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Compound Detail

CHEMBL2311740

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CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2311740
Phase Preclinical
Structure Type MOL
InChI Key JXGIYKRRPGCLFV-JOCHJYFZSA-N
3
Targets
7
Activities
3
Assay Types
4
PK Parameters
14
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
5.27
ALogP
4
HBA
1
HBD
75.4
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N3O3
MW 433.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.72

Activity Summary

IC50 4 meas. best 5.82
Ki 2 meas. best 5.8
EC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1a
CHEMBL3927
 IC50 5.82 5.82 1500.0 2
Replicase polyprotein 1a
CHEMBL3927
 Ki 5.8 5.8 1600.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 Ki 5.8 5.8 1600.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.6 5.28 2500.0 2
SARS-CoV
CHEMBL4303836
 EC50 4.89 4.89 12900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 69.0 mL.min-1.kg-1 Rattus norvegicus
CL 20.0 mL.min-1.kg-1 Homo sapiens
Fu 0.026 - Rattus norvegicus
Fu 0.033 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1a IC50 = 1500.0 nM 5.82 Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET a... 23231439
Replicase polyprotein 1a IC50 = 1500.0 nM 5.82 Inhibition of SARS-CoV MPro transfected in Escherichia coli BL21 (DE3) using Dab... 37659195
Replicase polyprotein 1a Ki = 1600.0 nM 5.8 Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET a... 23231439
Replicase polyprotein 1ab Ki = 1600.0 nM 5.8 Binding affinity to His-tagged SARS-CoV-2 Main protease BetaCoV/Wuhan/WIV04/2019... 37659195
Replicase polyprotein 1ab IC50 = 2500.0 nM 5.6 Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate mea... 37659195
Replicase polyprotein 1ab IC50 = 10960.0 nM 4.96 Inhibition of N-terminal full length SARS-CoV-2 Main protease using Thr-Ser-Ala-... 37244162
SARS-CoV EC50 = 12900.0 nM 4.89 Antiviral activity against SARS-CoV infected in african green monkey Vero E6 cel... 23231439

Literature References

PubMed DOI Target Context # Activities
23231439 10.1021/jm301580n Replicase polyprotein 1a 2
24080461 10.1016/j.bmcl.2013.08.112 Hepatocyte 2
24080461 10.1016/j.bmcl.2013.08.112 Plasma 2
37659195 10.1016/j.ejmech.2023.115772 Replicase polyprotein 1ab 2
23231439 10.1021/jm301580n No relevant target 1
23231439 10.1021/jm301580n Unchecked 1
23231439 10.1021/jm301580n SARS-CoV 1
24080461 10.1016/j.bmcl.2013.08.112 Cytochrome P450 3A4 1
24080461 10.1016/j.bmcl.2013.08.112 Cytochrome P450 2D6 1
24080461 10.1016/j.bmcl.2013.08.112 Cytochrome P450 2C9 1
24080461 10.1016/j.bmcl.2013.08.112 Cytochrome P450 1A2 1
37244162 10.1016/j.ejmech.2023.115491 Replicase polyprotein 1ab 1
37659195 10.1016/j.ejmech.2023.115772 Replicase polyprotein 1a 1
37659195 10.1016/j.ejmech.2023.115772 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine