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Compound Detail

CHEMBL273671

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CCCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273671
Phase Preclinical
Structure Type MOL
InChI Key SENJBFBVCXOUFE-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

361.8
MW (Da)
2.61
ALogP
6
HBA
2
HBD
98.7
PSA (Ų)
0.68
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 C17H20ClN5O2
MW 361.83
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.00

Activity Summary

Ki 8 meas. best 10.66
IC50 5 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 10.66 10.66 0.0 2
Adenosine receptor A1
CHEMBL4975
 IC50 10.3 10.3 0.1 1
Rattus norvegicus
CHEMBL376
 IC50 9.35 9.35 0.5 1
Bos taurus
CHEMBL613489
 IC50 8.89 8.89 1.3 1
Adenosine receptor A1
CHEMBL318
 Ki 8.6 8.53 2.5 4
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.0 6.0 1000.0 1
Adenosine receptor A2a
CHEMBL2605
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.022 nM 10.66 Inhibitory activity against adenosine A1 receptor in bovine brain membranes 6315938
Adenosine receptor A1 Ki = 0.022 nM 10.66 Displacement of [3H]CHA from adenosine A1 receptor derived from bovine brain mem... 34019396
Adenosine receptor A1 IC50 = 0.05 nM 10.3 Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy... 2991519
Rattus norvegicus IC50 = 0.45 nM 9.35 Inhibitory activity against rat brain membranes. 2991519
Bos taurus IC50 = 1.3 nM 8.89 log(1000/IC50 determined from bovine brain membrane) expressed as potency 2991519
Adenosine receptor A1 Ki = 2.5 nM 8.6 Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... 1738138
Adenosine receptor A1 Ki = 2.5 nM 8.6 Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors ... 2984420
Adenosine receptor A1 Ki = 2.5 nM 8.6 Binding affinity against A1 adenosine receptors of the central nervous system 3016270
Adenosine receptor A1 Ki = 4.8 nM 8.32 Inhibition of [3H]CHA binding to Adenosine A1 receptor in rat brain membranes 2342066
Adenosine receptor A2a Ki = 1000.0 nM 6.0 Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices... 2984420
Adenosine A2 receptor Ki = 1000.0 nM 6.0 Binding affinity against A2 adenosine receptors of the central nervous system 3016270

Literature References

PubMed DOI Target Context # Activities
2991519 10.1021/jm00146a016 No relevant target 4
2991519 10.1021/jm00146a016 Adenosine receptor A1 3
2991519 10.1021/jm00146a016 Bos taurus 2
2342066 10.1021/jm00168a027 Adenosine receptor A1 1
1738138 10.1021/jm00081a001 Adenosine receptor A1 1
1738138 10.1021/jm00081a001 Adenosine A2 receptor 1
1738138 10.1021/jm00081a001 Adenosine receptors; A1 & A2 1
6315938 10.1021/jm00366a001 Adenosine receptor A1 1
2984420 10.1021/jm00382a018 Adenosine receptor A1 1
2984420 10.1021/jm00382a018 Adenosine receptor A2a 1
2984420 10.1021/jm00382a018 Unchecked 1
2991519 10.1021/jm00146a016 Rattus norvegicus 1
3016270 10.1021/jm00158a034 Adenosine receptor A1 1
3016270 10.1021/jm00158a034 Adenosine A2 receptor 1
3016270 10.1021/jm00158a034 Adenosine receptors; A1 & A2 1
34019396 10.1021/acs.jmedchem.1c00261 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine