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Compound Detail

CHEMBL304087

MERIMEPODIB
🧪 Phase II
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🧪 Phase II
COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304087
Name MERIMEPODIB
Phase Phase II
Structure Type MOL
InChI Key JBPUGFODGPKTDW-SFHVURJKSA-N

Known Names

Merimepodib VI-21,497 VI-21497 VX-497
6
Targets
10
Activities
2
Assay Types
2
PK Parameters
19
Publications
4
Known Names
1
Indications
1
Mechanisms

Molecular Properties

452.5
MW (Da)
4.01
ALogP
7
HBA
3
HBD
124.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -imepodib
USAN Year 2002

Extended Properties

Molecular Formula C23H24N4O6
MW 452.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.73

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Inosine-5'-monophosphate dehydrogenase 1 inhibitor INHIBITOR Inosine-5'-monophosphate dehydrogenase 1 ✓ ✓

Indications

Severe Acute Respiratory Syndrome

Activity Summary

IC50 9 meas. best 8.15
EC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase (IMPDH)
CHEMBL2111369
 IC50 8.15 8.15 7.0 1
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 IC50 8.0 7.9867 10.0 3
ADMET
CHEMBL612558
 IC50 6.77 6.77 170.0 1
CCRF-CEM
CHEMBL382
 IC50 6.37 6.33 430.0 3
Unchecked
CHEMBL612545
 EC50 6.22 6.22 600.0 1
Dengue virus
CHEMBL613757
 IC50 5.1 5.1 8000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 120.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase (IMPDH) IC50 = 7.0 nM 8.15 Inhibition of inositol-5-monophosphate dehydrogenase (IMPDH); range 7-8 nM 11462969
Inosine-5'-monophosphate dehydrogenase 2 IC50 = 10.0 nM 8.0 Inhibition of human inosine-5'-monophosphate dehydrogenase 2 12014950
Inosine-5'-monophosphate dehydrogenase 2 IC50 = 10.0 nM 8.0 Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II 12565969
Inosine-5'-monophosphate dehydrogenase 2 IC50 = 11.0 nM 7.96 Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMP... 14505670
ADMET IC50 = 170.0 nM 6.77 Inhibitory activity against proliferation of peripheral blood mononuclear cells 12565969
CCRF-CEM IC50 = 430.0 nM 6.37 In vitro secondary T-cell (CEM) proliferation assay 12014950
CCRF-CEM IC50 = 490.0 nM 6.31 Inhibitory activity against proliferation of CEM cell line 12565969
CCRF-CEM IC50 = 490.0 nM 6.31 Inhibition of CEM (human leukemia) cell proliferation. 14505670
Unchecked EC50 = 600.0 nM 6.22 Inhibition of IMPDH in Zika virus MR766 infected in human HuH7 cells assessed as... 31549836
Dengue virus IC50 = 8000.0 nM 5.1 Antiviral activity against Dengue virus 19739651

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 ADMET 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
31549836 10.1021/acs.jmedchem.9b00775 Unchecked 2
- 10.6019/CHEMBL3301361 No relevant target 2
14505670 10.1016/s0960-894x(03)00757-1 Inosine-5'-monophosphate dehydrogenase 2 1
14505670 10.1016/s0960-894x(03)00757-1 CCRF-CEM 1
19739651 10.1021/jm900652e Dengue virus 1
11462969 10.1021/jm0000214 Inosine-5'-monophosphate dehydrogenase (IMPDH) 1
12565969 10.1016/s0960-894x(02)00945-9 ADMET 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
32353859 10.1038/s41586-020-2286-9 SARS-CoV-2 1
12565969 10.1016/s0960-894x(02)00945-9 CCRF-CEM 1
31549836 10.1021/acs.jmedchem.9b00775 Huh-7 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
12565969 10.1016/s0960-894x(02)00945-9 Inosine-5'-monophosphate dehydrogenase 2 1
12014950 10.1021/jm0105777 CCRF-CEM 1
12014950 10.1021/jm0105777 Inosine-5'-monophosphate dehydrogenase 2 1

Data from ChEMBL 36 via Core Engine