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Compound Detail

CHEMBL444550

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C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444550
Phase Preclinical
Structure Type MOL
InChI Key FZQBZRYTXUBBLO-AXYPVASZSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

497.3
MW (Da)
1.04
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.39
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 C18H20IN5O4
MW 497.29
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.24

Activity Summary

Ki 9 meas. best 7.7
IC50 2 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 8.8 8.8 1.6 1
Adenosine receptor A1
CHEMBL4975
 Ki 7.7 7.3567 20.1 3
Adenosine receptor A3
CHEMBL256
 Ki 7.19 6.99 65.0 2
Adenylate cyclase type 2
CHEMBL2958
 IC50 6.99 6.99 102.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.33 6.1767 470.0 3
Adenosine receptor A3
CHEMBL3360
 Ki 5.49 5.49 3250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1.6 nM 8.8 The compound was tested for the concentration to inhibit 50% of Adenylyl cyclase... 9572897
Adenosine receptor A1 Ki = 20.1 nM 7.7 Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to... 9572897
Adenosine receptor A1 Ki = 50.0 nM 7.3 Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical m... 15743197
Adenosine receptor A3 Ki = 65.0 nM 7.19 Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical mem... 15743197
Adenosine receptor A1 Ki = 85.0 nM 7.07 Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical m... 15743197
Adenylate cyclase type 2 IC50 = 102.0 nM 6.99 Inhibition of adenylyl cyclase activity in rat cortical membranes 15743197
Adenosine receptor A3 Ki = 163.0 nM 6.79 Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical mem... 15743197
Adenosine receptor A2a Ki = 470.0 nM 6.33 Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine stria... 15743197
Adenosine receptor A2a Ki = 680.0 nM 6.17 Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine stria... 15743197
Adenosine receptor A2a Ki = 935.0 nM 6.03 Inhibitory activity at Adenosine A2A receptor by inhibition of [3H]-CGS- 21680 b... 9572897
Adenosine receptor A3 Ki = 3250.0 nM 5.49 Inhibitory activity against Adenosine A3 receptor by inhibiting specific [3H](R)... 9572897

Literature References

PubMed DOI Target Context # Activities
9572897 10.1021/jm9707737 Unchecked 3
9572897 10.1021/jm9707737 Rattus norvegicus 2
15743197 10.1021/jm049408n Adenosine receptor A1 2
15743197 10.1021/jm049408n Adenosine receptor A2a 2
15743197 10.1021/jm049408n Adenosine receptor A3 2
15743197 10.1021/jm049408n Adenosine receptors; A1 & A2a 2
15743197 10.1021/jm049408n Adenosine receptors; A1 & A3 2
15743197 10.1021/jm049408n Adenosine receptors; A2a & A3 2
15743197 10.1021/jm049408n Adenylate cyclase type 2 2
9572897 10.1021/jm9707737 Adenosine receptor A1 1
9572897 10.1021/jm9707737 Adenosine receptor A2a 1
9572897 10.1021/jm9707737 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine