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Compound Detail

CHEMBL5201523

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Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCCCC(=O)NO)c3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201523
Phase Preclinical
Structure Type MOL
InChI Key BNMVLBFIXXFEJN-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
3.55
ALogP
9
HBA
3
HBD
141.3
PSA (Ų)
0.18
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N6O4
MW 450.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.39

Activity Summary

IC50 5 meas. best 8.68
Ki 3 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.68 8.68 2.1 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.99 7.99 10.3 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.87 7.87 13.6 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.8 7.8 16.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.73 7.73 18.5 1
Adenosine receptor A1
CHEMBL226
 Ki 6.98 6.98 105.6 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.29 6.29 513.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.85 5.85 1408.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 2.1 nM 8.68 Inhibition of HDAC6 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates... 35390714
Adenosine receptor A2a Ki = 10.3 nM 7.99 Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillat... 35390714
Histone deacetylase 3 IC50 = 13.6 nM 7.87 Inhibition of HDAC3 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates... 35390714
Histone deacetylase 2 IC50 = 16.0 nM 7.8 Inhibition of HDAC2 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates... 35390714
Histone deacetylase 1 IC50 = 18.5 nM 7.73 Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates... 35390714
Adenosine receptor A1 Ki = 105.6 nM 6.98 Displacement of [3H]DPCPX from human A1AR incubated for 60 mins by scintillation... 35390714
Adenosine receptor A2b Ki = 513.0 nM 6.29 Displacement of [3H]DPCPX from human A2BAR incubated for 60 mins by scintillatio... 35390714
Histone deacetylase 8 IC50 = 1408.9 nM 5.85 Inhibition of HDAC8 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates... 35390714

Literature References

PubMed DOI Target Context # Activities
35390714 10.1016/j.ejmech.2022.114326 Unchecked 2
35390714 10.1016/j.ejmech.2022.114326 Adenosine receptor A2a 1
35390714 10.1016/j.ejmech.2022.114326 Histone deacetylase 1 1
35390714 10.1016/j.ejmech.2022.114326 MC-38 1
35390714 10.1016/j.ejmech.2022.114326 CT26 1
35390714 10.1016/j.ejmech.2022.114326 Adenosine receptor A1 1
35390714 10.1016/j.ejmech.2022.114326 Adenosine receptor A2b 1
35390714 10.1016/j.ejmech.2022.114326 Adenosine receptor A3 1
35390714 10.1016/j.ejmech.2022.114326 Histone deacetylase 2 1
35390714 10.1016/j.ejmech.2022.114326 Histone deacetylase 3 1
35390714 10.1016/j.ejmech.2022.114326 Histone deacetylase 6 1
35390714 10.1016/j.ejmech.2022.114326 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine