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Compound Detail

CHEMBL149693

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O=[N+]([O-])c1ccc2ncnc(NCCc3ccc(Cl)cc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149693
Phase Preclinical
Structure Type MOL
InChI Key LGBZQGMOUSYWFD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

328.8
MW (Da)
3.85
ALogP
5
HBA
1
HBD
81.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13ClN4O2
MW 328.76
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.58

Activity Summary

IC50 3 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1515.0 1
T-cell
CHEMBL614309
 IC50 5.5 5.5 3200.0 1
ADMET
CHEMBL612558
 IC50 4.84 4.84 14600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1515.0 nM 5.82 Inhibition of NF-kappaB activation 19726185
T-cell IC50 = 3200.0 nM 5.5 Inhibitory concentration against T cell proliferation using concanavalin A stimu... 11229767
ADMET IC50 = 14600.0 nM 4.84 Inhibitory concentration against TNF-alpha production from human peripheral bloo... 11229767

Literature References

PubMed DOI Target Context # Activities
11229767 10.1016/s0960-894x(00)00718-6 ADMET 2
11229767 10.1016/s0960-894x(00)00718-6 T-cell 1
19726185 10.1016/j.bmcl.2009.08.021 Unchecked 1

Data from ChEMBL 36 via Core Engine