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Compound Detail

CHEMBL1417210

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Cc1nn(-c2ccccc2)nc1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1417210
Phase Preclinical
Structure Type MOL
InChI Key IHPOVUXVIZRYAC-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

202.2
MW (Da)
0.67
ALogP
4
HBA
1
HBD
73.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H10N4O
MW 202.22
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.74

Activity Summary

Kd 9 meas. best 4.11
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Kd 4.11 4.11 78000.0 1
Adenosine receptor A3
CHEMBL256
 Kd 4.0 4.0 101000.0 1
Adenosine receptor A2b
CHEMBL255
 Kd 3.85 3.85 140100.0 1
Histone acetyltransferase KAT2B
CHEMBL5500
 Kd 3.6 3.2975 250000.0 4
Adenosine receptor A2a
CHEMBL251
 Kd 3.39 3.39 410000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Kd = 78000.0 nM 4.11 Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F ... 35859869
Adenosine receptor A3 Kd = 101000.0 nM 4.0 Binding affinity to human wild type adenosine A3 receptor expressed in Expi293F ... 35859869
Adenosine receptor A2b Kd = 140100.0 nM 3.85 Binding affinity to human wild type adenosine A2B receptor expressed in Expi293F... 35859869
Histone acetyltransferase KAT2B Kd = 250000.0 nM 3.6 Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE... 27994766
Histone acetyltransferase KAT2B Kd = 360000.0 nM 3.44 Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE... 27994766
Adenosine receptor A2a Kd = 410000.0 nM 3.39 Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F... 35859869
Histone acetyltransferase KAT2B Kd = 660000.0 nM 3.18 Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE... 27994766
Histone acetyltransferase KAT2B Kd = 1080000.0 nM 2.97 Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE... 27994766

Literature References

PubMed DOI Target Context # Activities
27994766 10.1021/acsmedchemlett.6b00154 Histone acetyltransferase KAT2B 6
35859869 10.1021/acsmedchemlett.2c00099 Adenosine receptor A2a 2
28002667 10.1021/acs.jmedchem.6b01566 Histone acetyltransferase KAT2B 1
35859869 10.1021/acsmedchemlett.2c00099 Adenosine receptor A1 1
35859869 10.1021/acsmedchemlett.2c00099 Adenosine receptor A2b 1
35859869 10.1021/acsmedchemlett.2c00099 Adenosine receptor A3 1
35859869 10.1021/acsmedchemlett.2c00099 Unchecked 1

Data from ChEMBL 36 via Core Engine