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Compound Detail

CHEMBL612111

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C/N=C(\S)N(C)CCNc1c2ccccc2nc2c(C(=O)NCCOC(C)=O)cccc12.O=[N+]([O-])O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL612111
Phase Preclinical
Structure Type MOL
InChI Key BUKTYFBTCFGMOC-UHFFFAOYSA-N
Parent Compound CHEMBL1198721
Active Moiety CHEMBL1198721
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
2.94
ALogP
6
HBA
3
HBD
95.9
PSA (Ų)
0.12
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N6O6S
MW 516.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.79

Activity Summary

IC50 2 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.75 4.75 17600.0 1
HL-60
CHEMBL383
 IC50 4.53 4.53 29500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 17600.0 nM 4.75 Cytotoxicity against human H460 cell line by MTS assay 16722638
HL-60 IC50 = 29500.0 nM 4.53 Cytotoxicity against human HL60 cell line by MTS assay 16722638

Literature References

PubMed DOI Target Context # Activities
16722638 10.1021/jm060035v HL-60 1
16722638 10.1021/jm060035v NCI-H460 1

Data from ChEMBL 36 via Core Engine