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Compound Detail

CHEMBL464670

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Cl.O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)C/C1=C\c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464670
Phase Preclinical
Structure Type MOL
InChI Key DHOPQGDFKBGTKG-JFTMEFNRSA-N
Parent Compound CHEMBL1186465
Active Moiety CHEMBL1186465
9
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

508.6
MW (Da)
4.59
ALogP
5
HBA
0
HBD
59.1
PSA (Ų)
0.44
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 C32H33ClN2O4
MW 545.08
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.92

Activity Summary

IC50 13 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.91 6.08 123.0 3
KM12
CHEMBL614709
 IC50 6.89 6.89 129.0 1
K562
CHEMBL385
 IC50 6.8 6.8 158.0 1
SW-620
CHEMBL612262
 IC50 6.72 6.72 191.0 1
HCT-116
CHEMBL394
 IC50 6.47 6.39 339.0 2
HCT-15
CHEMBL612263
 IC50 5.84 5.84 1450.0 1
HT-29
CHEMBL384
 IC50 5.43 5.43 3750.0 1
CCRF-CEM
CHEMBL382
 IC50 5.17 5.17 6840.0 1
COLO 205
CHEMBL614561
 IC50 4.64 4.64 22900.0 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 = 129.0 nM 6.89 Cytotoxicity against human KM12 cells 16996657
K562 IC50 = 158.0 nM 6.8 Cytotoxicity against human K562 cells 16996657
SW-620 IC50 = 191.0 nM 6.72 Cytotoxicity against human SW620 cells 16996657
HCT-116 IC50 = 339.0 nM 6.47 Cytotoxicity against human HCT116 cells 16996657
HCT-116 IC50 = 490.0 nM 6.31 Antiproliferative activity against human HCT116 cells assessed as inhibition cel... 23305919
ADMET IC50 = 562.0 nM 6.25 Cytotoxicity against human HL60 (TB) cells 16996657
HCT-15 IC50 = 1450.0 nM 5.84 Cytotoxicity against human HCT15 cells 16996657
HT-29 IC50 = 3750.0 nM 5.43 Cytotoxicity against human HT-29 cells after 96 hrs by MTT assay 20064715
CCRF-CEM IC50 = 6840.0 nM 5.17 Cytotoxicity against human CEM cells 16996657
ADMET IC50 = 8420.0 nM 5.08 Cytotoxicity against human Molt4/C8 cells 16996657
COLO 205 IC50 = 22900.0 nM 4.64 Cytotoxicity against human COLO205 cells 16996657

Literature References

PubMed DOI Target Context # Activities
23305919 10.1016/j.bmcl.2012.12.016 HCT-116 6
20064715 10.1016/j.bmcl.2009.12.076 HT-29 5
20064715 10.1016/j.bmcl.2009.12.076 HSC-2 5
20064715 10.1016/j.bmcl.2009.12.076 HL-60 4
16996657 10.1016/j.ejmech.2006.08.002 ADMET 4
23305919 10.1016/j.bmcl.2012.12.016 Unchecked 3
20064715 10.1016/j.bmcl.2009.12.076 ADMET 3
24139941 10.1016/j.bmc.2013.09.065 Plasmodium falciparum 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
23305919 10.1016/j.bmcl.2012.12.016 NON-PROTEIN TARGET 2
18282710 10.1016/j.bmc.2008.02.009 Mycobacterium tuberculosis 2
18513966 10.1016/j.bmcl.2008.05.034 ATP-dependent translocase ABCB1 2
16996657 10.1016/j.ejmech.2006.08.002 K562 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

Data from ChEMBL 36 via Core Engine