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Compound Detail

CHEMBL4797181

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COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(C)cc3)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797181
Phase Preclinical
Structure Type MOL
InChI Key QWYBNZBBHWLLPB-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
5.61
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N2O3S
MW 428.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.40

Activity Summary

Ki 5 meas. best 10.15
IC50 3 meas. best 10.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 10.15 9.57 0.1 3
Adenosine receptor A1
CHEMBL318
 IC50 10.12 9.7467 0.1 3
Adenosine receptor A3
CHEMBL256
 Ki 8.33 8.33 4.6 1
Adenosine receptor A1
CHEMBL226
 Ki 8.01 8.01 9.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.0709 nM 10.15 Displacement of [3H]DPCPX from rat adenosine receptor A1 by radioligand competit... 31780082
Adenosine receptor A1 IC50 = 0.0756 nM 10.12 Displacement of [3H]DPCPX from rat brain cortical membrane A1AR in absence of GT... 31780082
Adenosine receptor A1 IC50 = 0.0763 nM 10.12 Displacement of [3H]DPCPX from rat brain cortical membrane A1AR in presence of 1... 31780082
Adenosine receptor A1 Ki = 0.529 nM 9.28 Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membrane... 31780082
Adenosine receptor A1 Ki = 0.529 nM 9.28 Displacement of [3H]CCPA from rat adenosine receptor A1 by radioligand competiti... 31780082
Adenosine receptor A1 IC50 = 1.0 nM 9.0 Displacement of [3H]DPCPX from rat brain cortical membrane A1AR assessed as GTP ... 31780082
Adenosine receptor A3 Ki = 4.63 nM 8.33 Binding affinity to human adenosine A3A receptor measured by radioligand-based a... 34695776
Adenosine receptor A1 Ki = 9.69 nM 8.01 Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell ... 31780082

Literature References

PubMed DOI Target Context # Activities
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A1 7
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2a 4
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A3 4
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2b 3
34695776 10.1016/j.ejmech.2021.113907 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine