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Compound Detail

CHEMBL109705

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CC(=O)CCNC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109705
Phase Preclinical
Structure Type MOL
InChI Key HNTXEEJYGFCEPA-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
1.03
ALogP
7
HBA
1
HBD
135.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N4O6
MW 322.28
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.36

Activity Summary

IC50 4 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EMT6
CHEMBL614294
 IC50 6.51 6.51 310.0 1
V79
CHEMBL614074
 IC50 6.48 6.48 330.0 1
SK-OV-3
CHEMBL614925
 IC50 5.6 5.6 2500.0 1
WiDr-NTR
CHEMBL612808
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EMT6 IC50 = 310.0 nM 6.51 Growth inhibitory potency against NTR-Transfected (nitroreductase) mouse mammary... 15163209
V79 IC50 = 330.0 nM 6.48 Growth inhibitory potency against NTR-Transfected (nitroreductase) chinese hamst... 15163209
SK-OV-3 IC50 = 2500.0 nM 5.6 Growth inhibitory potency against NTR-Transfected (nitroreductase) human ovarian... 15163209
WiDr-NTR IC50 = 2600.0 nM 5.58 Growth inhibitory potency against NTR-Transfected (nitroreductase) human colon c... 15163209

Literature References

PubMed DOI Target Context # Activities
15163209 10.1021/jm0498699 V79 4
15163209 10.1021/jm0498699 WiDr 3
15163209 10.1021/jm0498699 No relevant target 2
15163209 10.1021/jm0498699 SK-OV-3 2
15163209 10.1021/jm0498699 EMT6 2
15163209 10.1021/jm0498699 Modulator of drug activity A 1
15163209 10.1021/jm0498699 WiDr-NTR 1
15163209 10.1021/jm0498699 Unchecked 1

Data from ChEMBL 36 via Core Engine