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Compound Detail

CHEMBL2112162

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CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C#CCO)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112162
Phase Preclinical
Structure Type MOL
InChI Key INPIRGBAZWMHDG-LIGBSTKKSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

482.9
MW (Da)
0.46
ALogP
9
HBA
5
HBD
145.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClN6O4
MW 482.93
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.13

Activity Summary

Ki 8 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL3360
 Ki 8.8 8.8 1.6 2
Adenosine receptor A3
CHEMBL1075269
 Ki 8.71 8.71 1.9 1
Adenosine receptor A3
CHEMBL256
 Ki 8.54 8.54 2.9 2
Adenosine receptor A1
CHEMBL3688
 Ki 6.96 6.96 111.0 1
Adenosine receptor A1
CHEMBL226
 Ki 5.58 5.58 2600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 1.6 nM 8.8 Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CH... 15771421
Adenosine receptor A3 Ki = 1.6 nM 8.8 Displacement of radioligand from rat A3 adenosine receptor 18424135
Adenosine receptor A3 Ki = 1.94 nM 8.71 Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide fr... 18424135
Adenosine receptor A3 Ki = 2.9 nM 8.54 Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... 15771421
Adenosine receptor A3 Ki = 2.9 nM 8.54 Displacement of radioligand from human adenosine A3 receptor expressed in CHO ce... 18424135
Adenosine receptor A1 Ki = 111.0 nM 6.96 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide f... 18424135
Adenosine receptor A1 Ki = 2600.0 nM 5.58 Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... 15771421
Adenosine receptor A1 Ki = 2600.0 nM 5.58 Displacement of radioligand from human adenosine A1 receptor expressed in CHO ce... 18424135

Literature References

PubMed DOI Target Context # Activities
15771421 10.1021/jm049580r Adenosine receptor A3 3
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A1 3
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A2a 3
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A3 3
15771421 10.1021/jm049580r Adenosine receptor A1 1
15771421 10.1021/jm049580r Adenosine receptor A2a 1
15771421 10.1021/jm049580r Adenosine receptor A2b 1
18424135 10.1016/j.bmcl.2008.04.001 Unchecked 1
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptors; A1 & A3 1

Data from ChEMBL 36 via Core Engine