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Compound Detail

CHEMBL4784975

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O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(F)cc2F)s1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784975
Phase Preclinical
Structure Type MOL
InChI Key TZEPHGNXKFLTDO-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
5.57
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.43
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 C23H14F2N2O2S
MW 420.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.76

Activity Summary

Ki 6 meas. best 8.55
IC50 3 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 IC50 9.05 8.6833 0.9 3
Adenosine receptor A1
CHEMBL318
 Ki 8.55 8.5433 2.8 3
Adenosine receptor A1
CHEMBL226
 Ki 7.26 7.26 55.3 1
Adenosine receptor A3
CHEMBL256
 Ki 7.17 7.17 67.8 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.11 7.11 77.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 0.9 nM 9.05 Displacement of [3H]DPCPX from rat brain cortical membrane A1AR assessed as GTP ... 31780082
Adenosine receptor A1 Ki = 2.79 nM 8.55 Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membrane... 31780082
Adenosine receptor A1 Ki = 2.79 nM 8.55 Displacement of [3H]CCPA from rat adenosine receptor A1 by radioligand competiti... 31780082
Adenosine receptor A1 Ki = 2.93 nM 8.53 Displacement of [3H]DPCPX from rat adenosine receptor A1 by radioligand competit... 31780082
Adenosine receptor A1 IC50 = 3.15 nM 8.5 Displacement of [3H]DPCPX from rat brain cortical membrane A1AR in absence of GT... 31780082
Adenosine receptor A1 IC50 = 3.14 nM 8.5 Displacement of [3H]DPCPX from rat brain cortical membrane A1AR in presence of 1... 31780082
Adenosine receptor A1 Ki = 55.3 nM 7.26 Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell ... 31780082
Adenosine receptor A3 Ki = 67.8 nM 7.17 Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cel... 31780082
Adenosine receptor A2a Ki = 77.7 nM 7.11 Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 c... 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 2
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2b 2
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine