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Compound Detail

CHEMBL153733

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Clc1ccc(CCNc2ncnc3ccc(Br)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153733
Phase Preclinical
Structure Type MOL
InChI Key CYHYRQVOQVBQSD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

362.7
MW (Da)
4.70
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13BrClN3
MW 362.66
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.29

Activity Summary

IC50 2 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.07 6.07 851.0 1
T-cell
CHEMBL614309
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 851.0 nM 6.07 Inhibition of NF-kappaB activation 19726185
T-cell IC50 = 4800.0 nM 5.32 Inhibitory concentration against T cell proliferation using concanavalin A stimu... 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
19243939 10.1016/j.bmcl.2009.01.087 Huntingtin 1
19726185 10.1016/j.bmcl.2009.08.021 Unchecked 1

Data from ChEMBL 36 via Core Engine