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Compound Detail

CHEMBL422976

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OCOCN(CC(F)(F)F)c1nc(N(CO)CC(F)(F)F)nc(N(CO)CC(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422976
Phase Preclinical
Structure Type MOL
InChI Key RFLZZGBOUXLBHA-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

492.3
MW (Da)
0.80
ALogP
10
HBA
3
HBD
118.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17F9N6O4
MW 492.30
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.27

Activity Summary

IC50 4 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H69
CHEMBL614805
 IC50 4.87 4.87 13400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.62 4.605 23700.0 2
PC-6
CHEMBL614235
 IC50 4.53 4.53 29800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H69 IC50 = 13400.0 nM 4.87 In vitro cytotoxicity against human small cell lung cancer H69 cell lines 8277501
NON-PROTEIN TARGET IC50 = 23700.0 nM 4.62 In vitro cytotoxicity against GCT / cisR cell lines 8277501
NON-PROTEIN TARGET IC50 = 25800.0 nM 4.59 In vitro cytotoxicity against GCT cell lines 8277501
PC-6 IC50 = 29800.0 nM 4.53 In vitro cytotoxicity against PC6 murine plasmacytoma cell lines 8277501

Literature References

PubMed DOI Target Context # Activities
8277501 10.1021/jm00078a008 NON-PROTEIN TARGET 2
8277501 10.1021/jm00078a008 PC-6 1
8277501 10.1021/jm00078a008 NCI-H69 1

Data from ChEMBL 36 via Core Engine