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Compound Detail

CHEMBL4282699

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

Basic Information

ChEMBL ID CHEMBL4282699
Phase Preclinical
Structure Type MOL
InChI Key MTCWUCWRAHRDLA-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
1.60
ALogP
5
HBA
4
HBD
107.3
PSA (Ų)
0.69
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 C16H19N5O2
MW 313.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.86

Activity Summary

IC50 4 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.66 4.66 22030.0 1
HeLa
CHEMBL399
 IC50 4.47 4.47 33620.0 1
HepG2
CHEMBL395
 IC50 4.4 4.4 39660.0 1
Unchecked
CHEMBL612545
 IC50 4.38 4.38 41710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 22030.0 nM 4.66 Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... 29702448
HeLa IC50 = 33620.0 nM 4.47 Cytotoxicity against human HeLa cells assessed as decrease in cell viability aft... 29702448
HepG2 IC50 = 39660.0 nM 4.4 Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... 29702448
Unchecked IC50 = 41710.0 nM 4.38 Displacement of methyl green from DNA (unknown origin) incubated in dark for 24 ... 29702448

Literature References

PubMed DOI Target Context # Activities
29702448 10.1016/j.ejmech.2018.04.025 Unchecked 2
29702448 10.1016/j.ejmech.2018.04.025 Bacillus cereus 1
29702448 10.1016/j.ejmech.2018.04.025 Staphylococcus aureus 1
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 Escherichia coli 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

Data from ChEMBL 36 via Core Engine