Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL189192

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cn1nc(C(F)(F)F)c(CN2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189192
Phase Preclinical
Structure Type MOL
InChI Key BTPRCXIXYZWERG-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
4
PK Parameters
15
Publications
0
Known Names

Molecular Properties

482.9
MW (Da)
2.09
ALogP
11
HBA
1
HBD
119.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClF3N10O
MW 482.86
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.09

Activity Summary

Ki 9 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 7.85 7.85 14.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 7.0 7.0 100.0 2
Adenosine receptor A1
CHEMBL318
 Ki 5.96 5.96 1100.0 2
Adenosine receptor A1
CHEMBL226
 Ki 5.0 5.0 10000.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 4.55 4.55 28000.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 7.0 % Rattus norvegicus
F 7.0 % Rattus norvegicus
T1/2 0.5 hr Rattus norvegicus
T1/2 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 14.0 nM 7.85 Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor 15294001
Adenosine receptor A2a Ki = 14.0 nM 7.85 Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane 15566292
Adenosine receptor A2a Ki = 100.0 nM 7.0 Selectivity for recombinant human adenosine A2a receptor 15294001
Adenosine receptor A2a Ki = 100.0 nM 7.0 Antagonist activity at human adenosine A2A receptor 35462165
Adenosine receptor A1 Ki = 1100.0 nM 5.96 Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor 15294001
Adenosine receptor A1 Ki = 1100.0 nM 5.96 Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membr... 15566292
Adenosine receptor A1 Ki = 10000.0 nM 5.0 Selectivity for recombinant human adenosine A1 receptor 15294001
Adenosine receptor A1 Ki = 10000.0 nM 5.0 Antagonist activity at human adenosine A1 receptor 35462165
Adenosine receptor A2b Ki = 28000.0 nM 4.55 Selectivity for recombinant human adenosine A2b receptor 15294001

Literature References

PubMed DOI Target Context # Activities
15294001 10.1021/jm0498405 Rattus norvegicus 4
15294001 10.1021/jm0498405 Adenosine receptor A2a 2
15294001 10.1021/jm0498405 Adenosine receptor A1 2
35462165 10.1016/j.ejmech.2022.114378 ADMET 2
15294001 10.1021/jm0498405 Adenosine receptor A2b 1
15294001 10.1021/jm0498405 Adenosine receptor A3 1
15294001 10.1021/jm0498405 Mus musculus 1
15294001 10.1021/jm0498405 ADMET 1
15566292 10.1021/jm0494321 Adenosine receptor A2a 1
15566292 10.1021/jm0494321 Adenosine receptor A1 1
15566292 10.1021/jm0494321 Liver microsomes 1
15566292 10.1021/jm0494321 Mus musculus 1
15566292 10.1021/jm0494321 Rattus norvegicus 1
35462165 10.1016/j.ejmech.2022.114378 Adenosine receptor A2a 1
35462165 10.1016/j.ejmech.2022.114378 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine