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Compound Detail

CHEMBL4073184

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Cc1nc(N(C)c2ccc([Se]C#N)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4073184
Phase Preclinical
Structure Type MOL
InChI Key IPHQXLKNOPQYHS-UHFFFAOYSA-N
13
Targets
15
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

353.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N4Se
MW 353.29

Activity Summary

IC50 15 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 8.05 8.05 9.0 1
HeLa
CHEMBL399
 IC50 8.05 8.05 9.0 1
RKO
CHEMBL614879
 IC50 8.05 8.05 9.0 1
A549
CHEMBL392
 IC50 7.96 7.96 11.0 1
MGC-803
CHEMBL3706566
 IC50 7.92 7.92 12.0 1
HCT-116
CHEMBL394
 IC50 7.82 7.82 15.0 1
MCF7
CHEMBL387
 IC50 7.72 7.72 19.0 1
MDA-MB-231
CHEMBL400
 IC50 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 IC50 7.54 6.8133 29.0 3
A549/CDDP
CHEMBL4483225
 IC50 7.5 7.5 32.0 1
LoVo
CHEMBL614721
 IC50 7.5 7.5 32.0 1
BJ
CHEMBL614358
 IC50 7.48 7.48 33.0 1
L02
CHEMBL4296457
 IC50 7.43 7.43 37.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 9.0 nM 8.05 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 29509413
RKO IC50 = 9.0 nM 8.05 Growth inhibition of human RKO cells after 48 hrs by MTT assay 29509413
HepG2 IC50 = 9.0 nM 8.05 Growth inhibition of human HepG2 cells after 48 hrs by MTT assay 29509413
A549 IC50 = 11.0 nM 7.96 Growth inhibition of human A549 cells after 48 hrs by MTT assay 29509413
MGC-803 IC50 = 12.0 nM 7.92 Antiproliferative activity against human MGC803 cells after 48 hrs by MTT assay 29509413
HCT-116 IC50 = 15.0 nM 7.82 Growth inhibition of human HCT116 cells after 48 hrs by MTT assay 29509413
MCF7 IC50 = 19.0 nM 7.72 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 29509413
MDA-MB-231 IC50 = 20.0 nM 7.7 Growth inhibition of human MDA-MB-231 cells after 48 hrs by MTT assay 29509413
Unchecked IC50 = 29.0 nM 7.54 Growth inhibition of human HepG2/DOX cells after 48 hrs by MTT assay 29509413
A549/CDDP IC50 = 32.0 nM 7.5 Growth inhibition of human A549/CDDP cells after 48 hrs by MTT assay 29509413
LoVo IC50 = 32.0 nM 7.5 Growth inhibition of human LoVo cells after 48 hrs by MTT assay 29509413
BJ IC50 = 33.0 nM 7.48 Antiproliferative activity against human BJ cells after 48 hrs by MTT assay 29509413
L02 IC50 = 37.0 nM 7.43 Antiproliferative activity against human LO2 cells after 48 hrs by MTT assay 29509413
Unchecked IC50 = 41.0 nM 7.39 Antiproliferative activity against HLF after 48 hrs by MTT assay 29509413
Unchecked IC50 = 3120.0 nM 5.51 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 31
29509413 10.1021/acs.jmedchem.8b00128 Unchecked 9
29509413 10.1021/acs.jmedchem.8b00128 BJ 1
29509413 10.1021/acs.jmedchem.8b00128 L02 1
29509413 10.1021/acs.jmedchem.8b00128 A549/CDDP 1
29509413 10.1021/acs.jmedchem.8b00128 MGC-803 1
29509413 10.1021/acs.jmedchem.8b00128 HeLa 1
29509413 10.1021/acs.jmedchem.8b00128 MCF7 1
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

Data from ChEMBL 36 via Core Engine