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Compound Detail

CHEMBL251997

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C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL251997
Phase Preclinical
Structure Type MOL
InChI Key MMPAUXMIDJWGFO-ROMFRFKVSA-N
9
Targets
22
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

383.8
MW (Da)
0.84
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22ClN5O4
MW 383.84
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.57

Activity Summary

Ki 21 meas. best 8.74
IC50 1 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 8.74 8.016 1.8 5
Adenosine receptor A1
CHEMBL226
 Ki 8.48 8.475 3.3 2
A1 adenosine receptor
CHEMBL1075029
 Ki 8.44 6.68 3.6 2
Adenosine receptor A2a
CHEMBL251
 Ki 8.41 5.9475 3.9 4
Rattus norvegicus
CHEMBL376
 IC50 7.88 7.88 13.1 1
Adenosine receptor A2b
CHEMBL255
 Ki 5.94 5.18 1150.0 2
Adenosine receptor A3
CHEMBL256
 Ki 5.94 5.1433 1150.0 3
Unchecked
CHEMBL612545
 Ki 5.41 5.41 3900.0 1
Adenosine receptor A3
CHEMBL3360
 Ki 5.3 5.3 5000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 1.8 nM 8.74 Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to... 9572897
Adenosine receptor A1 Ki = 1.8 nM 8.74 Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane 17933541
Adenosine receptor A1 Ki = 1.8 nM 8.74 Binding affinity to bovine adenosine A1 receptor assessed as inhibition constant 34825182
Adenosine receptor A1 Ki = 3.0 nM 8.52 Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical m... 15743197
Adenosine receptor A1 Ki = 3.3 nM 8.48 Binding affinity for human adenosine A1 receptor subtype expressed in CHO cells 15743197
Adenosine receptor A1 Ki = 3.37 nM 8.47 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 17933541
A1 adenosine receptor Ki = 3.6 nM 8.44 Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane 17933541
Adenosine receptor A2a Ki = 3.9 nM 8.41 Inhibitory activity at Adenosine A2A receptor by inhibition of [3H]-CGS- 21680 b... 9572897
Rattus norvegicus IC50 = 13.1 nM 7.88 The compound was tested for the concentration to inhibit 50% of Adenylyl cyclase... 9572897
Adenosine receptor A3 Ki = 1150.0 nM 5.94 Binding affinity for human adenosine A3 receptor subtype expressed in CHO cells 15743197
Adenosine receptor A2b Ki = 1150.0 nM 5.94 Agonist activity at human recombinant adenosine A2B receptor expressed in CHO ce... 17933541
Unchecked Ki = 3900.0 nM 5.41 Binding affinity to bovine adenosine A2A receptor assessed as inhibition constan... 34825182
Adenosine receptor A2a Ki = 4560.0 nM 5.34 Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine stria... 15743197
Adenosine receptor A1 Ki = 4560.0 nM 5.34 Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membr... 17933541
Adenosine receptor A3 Ki = 5000.0 nM 5.3 Inhibitory activity against Adenosine A3 receptor by inhibiting specific [3H](R)... 9572897
Adenosine receptor A3 Ki = 5000.0 nM 5.3 Binding affinity to rat adenosine A3 receptor assessed as inhibition constant 34825182
Adenosine receptor A3 Ki = 8570.0 nM 5.07 Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical mem... 15743197
Adenosine receptor A2a Ki = 9580.0 nM 5.02 Binding affinity for human adenosine A2a receptor subtype expressed in CHO cells 15743197
Adenosine receptor A2a Ki = 9580.0 nM 5.02 Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... 17933541
A1 adenosine receptor Ki = 12000.0 nM 4.92 Displacement of [3H]CGS21680 from adenosine A1 receptor in pig striatum membrane 17933541

Literature References

PubMed DOI Target Context # Activities
9572897 10.1021/jm9707737 Unchecked 3
17933541 10.1016/j.bmc.2007.09.035 Adenosine receptor A1 3
15743197 10.1021/jm049408n Adenosine receptor A2a 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
17933541 10.1016/j.bmc.2007.09.035 Unchecked 2
17933541 10.1016/j.bmc.2007.09.035 A1 adenosine receptor 2
15743197 10.1021/jm049408n Adenosine receptors; A2a & A3 2
15743197 10.1021/jm049408n Adenosine receptors; A1 & A3 2
15743197 10.1021/jm049408n Adenosine receptors; A1 & A2a 2
15743197 10.1021/jm049408n Adenosine receptor A3 2
15743197 10.1021/jm049408n Adenosine receptor A1 2
9572897 10.1021/jm9707737 Rattus norvegicus 2
9572897 10.1021/jm9707737 Adenosine receptor A1 1
15743197 10.1021/jm049408n Adenosine receptor A2b 1
17933541 10.1016/j.bmc.2007.09.035 Adenosine receptor A2a 1
34825182 10.1039/D1MD00167A Adenosine receptor A3 1
17933541 10.1016/j.bmc.2007.09.035 Adenosine receptor A2b 1
17933541 10.1016/j.bmc.2007.09.035 Adenosine receptors; A1 & A3 1
9572897 10.1021/jm9707737 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine