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Compound Detail

CHEMBL495498

MB-05032
🧪 Phase II
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🧪 Phase II
CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495498
Name MB-05032
Phase Phase II
Structure Type MOL
InChI Key XJMYIJPPDSZOPN-UHFFFAOYSA-N

Known Names

Mb-05032 MB05032
2
Targets
10
Activities
2
Assay Types
6
PK Parameters
19
Publications
2
Known Names
1
Indications

Molecular Properties

302.3
MW (Da)
1.99
ALogP
5
HBA
3
HBD
109.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C11H15N2O4PS
MW 302.29
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.50

Indications

Diabetes Mellitus, Type 2

Activity Summary

IC50 9 meas. best 8.0
EC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fructose-1,6-bisphosphatase 1
CHEMBL3975
 IC50 8.0 7.72 10.0 8
Fructose-1,6-bisphosphatase 1
CHEMBL3975
 EC50 7.8 7.8 16.0 1
Unchecked
CHEMBL612545
 IC50 7.36 7.36 44.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.0 mL.min-1.kg-1 Rattus norvegicus
F 2.0 % Rattus norvegicus
F 4.0 % Rattus norvegicus
T1/2 0.7833 hr Homo sapiens
T1/2 0.65 hr Rattus norvegicus
Vd 0.18 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fructose-1,6-bisphosphatase 1 IC50 = 10.0 nM 8.0 Inhibition of human liver FBPase 19762234
Fructose-1,6-bisphosphatase 1 IC50 = 10.0 nM 8.0 Inhibition of human liver recombinant FBPase 20045638
Fructose-1,6-bisphosphatase 1 EC50 = 16.0 nM 7.8 Inhibition of human liver FBPase 19419876
Fructose-1,6-bisphosphatase 1 IC50 = 16.0 nM 7.8 Inhibition of human liver FBPase 1 20055427
Fructose-1,6-bisphosphatase 1 IC50 = 16.0 nM 7.8 Inhibition of human liver FBPase expressed in Escherichia coli 29055870
Fructose-1,6-bisphosphatase 1 IC50 = 25.0 nM 7.6 Inhibition of human liver FBP 21126019
Fructose-1,6-bisphosphatase 1 IC50 = 25.0 nM 7.6 Inhibition of FBPase (unknown origin) -
Fructose-1,6-bisphosphatase 1 IC50 = 25.0 nM 7.6 Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotome... 32820629
Fructose-1,6-bisphosphatase 1 IC50 = 44.0 nM 7.36 Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using F... 32820629
Unchecked IC50 = 44.0 nM 7.36 Inhibition of recombinant human FBP expressed in expressed Escherichia coli BL21... 35059131

Literature References

PubMed DOI Target Context # Activities
21126019 10.1021/jm101035x Rattus norvegicus 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
18570362 10.1021/jm8001235 Rattus norvegicus 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
32820629 10.1021/acs.jmedchem.0c00726 Fructose-1,6-bisphosphatase 1 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
21126019 10.1021/jm101035x Plasma 2
29055870 10.1016/j.ejmech.2017.09.029 Fructose-1,6-bisphosphatase 1 1
35059131 10.1021/acsmedchemlett.1c00613 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.1039/C0MD00269K Fructose-1,6-bisphosphatase 1 1
21126019 10.1021/jm101035x Fructose-1,6-bisphosphatase 1 1
20045638 10.1016/j.bmcl.2009.12.056 Fructose-1,6-bisphosphatase 1 1
19762234 10.1016/j.bmcl.2009.08.081 Fructose-1,6-bisphosphatase 1 1
20055427 10.1021/jm901420x Fructose-1,6-bisphosphatase 1 1
19419876 10.1016/j.bmc.2009.04.030 Fructose-1,6-bisphosphatase 1 1
18570362 10.1021/jm8001235 Fructose-1,6-bisphosphatase 1 1
18570362 10.1021/jm8001235 Hepatocyte 1

Data from ChEMBL 36 via Core Engine