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Compound Detail

CHEMBL95811

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NCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95811
Phase Preclinical
Structure Type MOL
InChI Key DUHSDOJNFHLISS-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

370.8
MW (Da)
2.87
ALogP
7
HBA
2
HBD
111.3
PSA (Ų)
0.56
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 C17H15ClN6O2
MW 370.80
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.82

Activity Summary

Ki 6 meas. best 8.86
IC50 1 meas. best 6.57
Kd 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 8.86 8.35 1.4 2
Adenosine receptor A1
CHEMBL318
 Ki 8.06 8.005 8.8 2
Adenosine receptor A2b
CHEMBL255
 Kd 8.0 8.0 10.0 1
Adenosine receptor A3
CHEMBL256
 Ki 7.09 7.09 80.8 2
Adenosine receptor A2b
CHEMBL255
 IC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 1.38 nM 8.86 Binding affinity was determined in radioligand binding assay at rat striatal Ade... 9667972
Adenosine receptor A1 Ki = 8.75 nM 8.06 Binding affinity was determined in radioligand binding assay at rat brain adenos... 9667972
Adenosine receptor A2b Kd = 10.0 nM 8.0 pA2 value at human Adenosine A2B receptor from Schild plots with slopes approach... 9667972
Adenosine receptor A1 Ki = 11.3 nM 7.95 Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex m... 8863790
Adenosine receptor A2a Ki = 14.4 nM 7.84 Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membr... 8863790
Adenosine receptor A3 Ki = 80.8 nM 7.09 In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [1... 8863790
Adenosine receptor A3 Ki = 80.8 nM 7.09 Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells... 9667972
Adenosine receptor A2b IC50 = 270.0 nM 6.57 Inhibition of 50 uM 5`-(N-ethylcarboxamido)adenosine induced cAMP production in ... 9667972

Literature References

PubMed DOI Target Context # Activities
9667972 10.1021/jm980094b Adenosine receptor A2b 3
8863790 10.1021/jm960482i Unchecked 2
9667972 10.1021/jm980094b Unchecked 2
8863790 10.1021/jm960482i Adenosine receptor A1 1
8863790 10.1021/jm960482i Adenosine receptor A2a 1
8863790 10.1021/jm960482i Adenosine receptor A3 1
9667972 10.1021/jm980094b Adenosine receptor A1 1
9667972 10.1021/jm980094b Adenosine receptor A2a 1
9667972 10.1021/jm980094b Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine