

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCCN4CCCCC4)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL499648
Phase Preclinical
Structure Type MOL
InChI Key PTSZGZYFCFCFIV-VNUNCTSQSA-N
Parent Compound CHEMBL1187344
Active Moiety CHEMBL1187344
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

534.7
MW (Da)
6.36
ALogP
4
HBA
0
HBD
49.9
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 C35H39ClN2O3
MW 571.16
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.82

Activity Summary

IC50 12 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.91 6.21 123.0 4
KM12
CHEMBL614709
 IC50 6.83 6.83 148.0 1
SW-620
CHEMBL612262
 IC50 6.47 6.47 339.0 1
K562
CHEMBL385
 IC50 6.23 6.23 589.0 1
HCT-15
CHEMBL612263
 IC50 5.97 5.97 1070.0 1
CCRF-CEM
CHEMBL382
 IC50 5.94 5.94 1140.0 1
HCT-116
CHEMBL394
 IC50 5.8 5.8 1580.0 1
L1210
CHEMBL386
 IC50 5.29 5.29 5140.0 1
COLO 205
CHEMBL614561
 IC50 5.16 5.16 6920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 123.0 nM 6.91 Cytotoxicity against human RPMI8226 cells 16996657
KM12 IC50 = 148.0 nM 6.83 Cytotoxicity against human KM12 cells 16996657
SW-620 IC50 = 339.0 nM 6.47 Cytotoxicity against human SW620 cells 16996657
K562 IC50 = 589.0 nM 6.23 Cytotoxicity against human K562 cells 16996657
ADMET IC50 = 910.0 nM 6.04 Cytotoxicity against human Molt4/C8 cells 16996657
ADMET IC50 = 933.0 nM 6.03 Cytotoxicity against human HL60 (TB) cells 16996657
HCT-15 IC50 = 1070.0 nM 5.97 Cytotoxicity against human HCT15 cells 16996657
CCRF-CEM IC50 = 1140.0 nM 5.94 Cytotoxicity against human CEM cells 16996657
ADMET IC50 = 1380.0 nM 5.86 Cytotoxicity against human NCI49 cell lines 16996657
HCT-116 IC50 = 1580.0 nM 5.8 Cytotoxicity against human HCT116 cells 16996657
L1210 IC50 = 5140.0 nM 5.29 Cytotoxicity against human mouse L1210 cells 16996657
COLO 205 IC50 = 6920.0 nM 5.16 Cytotoxicity against human COLO205 cells 16996657

Literature References

PubMed DOI Target Context # Activities
18513966 10.1016/j.bmcl.2008.05.034 ATP-dependent translocase ABCB1 5
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
18282710 10.1016/j.bmc.2008.02.009 Mus musculus 3
18513966 10.1016/j.bmcl.2008.05.034 No relevant target 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
16996657 10.1016/j.ejmech.2006.08.002 K562 1
18513966 10.1016/j.bmcl.2008.05.034 L5178Y 1
16996657 10.1016/j.ejmech.2006.08.002 SW-620 1
18282710 10.1016/j.bmc.2008.02.009 No relevant target 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
16996657 10.1016/j.ejmech.2006.08.002 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine