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Compound Detail

CHEMBL2043198

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COc1ccc(-c2coc3cc(OC4CCCCCC4)ccc3c2=O)cc1N(CCCl)CCCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043198
Phase Preclinical
Structure Type MOL
InChI Key NTPNBWBDTQPQRJ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

504.4
MW (Da)
6.85
ALogP
5
HBA
0
HBD
51.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31Cl2NO4
MW 504.45
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.15

Activity Summary

IC50 5 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 IC50 5.68 5.68 2080.0 1
HCT-116
CHEMBL394
 IC50 5.24 5.24 5720.0 1
HeLa
CHEMBL399
 IC50 5.05 5.05 8850.0 1
DU-145
CHEMBL613508
 IC50 5.0 5.0 10090.0 1
SGC-7901
CHEMBL614909
 IC50 4.85 4.85 14260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y IC50 = 2080.0 nM 5.68 Cytotoxicity against human SH-SY5Y cells after 72 hrs by MTT assay 22633834
HCT-116 IC50 = 5720.0 nM 5.24 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 22633834
HeLa IC50 = 8850.0 nM 5.05 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 22633834
DU-145 IC50 = 10090.0 nM 5.0 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 22633834
SGC-7901 IC50 = 14260.0 nM 4.85 Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay 22633834

Literature References

PubMed DOI Target Context # Activities
22633834 10.1016/j.ejmech.2012.04.039 SH-SY5Y 1
22633834 10.1016/j.ejmech.2012.04.039 SGC-7901 1
22633834 10.1016/j.ejmech.2012.04.039 HeLa 1
22633834 10.1016/j.ejmech.2012.04.039 DU-145 1
22633834 10.1016/j.ejmech.2012.04.039 HCT-116 1

Data from ChEMBL 36 via Core Engine