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Compound Detail

CHEMBL153791

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O=[N+]([O-])c1cc2c(NCCc3ccc(Cl)cc3)ncnc2cc1N1CCCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153791
Phase Preclinical
Structure Type MOL
InChI Key IMCYKTQPMMPDMI-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.9
MW (Da)
3.65
ALogP
7
HBA
2
HBD
96.2
PSA (Ų)
0.46
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 C21H23ClN6O2
MW 426.91
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.40

Activity Summary

IC50 3 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 6.05 6.05 900.0 1
ADMET
CHEMBL612558
 IC50 5.68 5.345 2100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 900.0 nM 6.05 Inhibitory concentration against T cell proliferation using concanavalin A stimu... 11229767
ADMET IC50 = 2100.0 nM 5.68 Inhibitory concentration against TNF-alpha production from human peripheral bloo... 11229767
ADMET IC50 = 9800.0 nM 5.01 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