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Compound Detail

CHEMBL112527

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O=C(NCCN1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112527
Phase Preclinical
Structure Type MOL
InChI Key JCTCWKWHIQNKLQ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
0.39
ALogP
8
HBA
1
HBD
130.9
PSA (Ų)
0.42
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 C15H19N5O6
MW 365.35
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.92

Activity Summary

IC50 4 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EMT6
CHEMBL614294
 IC50 5.47 5.47 3400.0 1
V79
CHEMBL614074
 IC50 5.14 5.14 7300.0 1
SK-OV-3
CHEMBL614925
 IC50 4.96 4.96 11000.0 1
WiDr-NTR
CHEMBL612808
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EMT6 IC50 = 3400.0 nM 5.47 Growth inhibitory potency against NTR-Transfected (nitroreductase) mouse mammary... 15163209
V79 IC50 = 7300.0 nM 5.14 Growth inhibitory potency against NTR-Transfected (nitroreductase) chinese hamst... 15163209
SK-OV-3 IC50 = 11000.0 nM 4.96 Growth inhibitory potency against NTR-Transfected (nitroreductase) human ovarian... 15163209
WiDr-NTR IC50 = 18000.0 nM 4.75 Growth inhibitory potency against NTR-Transfected (nitroreductase) human colon c... 15163209

Literature References

PubMed DOI Target Context # Activities
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 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