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Compound Detail

CHEMBL2012672

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Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012672
Phase Preclinical
Structure Type MOL
InChI Key GHASPOAKLKEJJF-OCGPHCGFSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

281.7
MW (Da)
-0.03
ALogP
7
HBA
3
HBD
110.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12ClN5O2
MW 281.70
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.43

Activity Summary

Ki 9 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.8 6.8 160.0 3
Adenosine receptor A1
CHEMBL226
 Ki 6.46 6.46 350.0 3
Adenosine receptor A2a
CHEMBL251
 Ki 5.5 5.5 3140.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 160.0 nM 6.8 Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expres... 21858244
Adenosine receptor A3 Ki = 160.0 nM 6.8 Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CH... 22921089
Adenosine receptor A3 Ki = 160.0 nM 6.8 Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor exp... 30568760
Adenosine receptor A1 Ki = 350.0 nM 6.46 Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed ... 21858244
Adenosine receptor A1 Ki = 350.0 nM 6.46 Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cell... 22921089
Adenosine receptor A1 Ki = 350.0 nM 6.46 Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO ce... 30568760
Adenosine receptor A2a Ki = 3140.0 nM 5.5 Displacement of [3H]CGS21680 from human recombinant adenosine receptor-2A expres... 21858244
Adenosine receptor A2a Ki = 3140.0 nM 5.5 Displacement of [3H]CGS21680 from human A2a adenosine receptor expressed in HEK2... 22921089
Adenosine receptor A2a Ki = 3140.0 nM 5.5 Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell me... 30568760

Literature References

PubMed DOI Target Context # Activities
21858244 10.1021/ml200114q Adenosine receptor A1 2
22921089 10.1021/jm300965a Adenosine receptor A1 2
21858244 10.1021/ml200114q Adenosine receptor A3 1
21858244 10.1021/ml200114q Adenosine receptor A2a 1
22921089 10.1021/jm300965a Adenosine receptor A3 1
22921089 10.1021/jm300965a Adenosine receptor A2a 1
30568760 10.1039/C8MD00317C Adenosine receptor A3 1
30568760 10.1039/C8MD00317C Adenosine receptor A2a 1
30568760 10.1039/C8MD00317C Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine