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Compound Detail

CHEMBL4789455

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CCOC(=O)CNc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789455
Phase Preclinical
Structure Type MOL
InChI Key ZMVUYNQVYVTCAD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
2.10
ALogP
9
HBA
2
HBD
116.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N6O3
MW 404.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.40

Activity Summary

Ki 2 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 6.11 6.11 771.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.2 5.2 6296.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 771.0 nM 6.11 Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell me... 32659606
Adenosine receptor A2a Ki = 6296.0 nM 5.2 Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell m... 32659606

Literature References

PubMed DOI Target Context # Activities
32659606 10.1016/j.ejmech.2020.112478 Adenosine receptor A1 1
32659606 10.1016/j.ejmech.2020.112478 Adenosine receptor A2a 1
32659606 10.1016/j.ejmech.2020.112478 Adenosine receptor A3 1
32659606 10.1016/j.ejmech.2020.112478 Carbonic anhydrase 1 1
32659606 10.1016/j.ejmech.2020.112478 Carbonic anhydrase 2 1
32659606 10.1016/j.ejmech.2020.112478 Carbonic anhydrase 9 1
32659606 10.1016/j.ejmech.2020.112478 Carbonic anhydrase 12 1
32659606 10.1016/j.ejmech.2020.112478 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine