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Compound Detail

CHEMBL2112320

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C[C@H]1CN=C2c3c(ncn3C)N(C)C(=O)N21.Cl.Cl.O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112320
Phase Preclinical
Structure Type MOL
InChI Key VBWXTQKPXZSEED-GSUNZCPGSA-N
Parent Compound CHEMBL2092947
Active Moiety CHEMBL2092947
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

219.2
MW (Da)
0.44
ALogP
4
HBA
0
HBD
53.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H17Cl2N5O2
MW 310.19
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.33

Activity Summary

Ki 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 4.92 4.92 12000.0 1
Adenosine receptor A1
CHEMBL318
 Ki 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 12000.0 nM 4.92 Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 ... 12139454
Adenosine receptor A1 Ki = 70000.0 nM 4.16 Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand... 12139454

Literature References

PubMed DOI Target Context # Activities
12139454 10.1021/jm011093d Adenosine receptor A1 1
12139454 10.1021/jm011093d Adenosine receptor A2a 1
12139454 10.1021/jm011093d Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine