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Compound Detail

CHEMBL4796077

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Cc1ccc(C(=O)c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4796077
Phase Preclinical
Structure Type MOL
InChI Key NSGJWVVFFNBRGB-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
5.19
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16N2O3S
MW 388.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.79

Activity Summary

Ki 7 meas. best 10.2
IC50 3 meas. best 10.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 10.2 9.7067 0.1 3
Adenosine receptor A1
CHEMBL318
 IC50 10.17 9.7133 0.1 3
Adenosine receptor A1
CHEMBL226
 Ki 8.12 8.12 7.6 1
Adenosine receptor A3
CHEMBL256
 Ki 7.38 7.38 42.2 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.92 5.92 1210.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.92 5.92 1210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.0628 nM 10.2 Displacement of [3H]DPCPX from rat adenosine receptor A1 by radioligand competit... 31780082
Adenosine receptor A1 IC50 = 0.067 nM 10.17 Displacement of [3H]DPCPX from rat brain cortical membrane A1AR in absence of GT... 31780082
Adenosine receptor A1 IC50 = 0.084 nM 10.08 Displacement of [3H]DPCPX from rat brain cortical membrane A1AR in presence of 1... 31780082
Adenosine receptor A1 Ki = 0.348 nM 9.46 Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membrane... 31780082
Adenosine receptor A1 Ki = 0.348 nM 9.46 Displacement of [3H]CCPA from rat adenosine receptor A1 by radioligand competiti... 31780082
Adenosine receptor A1 IC50 = 1.3 nM 8.89 Displacement of [3H]DPCPX from rat brain cortical membrane A1AR assessed as GTP ... 31780082
Adenosine receptor A1 Ki = 7.57 nM 8.12 Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell ... 31780082
Adenosine receptor A3 Ki = 42.2 nM 7.38 Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cel... 31780082
Adenosine receptor A2a Ki = 1210.0 nM 5.92 Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 c... 31780082
Adenosine receptor A2a Ki = 1210.0 nM 5.92 Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membr... 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 A2b 3
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2a 2
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine