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Compound Detail

CHEMBL2368366

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CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2368366
Phase Preclinical
Structure Type MOL
InChI Key GSEPPCKOQUMRLH-ISRHKJNMSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

519.0
MW (Da)
2.75
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27ClN6O3
MW 519.01
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.02

Activity Summary

Ki 11 meas. best 9.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.16 9.16 0.7 2
Adenosine receptor A3
CHEMBL1075269
 Ki 8.78 8.78 1.7 1
Adenosine receptor A1
CHEMBL3688
 Ki 8.17 8.17 6.8 1
Adenosine receptor A3
CHEMBL3360
 Ki 8.0 8.0 10.0 2
Adenosine receptor A1
CHEMBL226
 Ki 5.89 5.89 1300.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.8 5.8 1600.0 2
Adenosine receptor A2a
CHEMBL2115
 Ki 5.74 5.74 1810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.69 nM 9.16 Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... 15771421
Adenosine receptor A3 Ki = 0.69 nM 9.16 Displacement of radioligand from human adenosine A3 receptor expressed in CHO ce... 18424135
Adenosine receptor A3 Ki = 1.67 nM 8.78 Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide fr... 18424135
Adenosine receptor A1 Ki = 6.83 nM 8.17 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide f... 18424135
Adenosine receptor A3 Ki = 10.0 nM 8.0 Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CH... 15771421
Adenosine receptor A3 Ki = 10.0 nM 8.0 Displacement of radioligand from rat A3 adenosine receptor 18424135
Adenosine receptor A1 Ki = 1300.0 nM 5.89 Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... 15771421
Adenosine receptor A1 Ki = 1300.0 nM 5.89 Displacement of radioligand from human adenosine A1 receptor expressed in CHO ce... 18424135
Adenosine receptor A2a Ki = 1600.0 nM 5.8 Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed ... 15771421
Adenosine receptor A2a Ki = 1600.0 nM 5.8 Displacement of radioligand from human adenosine A2A receptor expressed in HEK29... 18424135
Adenosine receptor A2a Ki = 1810.0 nM 5.74 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