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Compound Detail

CHEMBL62342

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CO[C@@H]1CCCN1c1ccc(-c2cc(-c3cccc(Br)c3)c3c(N)ncnc3n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62342
Phase Preclinical
Structure Type MOL
InChI Key HAKVGTIAOSHOCH-HXUWFJFHSA-N
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
4.67
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.46
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 C23H21BrN6O
MW 477.37
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.63

Activity Summary

IC50 2 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 8.38 7.9 4.1 2

Pharmacokinetic Data

Parameter Value Units Species
F - % Rattus norvegicus
F - % Canis lupus familiaris
T1/2 0.28 hr Rattus norvegicus
T1/2 - hr Rattus norvegicus
T1/2 - hr Canis lupus familiaris
T1/2 - hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 4.12 nM 8.38 In vitro concentration required for 50% inhibition against Adenosine Kinase (AK)... 11514141
Adenosine kinase IC50 = 37.7 nM 7.42 In vitro concentration required for 50% inhibition against Adenosine Kinase (AK)... 11514141

Literature References

PubMed DOI Target Context # Activities
11514141 10.1016/s0960-894x(01)00375-4 Rattus norvegicus 5
11514141 10.1016/s0960-894x(01)00375-4 Canis familiaris 3
11514141 10.1016/s0960-894x(01)00375-4 Adenosine kinase 2

Data from ChEMBL 36 via Core Engine