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Compound Detail

CHEMBL2112163

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CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4c4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112163
Phase Preclinical
Structure Type MOL
InChI Key VAIQCVDAELUCHP-AGUANMGMSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

454.9
MW (Da)
1.48
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.43
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 C22H23ClN6O3
MW 454.92
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.01

Activity Summary

Ki 9 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.11 9.11 0.8 2
Adenosine receptor A3
CHEMBL1075269
 Ki 8.55 8.55 2.8 1
Adenosine receptor A1
CHEMBL3688
 Ki 8.18 8.18 6.6 1
Adenosine receptor A1
CHEMBL226
 Ki 6.11 6.11 770.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.32 5.32 4800.0 2
Adenosine receptor A2a
CHEMBL2115
 Ki 4.42 4.42 38200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.78 nM 9.11 Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... 15771421
Adenosine receptor A3 Ki = 0.78 nM 9.11 Displacement of radioligand from human adenosine A3 receptor expressed in CHO ce... 18424135
Adenosine receptor A3 Ki = 2.79 nM 8.55 Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide fr... 18424135
Adenosine receptor A1 Ki = 6.6 nM 8.18 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide f... 18424135
Adenosine receptor A1 Ki = 770.0 nM 6.11 Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... 15771421
Adenosine receptor A1 Ki = 770.0 nM 6.11 Displacement of radioligand from human adenosine A1 receptor expressed in CHO ce... 18424135
Adenosine receptor A2a Ki = 4800.0 nM 5.32 Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed ... 15771421
Adenosine receptor A2a Ki = 4800.0 nM 5.32 Displacement of radioligand from human adenosine A2A receptor expressed in HEK29... 18424135
Adenosine receptor A2a Ki = 38200.0 nM 4.42 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 2
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A2a 2
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A3 2
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