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Compound Detail

CHEMBL97760

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Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL97760
Phase Preclinical
Structure Type MOL
InChI Key JSCUNIPKMPNPFX-UHFFFAOYSA-N
5
Targets
15
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

256.7
MW (Da)
3.66
ALogP
3
HBA
1
HBD
46.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9ClN2O
MW 256.69
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.57

Activity Summary

Ki 10 meas. best 9.82
IC50 5 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 9.82 9.4767 0.1 3
Adenosine receptor A1
CHEMBL226
 Ki 9.8 7.4967 0.2 3
Adenosine receptor A2a
CHEMBL251
 Ki 7.0 6.7833 100.0 3
Adenosine receptor A3
CHEMBL3360
 Ki 5.68 5.68 2100.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.0 4.96 10000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.15 nM 9.82 Binding affinity against adenosine A1 receptor in bovine cortical membranes usin... 15163184
Adenosine receptor A1 Ki = 0.15 nM 9.82 Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor fro... 10956189
Adenosine receptor A1 Ki = 0.1585 nM 9.8 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 16279775
Adenosine receptor A1 Ki = 1.62 nM 8.79 Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain cortical me... 15163184
Adenosine receptor A2a Ki = 100.0 nM 7.0 Binding affinity against adenosine A2 receptor in bovine striatal membranes usin... 15163184
Adenosine receptor A2a Ki = 100.0 nM 7.0 Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor ... 10956189
Adenosine receptor A1 Ki = 300.0 nM 6.52 Binding affinity against adenosine A1 receptor in human cortical membranes using... 15163184
Adenosine receptor A2a Ki = 450.0 nM 6.35 Binding affinity against adenosine A2 receptor in human striatal membranes using... 15163184
Adenosine receptor A1 Ki = 670.0 nM 6.17 Displacement of [3H]DPCPX from adenosine A1 receptor in human brain cortical mem... 15163184
Adenosine receptor A3 Ki = 2100.0 nM 5.68 Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor... 10956189
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 5
15163184 10.1021/jm030977p Adenosine receptor A1 4
10956189 10.1021/jm990321p Unchecked 3
15163184 10.1021/jm030977p Adenosine receptor A2a 2
15163184 10.1021/jm030977p Unchecked 1
15163184 10.1021/jm030977p Adenosine receptors; A1 & A2 1
10956189 10.1021/jm990321p Adenosine receptor A1 1
10956189 10.1021/jm990321p Adenosine receptor A2a 1
10956189 10.1021/jm990321p Adenosine receptor A3 1
16279775 10.1021/jm050407k Adenosine receptor A1 1
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine