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Compound Detail

CHEMBL313864

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Cc1ccc2c(O)cc(-c3ccc(F)cc3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313864
Phase Preclinical
Structure Type MOL
InChI Key SNGDBODRLXYCRJ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
3.45
ALogP
3
HBA
1
HBD
46.0
PSA (Ų)
0.72
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 C15H11FN2O
MW 254.26
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.96

Activity Summary

Ki 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 8.3 6.855 5.0 2
Adenosine receptor A1
CHEMBL4975
 Ki 8.28 8.28 5.3 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.36 6.2533 440.0 3
Adenosine receptor A3
CHEMBL3360
 Ki 5.21 5.21 6100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 5.012 nM 8.3 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 16279775
Adenosine receptor A1 Ki = 5.3 nM 8.28 Binding affinity against adenosine A1 receptor in bovine cortical membranes usin... 15163184
Adenosine receptor A1 Ki = 5.3 nM 8.28 Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor fro... 10956189
Adenosine receptor A2a Ki = 440.0 nM 6.36 Binding affinity against adenosine A2 receptor in human striatal membranes using... 15163184
Adenosine receptor A2a Ki = 630.0 nM 6.2 Binding affinity against adenosine A2 receptor in bovine striatal membranes usin... 15163184
Adenosine receptor A2a Ki = 630.0 nM 6.2 Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor ... 10956189
Adenosine receptor A1 Ki = 3900.0 nM 5.41 Binding affinity against adenosine A1 receptor in human cortical membranes using... 15163184
Adenosine receptor A3 Ki = 6100.0 nM 5.21 Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor... 10956189

Literature References

PubMed DOI Target Context # Activities
10956189 10.1021/jm990321p Unchecked 3
15163184 10.1021/jm030977p Adenosine receptor A2a 2
15163184 10.1021/jm030977p Adenosine receptor A1 2
9216846 10.1021/jm960858s SK-MEL-5 1
16279775 10.1021/jm050407k Adenosine receptor A1 1
10956189 10.1021/jm990321p Adenosine receptor A2a 1
10956189 10.1021/jm990321p Adenosine receptor A1 1
9216846 10.1021/jm960858s MDA-N 1
9216846 10.1021/jm960858s MDA-MB-435 1
9216846 10.1021/jm960858s PC-3 1
9216846 10.1021/jm960858s 786-0 1
9216846 10.1021/jm960858s OVCAR-3 1
15163184 10.1021/jm030977p Unchecked 1
9216846 10.1021/jm960858s U-251 1
9216846 10.1021/jm960858s SF-295 1
9216846 10.1021/jm960858s HCT-116 1
9216846 10.1021/jm960858s NCI-H460 1
9216846 10.1021/jm960858s HL-60 1
9216846 10.1021/jm960858s Tumor Cell line 1
9216846 10.1021/jm960858s Tubulin beta chain 1

Data from ChEMBL 36 via Core Engine