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Compound Detail

CHEMBL112145

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O=C(NCC(O)CO)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112145
Phase Preclinical
Structure Type MOL
InChI Key HFSNEKSOOYHDIJ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

326.3
MW (Da)
-0.59
ALogP
8
HBA
3
HBD
158.8
PSA (Ų)
0.34
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 C12H14N4O7
MW 326.27
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.19

Activity Summary

IC50 4 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
V79
CHEMBL614074
 IC50 6.15 6.15 710.0 1
EMT6
CHEMBL614294
 IC50 5.96 5.96 1100.0 1
SK-OV-3
CHEMBL614925
 IC50 5.64 5.64 2300.0 1
WiDr-NTR
CHEMBL612808
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
V79 IC50 = 710.0 nM 6.15 Growth inhibitory potency against NTR-Transfected (nitroreductase) chinese hamst... 15163209
EMT6 IC50 = 1100.0 nM 5.96 Growth inhibitory potency against NTR-Transfected (nitroreductase) mouse mammary... 15163209
SK-OV-3 IC50 = 2300.0 nM 5.64 Growth inhibitory potency against NTR-Transfected (nitroreductase) human ovarian... 15163209
WiDr-NTR IC50 = 3700.0 nM 5.43 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 Mus musculus 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