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Compound Detail

CHEMBL606495

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C[C@]1(O)C(n2cnc3c(N)nc(Cl)nc32)O[C@H](CO)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606495
Phase Preclinical
Structure Type MOL
InChI Key CKNNSJGYKWRNEN-CECVVVHYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

315.7
MW (Da)
-0.94
ALogP
9
HBA
4
HBD
139.5
PSA (Ų)
0.52
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 C11H14ClN5O4
MW 315.72
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 1.14

Activity Summary

Ki 4 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 6.46 6.365 350.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.88 5.595 1330.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 350.0 nM 6.46 Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical m... 15743197
Adenosine receptor A1 Ki = 533.0 nM 6.27 Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to... 9572897
Adenosine receptor A2a Ki = 1330.0 nM 5.88 Inhibitory activity at Adenosine A2A receptor by inhibition of [3H]-CGS- 21680 b... 9572897
Adenosine receptor A2a Ki = 4890.0 nM 5.31 Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine stria... 15743197

Literature References

PubMed DOI Target Context # Activities
9572897 10.1021/jm9707737 Unchecked 3
16033277 10.1021/jm048944c K562 2
9572897 10.1021/jm9707737 Adenosine receptor A1 1
9572897 10.1021/jm9707737 Adenosine receptor A2a 1
9572897 10.1021/jm9707737 Adenosine receptor A3 1
16033277 10.1021/jm048944c HT-29 1
16033277 10.1021/jm048944c MCF7 1
15743197 10.1021/jm049408n Adenosine receptor A1 1
15743197 10.1021/jm049408n Adenosine receptor A2a 1
15743197 10.1021/jm049408n Adenosine receptor A3 1
15743197 10.1021/jm049408n Adenosine receptors; A1 & A2a 1
15743197 10.1021/jm049408n Adenosine receptors; A1 & A3 1
15743197 10.1021/jm049408n Adenosine receptors; A2a & A3 1

Data from ChEMBL 36 via Core Engine