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Compound Detail

CHEMBL4797325

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O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(F)cc2F)s1)c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797325
Phase Preclinical
Structure Type MOL
InChI Key RVXUCDYZOPPLSL-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
5.16
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.46
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 C21H12F2N2O3S
MW 410.40
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.07

Activity Summary

Ki 5 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 8.18 8.18 6.7 1
Adenosine receptor A2a
CHEMBL302
 Ki 7.13 7.13 73.3 1
Adenosine receptor A3
CHEMBL256
 Ki 6.91 6.91 124.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.88 6.88 132.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.75 6.75 178.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 6.69 nM 8.18 Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membrane... 31780082
Adenosine receptor A2a Ki = 73.3 nM 7.13 Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membr... 31780082
Adenosine receptor A3 Ki = 124.0 nM 6.91 Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cel... 31780082
Adenosine receptor A2a Ki = 132.0 nM 6.88 Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 c... 31780082
Adenosine receptor A1 Ki = 178.0 nM 6.75 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 A2b 3
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A1 2
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2a 2
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A3 2

Data from ChEMBL 36 via Core Engine