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Compound Detail

CHEMBL2112157

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CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(OC)ccc4OC)nc(Cl)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112157
Phase Preclinical
Structure Type MOL
InChI Key ABUUWIZJEMSEFP-KYOARWNFSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

488.9
MW (Da)
1.14
ALogP
10
HBA
4
HBD
143.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25ClN6O5
MW 488.93
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.10

Activity Summary

Ki 10 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL3360
 Ki 9.06 9.06 0.9 2
Adenosine receptor A3
CHEMBL256
 Ki 8.85 8.85 1.4 2
Adenosine receptor A3
CHEMBL1075269
 Ki 8.76 8.76 1.7 1
Adenosine receptor A1
CHEMBL3688
 Ki 7.54 7.54 29.0 1
Adenosine receptor A1
CHEMBL226
 Ki 5.8 5.8 1600.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.0 5.0 10000.0 1
Adenosine receptor A2a
CHEMBL2115
 Ki 4.35 4.35 44700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.87 nM 9.06 Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CH... 15771421
Adenosine receptor A3 Ki = 0.87 nM 9.06 Displacement of radioligand from rat A3 adenosine receptor 18424135
Adenosine receptor A3 Ki = 1.4 nM 8.85 Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... 15771421
Adenosine receptor A3 Ki = 1.4 nM 8.85 Displacement of radioligand from human adenosine A3 receptor expressed in CHO ce... 18424135
Adenosine receptor A3 Ki = 1.72 nM 8.76 Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide fr... 18424135
Adenosine receptor A1 Ki = 29.0 nM 7.54 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide f... 18424135
Adenosine receptor A1 Ki = 1600.0 nM 5.8 Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... 15771421
Adenosine receptor A1 Ki = 1600.0 nM 5.8 Displacement of radioligand from human adenosine A1 receptor expressed in CHO ce... 18424135
Adenosine receptor A2a Ki = 10000.0 nM 5.0 Displacement of radioligand from human adenosine A2A receptor expressed in HEK29... 18424135
Adenosine receptor A2a Ki = 44700.0 nM 4.35 Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamid... 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
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine