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Compound Detail

CHEMBL609728

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Cc1ccc(NCCCN)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL609728
Phase Preclinical
Structure Type MOL
InChI Key FKZUPMCBVURANR-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

209.2
MW (Da)
1.66
ALogP
4
HBA
2
HBD
81.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H15N3O2
MW 209.25
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.60

Activity Summary

IC50 7 meas. best 5.8
EC50 2 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase KAT2B
CHEMBL5500
 IC50 5.8 5.7286 1600.0 7
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.56 5.56 2760.0 1
Protein Tat
CHEMBL4011
 EC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase KAT2B IC50 = 1600.0 nM 5.8 Inhibition of biotinylated Tat-KAc50 peptide binding to PCAF 22924434
Histone acetyltransferase KAT2B IC50 = 1600.0 nM 5.8 Inhibition of PCAF bromodomain (unknown origin)-HIV-Tak50ac interaction -
Histone acetyltransferase KAT2B IC50 = 1600.0 nM 5.8 Inhibition of PCAF bromodomain (719 to 832 amino acid residues) (unknown origin)... -
Histone acetyltransferase KAT2B IC50 = 1600.0 nM 5.8 Displacement of biotinylated small molecule ligand from His/FLAG-tagged PCAF bro... 28002667
Histone acetyltransferase KAT2B IC50 = 1600.0 nM 5.8 Inhibition of biotinylated Tat-AcK50 binding to GST-fused PCAF bromodomain (719 ... 30998845
Histone acetyltransferase KAT2B IC50 = 1600.0 nM 5.8 Inhibition of GST-tagged PCAF bromodomain (unknown origin) 36695774
Human immunodeficiency virus 1 EC50 = 2760.0 nM 5.56 Antiviral activity against HIV1 36695774
Histone acetyltransferase KAT2B IC50 = 5000.0 nM 5.3 Inhibition of GST-tagged PCAF bromodomain (719 to 832 residues) (unknown origin)... 34591474
Protein Tat EC50 = 10000.0 nM 5.0 Inhibition of Tat-mediated transcription of viral promoter in 293 T cells transf... 17444627

Literature References

PubMed DOI Target Context # Activities
17444627 10.1021/jm070014g Protein Tat 1
17444627 10.1021/jm070014g Cyclin-dependent kinase inhibitor 1 1
22924434 10.1021/jm300915b Histone acetyltransferase KAT2B 1
- 10.1039/C1MD00201E Histone acetyltransferase KAT2B 1
- 10.1039/C5MD00209E Histone acetyltransferase KAT2B 1
28002667 10.1021/acs.jmedchem.6b01566 Histone acetyltransferase KAT2B 1
30998845 10.1021/acs.jmedchem.9b00096 Histone acetyltransferase KAT2B 1
34591474 10.1021/acs.jmedchem.1c00787 Histone acetyltransferase KAT2B 1
36695774 10.1021/acs.jmedchem.2c01638 Human immunodeficiency virus 1 1
36695774 10.1021/acs.jmedchem.2c01638 Histone acetyltransferase KAT2B 1

Data from ChEMBL 36 via Core Engine