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Compound Detail

CHEMBL143703

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O=C(Nc1ccccc1)Nc1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL143703
Phase Preclinical
Structure Type MOL
InChI Key FDMIXRXCYIIUDY-UHFFFAOYSA-N
9
Targets
9
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

213.2
MW (Da)
2.73
ALogP
2
HBA
2
HBD
54.0
PSA (Ų)
0.81
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 C12H11N3O
MW 213.24
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.87

Activity Summary

Kd 4 meas. best 4.39
Ki 4 meas. best 5.5
IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Ki 5.5 5.5 3162.3 1
Adenosine receptor A1
CHEMBL226
 Kd 4.39 4.39 41000.0 1
Adenosine receptor A2b
CHEMBL255
 Kd 4.36 4.36 43300.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 4.3 4.3 50118.7 1
Adenosine receptor A2a
CHEMBL251
 Kd 4.29 4.29 50900.0 1
Adenosine receptor A3
CHEMBL256
 Kd 4.28 4.28 52000.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 4.1 4.1 79432.8 1
Aurora kinase B
CHEMBL2185
 Ki 4.1 4.1 79432.8 1
Unchecked
CHEMBL612545
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Adenosine receptor A1 Kd = 41000.0 nM 4.39 Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F ... 35859869
Adenosine receptor A2b Kd = 43300.0 nM 4.36 Binding affinity to human wild type adenosine A2B receptor expressed in Expi293F... 35859869
Serine/threonine-protein kinase pim-3 Ki = 50118.72 nM 4.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Adenosine receptor A2a Kd = 50900.0 nM 4.29 Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F... 35859869
Adenosine receptor A3 Kd = 52000.0 nM 4.28 Binding affinity to human wild type adenosine A3 receptor expressed in Expi293F ... 35859869
Aurora kinase B Ki = 79432.82 nM 4.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 79432.82 nM 4.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Unchecked IC50 = 100000.0 nM 4.0 Inhibitory activity against CDK4 using recombinant human cyclin D2-CDK4 complex ... 11741479

Literature References

PubMed DOI Target Context # Activities
35859869 10.1021/acsmedchemlett.2c00099 Adenosine receptor A2a 3
11741479 10.1021/jm0103256 Unchecked 1
- 10.6019/CHEMBL4296182 Escherichia coli 1
- 10.6019/CHEMBL4296182 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4296182 Cryptococcus neoformans 1
- 10.6019/CHEMBL4296182 Staphylococcus aureus 1
- 10.6019/CHEMBL4296182 Acinetobacter baumannii 1
- 10.6019/CHEMBL4296182 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4296182 Candida albicans 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