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Compound Detail

CHEMBL4096662

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C[Se]c1ccc(N(C)c2nc(C)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096662
Phase Preclinical
Structure Type MOL
InChI Key XVEPYVASDFGGBU-UHFFFAOYSA-N
13
Targets
15
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

342.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3Se
MW 342.30

Activity Summary

IC50 15 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.7 8.7 2.0 1
HCT-116
CHEMBL394
 IC50 8.52 8.52 3.0 1
HeLa
CHEMBL399
 IC50 8.52 8.52 3.0 1
HepG2
CHEMBL395
 IC50 8.4 8.4 4.0 1
MDA-MB-231
CHEMBL400
 IC50 8.4 8.4 4.0 1
RKO
CHEMBL614879
 IC50 8.4 8.4 4.0 1
MGC-803
CHEMBL3706566
 IC50 8.15 8.15 7.0 1
Unchecked
CHEMBL612545
 IC50 8.1 7.1733 8.0 3
A549/CDDP
CHEMBL4483225
 IC50 8.05 8.05 9.0 1
LoVo
CHEMBL614721
 IC50 8.05 8.05 9.0 1
MCF7
CHEMBL387
 IC50 8.0 8.0 10.0 1
L02
CHEMBL4296457
 IC50 7.72 7.72 19.0 1
BJ
CHEMBL614358
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2.0 nM 8.7 Growth inhibition of human A549 cells after 48 hrs by MTT assay 29509413
HCT-116 IC50 = 3.0 nM 8.52 Growth inhibition of human HCT116 cells after 48 hrs by MTT assay 29509413
HeLa IC50 = 3.0 nM 8.52 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 29509413
HepG2 IC50 = 4.0 nM 8.4 Growth inhibition of human HepG2 cells after 48 hrs by MTT assay 29509413
MDA-MB-231 IC50 = 4.0 nM 8.4 Growth inhibition of human MDA-MB-231 cells after 48 hrs by MTT assay 29509413
RKO IC50 = 4.0 nM 8.4 Growth inhibition of human RKO cells after 48 hrs by MTT assay 29509413
MGC-803 IC50 = 7.0 nM 8.15 Antiproliferative activity against human MGC803 cells after 48 hrs by MTT assay 29509413
Unchecked IC50 = 8.0 nM 8.1 Growth inhibition of human HepG2/DOX cells after 48 hrs by MTT assay 29509413
LoVo IC50 = 9.0 nM 8.05 Growth inhibition of human LoVo cells after 48 hrs by MTT assay 29509413
A549/CDDP IC50 = 9.0 nM 8.05 Growth inhibition of human A549/CDDP cells after 48 hrs by MTT assay 29509413
MCF7 IC50 = 10.0 nM 8.0 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 29509413
L02 IC50 = 19.0 nM 7.72 Antiproliferative activity against human LO2 cells after 48 hrs by MTT assay 29509413
BJ IC50 = 19.0 nM 7.72 Antiproliferative activity against human BJ cells after 48 hrs by MTT assay 29509413
Unchecked IC50 = 20.0 nM 7.7 Antiproliferative activity against HLF after 48 hrs by MTT assay 29509413
Unchecked IC50 = 1890.0 nM 5.72 Inhibition of porcine brain tubulin polymerization measured every 60 secs for 90... 29509413

Literature References

PubMed DOI Target Context # Activities
29509413 10.1021/acs.jmedchem.8b00128 A549 38
29509413 10.1021/acs.jmedchem.8b00128 Unchecked 13
29509413 10.1021/acs.jmedchem.8b00128 MCF7 2
29509413 10.1021/acs.jmedchem.8b00128 HeLa 2
29509413 10.1021/acs.jmedchem.8b00128 MGC-803 2
29509413 10.1021/acs.jmedchem.8b00128 HCT-116 1
29509413 10.1021/acs.jmedchem.8b00128 HepG2 1
29509413 10.1021/acs.jmedchem.8b00128 MDA-MB-231 1
29509413 10.1021/acs.jmedchem.8b00128 LoVo 1
29509413 10.1021/acs.jmedchem.8b00128 RKO 1
29509413 10.1021/acs.jmedchem.8b00128 A549/CDDP 1
29509413 10.1021/acs.jmedchem.8b00128 L02 1
29509413 10.1021/acs.jmedchem.8b00128 BJ 1

Data from ChEMBL 36 via Core Engine