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Compound Detail

CHEMBL5202967

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N#Cc1ccc(Nc2cnccc2SCc2ccccc2C(=O)[O-])c2ccccc12.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5202967
Phase Preclinical
Structure Type MOL
InChI Key VFQCYGPPRZHSKX-UHFFFAOYSA-M
Parent Compound CHEMBL5222644
Active Moiety CHEMBL5222644
5
Targets
13
Activities
1
Assay Types
11
PK Parameters
19
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
5.84
ALogP
5
HBA
2
HBD
86.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H16N3NaO2S
MW 433.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.27

Activity Summary

IC50 13 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 22 member 12
CHEMBL6120
 IC50 6.62 6.62 240.0 1
Unchecked
CHEMBL612545
 IC50 6.51 5.9729 310.0 7
Solute carrier family 2, facilitated glucose transporter member 9
CHEMBL2052034
 IC50 5.03 5.03 9370.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 4.57 4.57 26740.0 1
Solute carrier family 22 member 6
CHEMBL1641347
 IC50 4.49 4.49 32140.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5656.03 ng.hr.mL-1 Rattus norvegicus
AUC 18535.9 ng.hr.mL-1 Rattus norvegicus
Cmax 26950.84 nM Rattus norvegicus
Cmax 18588.54 nM Rattus norvegicus
F 30.13 % Rattus norvegicus
MRT 3.17 hr Rattus norvegicus
MRT 4.8 hr Rattus norvegicus
T1/2 5.14 hr Rattus norvegicus
T1/2 4.19 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus
Tmax 0.17 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier family 22 member 12 IC50 = 240.0 nM 6.62 Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in ... 34998055
Unchecked IC50 = 310.0 nM 6.51 Inhibition of URAT1 I481M mutant (unknown origin)-mediated 14C-uric acid uptake ... 34998055
Unchecked IC50 = 310.0 nM 6.51 Inhibition of URAT1 F241Y mutant (unknown origin)-mediated 14C-uric acid uptake ... 34998055
Unchecked IC50 = 780.0 nM 6.11 Inhibition of URAT1 F358Y mutant (unknown origin)-mediated 14C-uric acid uptake ... 34998055
Unchecked IC50 = 1570.0 nM 5.8 Inhibition of URAT1 F365Y mutant (unknown origin)-mediated 14C-uric acid uptake ... 34998055
Unchecked IC50 = 1890.0 nM 5.72 Inhibition of URAT1 R487K mutant (unknown origin)-mediated 14C-uric acid uptake ... 34998055
Unchecked IC50 = 2170.0 nM 5.66 Inhibition of URAT1 R477K mutant (unknown origin)-mediated 14C-uric acid uptake ... 34998055
Unchecked IC50 = 3140.0 nM 5.5 Inhibition of URAT1 S35N mutant (unknown origin)-mediated 14C-uric acid uptake e... 34998055
Solute carrier family 2, facilitated glucose transporter member 9 IC50 = 9370.0 nM 5.03 Inhibition of GLUT9 (unknown origin) expressed in HEK293T cells assessed as inhi... 34998055
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 26740.0 nM 4.57 Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells membrane vesicles... 34998055
Solute carrier family 22 member 6 IC50 = 32140.0 nM 4.49 Inhibition of OAT1 (unknown origin) expressed in HEK293 cells assessed as inhibi... 34998055

Literature References

PubMed DOI Target Context # Activities
34998055 10.1016/j.ejmech.2021.114092 ADMET 13
34998055 10.1016/j.ejmech.2021.114092 Unchecked 7
34998055 10.1016/j.ejmech.2021.114092 Mus musculus 2
34998055 10.1016/j.ejmech.2021.114092 Solute carrier family 2, facilitated glucose transporter member 9 2
34998055 10.1016/j.ejmech.2021.114092 HK-2 2
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5724796 Peregrin 1
- 10.6019/CHEMBL5724796 Fibroblast growth factor receptor 2 1
- 10.6019/CHEMBL5724796 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
34998055 10.1016/j.ejmech.2021.114092 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34998055 10.1016/j.ejmech.2021.114092 Broad substrate specificity ATP-binding cassette transporter ABCG2 1
34998055 10.1016/j.ejmech.2021.114092 Solute carrier family 22 member 12 1
34998055 10.1016/j.ejmech.2021.114092 Solute carrier family 22 member 6 1

Data from ChEMBL 36 via Core Engine