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Compound Detail

CHEMBL4290578

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Cc1n[nH]c2c1C(c1ccc(N(C)C)cc1)C(C(N)=O)=C(N)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290578
Phase Preclinical
Structure Type MOL
InChI Key KFJCCNGXFGFJTR-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
1.00
ALogP
5
HBA
4
HBD
113.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N6O
MW 312.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.07

Activity Summary

IC50 9 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.38 5.31 4180.0 2
MCF7
CHEMBL387
 IC50 5.37 5.355 4240.0 2
HepG2
CHEMBL395
 IC50 5.34 5.31 4550.0 2
Unchecked
CHEMBL612545
 IC50 4.55 4.55 28020.0 1
WI-38
CHEMBL614391
 IC50 4.16 4.16 68540.0 1
WISH
CHEMBL612811
 IC50 4.12 4.12 76360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 4180.0 nM 5.38 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 37209450
MCF7 IC50 = 4240.0 nM 5.37 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 37209450
MCF7 IC50 = 4550.0 nM 5.34 Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... 29702448
HepG2 IC50 = 4550.0 nM 5.34 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 37209450
HepG2 IC50 = 5280.0 nM 5.28 Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... 29702448
HeLa IC50 = 5770.0 nM 5.24 Cytotoxicity against human HeLa cells assessed as decrease in cell viability aft... 29702448
Unchecked IC50 = 28020.0 nM 4.55 Displacement of methyl green from DNA (unknown origin) incubated in dark for 24 ... 29702448
WI-38 IC50 = 68540.0 nM 4.16 Cytotoxicity against human W138 cells assessed as decrease in cell viability aft... 29702448
WISH IC50 = 76360.0 nM 4.12 Cytotoxicity against human WISH cells assessed as decrease in cell viability aft... 29702448

Literature References

PubMed DOI Target Context # Activities
29702448 10.1016/j.ejmech.2018.04.025 Ehrlich 4
29702448 10.1016/j.ejmech.2018.04.025 Mus musculus 3
29702448 10.1016/j.ejmech.2018.04.025 Unchecked 2
29702448 10.1016/j.ejmech.2018.04.025 Aspergillus flavus 1
29702448 10.1016/j.ejmech.2018.04.025 Aspergillus fumigatus 1
29702448 10.1016/j.ejmech.2018.04.025 Candida albicans 1
29702448 10.1016/j.ejmech.2018.04.025 Pseudomonas aeruginosa 1
29702448 10.1016/j.ejmech.2018.04.025 HepG2 1
29702448 10.1016/j.ejmech.2018.04.025 MCF7 1
29702448 10.1016/j.ejmech.2018.04.025 HeLa 1
29702448 10.1016/j.ejmech.2018.04.025 WI-38 1
29702448 10.1016/j.ejmech.2018.04.025 WISH 1
37209450 10.1016/j.ejmech.2023.115495 HepG2 1
37209450 10.1016/j.ejmech.2023.115495 MCF7 1
37209450 10.1016/j.ejmech.2023.115495 HeLa 1

Data from ChEMBL 36 via Core Engine