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Compound Detail

CHEMBL149807

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CS(=O)(=O)N1CCN(c2cc3ncnc(NCCc4ccc(Cl)cc4)c3cc2[N+](=O)[O-])CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149807
Phase Preclinical
Structure Type MOL
InChI Key FHXJEDKXOKPNTF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

491.0
MW (Da)
2.93
ALogP
8
HBA
1
HBD
121.6
PSA (Ų)
0.40
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 C21H23ClN6O4S
MW 490.97
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.75

Activity Summary

IC50 2 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 5.37 5.37 4300.0 1
ADMET
CHEMBL612558
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 4300.0 nM 5.37 Inhibitory concentration against T cell proliferation using concanavalin A stimu... 11229767
ADMET IC50 = 4500.0 nM 5.35 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