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Compound Detail

CHEMBL153146

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CN(C)c1cc2ncnc(NCCc3ccc(Cl)cc3)c2cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153146
Phase Preclinical
Structure Type MOL
InChI Key PCDQVDJGFHFTKD-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

371.8
MW (Da)
3.91
ALogP
6
HBA
1
HBD
84.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClN5O2
MW 371.83
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.40

Activity Summary

IC50 3 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 5.07 5.07 8600.0 1
ADMET
CHEMBL612558
 IC50 4.71 4.635 19400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 8600.0 nM 5.07 Inhibitory concentration against T cell proliferation using concanavalin A stimu... 11229767
ADMET IC50 = 19400.0 nM 4.71 Inhibitory concentration against TNF-alpha production from human peripheral bloo... 11229767
ADMET IC50 = 27300.0 nM 4.56 Inhibitory concentration against growth of LPS stimulated human peripheral blood... 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

Data from ChEMBL 36 via Core Engine