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Compound Detail

CHEMBL62524

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CN(Cc1cccnc1)c1ccc(-c2cc(-c3cccc(Br)c3)c3c(N)ncnc3n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62524
Phase Preclinical
Structure Type MOL
InChI Key ZPDDGRFGFXYFMI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names

Molecular Properties

498.4
MW (Da)
5.13
ALogP
7
HBA
1
HBD
93.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20BrN7
MW 498.39
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.28

Activity Summary

IC50 2 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 8.39 7.88 4.1 2

Pharmacokinetic Data

Parameter Value Units Species
F - % Rattus norvegicus
T1/2 - hr Rattus norvegicus
T1/2 - hr Rattus norvegicus
T1/2 - hr Canis lupus familiaris
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 = 4.1 nM 8.39 In vitro concentration required for 50% inhibition against Adenosine Kinase (AK)... 11514141
Adenosine kinase IC50 = 42.3 nM 7.37 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