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Compound Detail

CHEMBL111860

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NC(=O)c1ccc([N+](=O)[O-])c(N2CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111860
Phase Preclinical
Structure Type MOL
InChI Key HTIRJKNIIIRSSH-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

207.2
MW (Da)
0.51
ALogP
4
HBA
1
HBD
89.2
PSA (Ų)
0.44
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 C9H9N3O3
MW 207.19
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.90

Activity Summary

IC50 4 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EMT6
CHEMBL614294
 IC50 4.38 4.38 41400.0 1
WiDr-NTR
CHEMBL612808
 IC50 4.21 4.21 62400.0 1
V79
CHEMBL614074
 IC50 4.21 4.21 61500.0 1
SK-OV-3
CHEMBL614925
 IC50 4.21 4.21 61000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EMT6 IC50 = 41400.0 nM 4.38 Growth inhibitory potency against NTR-Transfected (nitroreductase) mouse mammary... 15163209
V79 IC50 = 61500.0 nM 4.21 Growth inhibitory potency against NTR-Transfected (nitroreductase) chinese hamst... 15163209
WiDr-NTR IC50 = 62400.0 nM 4.21 Growth inhibitory potency against NTR-Transfected (nitroreductase) human colon c... 15163209
SK-OV-3 IC50 = 61000.0 nM 4.21 Growth inhibitory potency against NTR-Transfected (nitroreductase) human ovarian... 15163209

Literature References

PubMed DOI Target Context # Activities
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 V79 1
15163209 10.1021/jm0498699 Modulator of drug activity A 1
15163209 10.1021/jm0498699 WiDr-NTR 1
15163209 10.1021/jm0498699 Unchecked 1
20679506 10.1128/aac.00800-10 Trypanosoma cruzi 1
20679506 10.1128/aac.00800-10 Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine