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Compound Detail

CHEMBL4071178

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COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1C(=O)OCCCC[Se]C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071178
Phase Preclinical
Structure Type MOL
InChI Key XIPICWGUQAORNF-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

483.4
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4O3Se
MW 483.43

Activity Summary

IC50 6 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.81 6.81 155.0 1
MDA-MB-231
CHEMBL400
 IC50 6.26 6.26 554.0 1
HCT-116
CHEMBL394
 IC50 6.18 6.18 662.0 1
HepG2
CHEMBL395
 IC50 6.01 6.01 975.0 1
RKO
CHEMBL614879
 IC50 5.99 5.99 1020.0 1
LoVo
CHEMBL614721
 IC50 5.97 5.97 1080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 155.0 nM 6.81 Growth inhibition of human A549 cells after 48 hrs by MTT assay 29509413
MDA-MB-231 IC50 = 554.0 nM 6.26 Growth inhibition of human MDA-MB-231 cells after 48 hrs by MTT assay 29509413
HCT-116 IC50 = 662.0 nM 6.18 Growth inhibition of human HCT116 cells after 48 hrs by MTT assay 29509413
HepG2 IC50 = 975.0 nM 6.01 Growth inhibition of human HepG2 cells after 48 hrs by MTT assay 29509413
RKO IC50 = 1020.0 nM 5.99 Growth inhibition of human RKO cells after 48 hrs by MTT assay 29509413
LoVo IC50 = 1080.0 nM 5.97 Growth inhibition of human LoVo cells after 48 hrs by MTT assay 29509413

Literature References

PubMed DOI Target Context # Activities
29509413 10.1021/acs.jmedchem.8b00128 RKO 1
29509413 10.1021/acs.jmedchem.8b00128 LoVo 1
29509413 10.1021/acs.jmedchem.8b00128 MDA-MB-231 1
29509413 10.1021/acs.jmedchem.8b00128 HepG2 1
29509413 10.1021/acs.jmedchem.8b00128 HCT-116 1
29509413 10.1021/acs.jmedchem.8b00128 A549 1

Data from ChEMBL 36 via Core Engine