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Compound Detail

CHEMBL4796938

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O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4796938
Phase Preclinical
Structure Type MOL
InChI Key HPKJGHVHQWJOOT-ZJOUEHCJSA-N
3
Targets
48
Activities
3
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
2.45
ALogP
4
HBA
4
HBD
120.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N4O4
MW 452.56
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.17

Activity Summary

EC50 25 meas. best 7.48
IC50 22 meas. best 7.85
Ki 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 Ki 8.1 8.1 8.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.85 7.2972 14.0 18
SARS-CoV-2
CHEMBL4303835
 EC50 7.48 6.3886 33.0 22
Unchecked
CHEMBL612545
 IC50 7.28 7.28 53.0 3
Replicase polyprotein 1ab
CHEMBL4523582
 EC50 6.58 6.3467 260.0 3
SARS-CoV-2
CHEMBL4303835
 IC50 6.28 6.28 530.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 17.4 mL.min-1.kg-1 Mus musculus
Cmax 5289.91 nM Mus musculus
F 87.8 % Mus musculus
F 87.8 % Mus musculus
T1/2 4.27 hr Mus musculus
T1/2 4.41 hr Mus musculus
T1/2 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab Ki = 8.0 nM 8.1 Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate ass... 36549112
Replicase polyprotein 1ab IC50 = 14.0 nM 7.85 Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of... 34271072
Replicase polyprotein 1ab IC50 = 18.0 nM 7.75 Covalent inhibition of SARS-CoV-2 main protease 38762916
Replicase polyprotein 1ab IC50 = 31.0 nM 7.51 Inhibition of recombinant SARS-CoV-2 Main protease expressed in Escherichia coli... 34271072
SARS-CoV-2 EC50 = 33.0 nM 7.48 Antiviral activity against SARS-CoV-2 Omicron assessed as reduction of viral gro... 37229831
Replicase polyprotein 1ab IC50 = 50.0 nM 7.3 Inhibition of recombinant SARS-CoV-2 Main protease expressed in Escherichia coli... 34355175
Replicase polyprotein 1ab IC50 = 50.0 nM 7.3 Inhibition of full length GST-tagged SARS-CoV-2 Main protease expressed in Esche... 37244162
Replicase polyprotein 1ab IC50 = 53.0 nM 7.28 Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using MCA-A... 35688005
Replicase polyprotein 1ab IC50 = 53.0 nM 7.28 Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay 34798775
Replicase polyprotein 1ab IC50 = 53.0 nM 7.28 Inhibition of SARS-CoV-2 MPro 36857133
Replicase polyprotein 1ab IC50 = 53.0 nM 7.28 Inhibition of SARS-CoV-2 MPro 37859715
Replicase polyprotein 1ab IC50 = 53.0 nM 7.28 Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichi... 37561993
Replicase polyprotein 1ab IC50 = 53.0 nM 7.28 Inhibition of recombinant SARS-CoV-2 Main protease expressed in Escherichia coli... 36169610
Unchecked IC50 = 53.0 nM 7.28 Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using MCA-A... 34570513
Unchecked IC50 = 53.0 nM 7.28 Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli using fluoro... 33872498
Replicase polyprotein 1ab IC50 = 53.0 nM 7.28 Inhibition of recombinant SARS CoV-2 main protease expressed in Escherichia coli... 34271072
Unchecked IC50 = 53.0 nM 7.28 Inhibition of SARS-CoV-2 3c-like protease expressed in Escherichia coli by FRET-... 32810751
Replicase polyprotein 1ab IC50 = 53.0 nM 7.28 Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay 38048696
Replicase polyprotein 1ab IC50 = 53.0 nM 7.28 Inhibition of recombinant SARS-CoV-2 full-length main protease expressed in Esch... 37517202
Replicase polyprotein 1ab IC50 = 53.0 nM 7.28 Inhibition of SARS-CoV-2 MPro expressed in Escherichia coli preincubated for 10 ... 37972434

Literature References

PubMed DOI Target Context # Activities
37229831 10.1016/j.ejmech.2023.115503 SARS-CoV-2 6
37244162 10.1016/j.ejmech.2023.115491 ADMET 5
34271072 10.1016/j.bmcl.2021.128263 Replicase polyprotein 1ab 3
36549112 10.1016/j.ejmech.2022.115021 Replicase polyprotein 1ab 2
33486200 10.1016/j.ejmech.2021.113157 Replicase polyprotein 1ab 2
37561993 10.1021/acs.jmedchem.3c00221 Replicase polyprotein 1ab 2
38048696 10.1016/j.ejmech.2023.115979 SARS-CoV-2 2
36475694 10.1021/acs.jmedchem.2c01716 SARS-CoV-2 1
33486200 10.1016/j.ejmech.2021.113157 ADMET 1
33486200 10.1016/j.ejmech.2021.113157 Vero C1008 1
36169610 10.1021/acs.jmedchem.2c01005 Replicase polyprotein 1ab 1
34355175 10.1039/D1MD00066G ADMET 1
34355175 10.1039/D1MD00066G SARS-CoV-2 1
34355175 10.1039/D1MD00066G Replicase polyprotein 1ab 1
35688005 10.1016/j.ejmech.2022.114508 SARS-CoV-2 1
35688005 10.1016/j.ejmech.2022.114508 Replicase polyprotein 1ab 1
37517202 10.1016/j.ejmech.2023.115657 SARS-CoV-2 1
34570513 10.1021/acs.jmedchem.1c00566 SARS-CoV-2 1
33872498 10.1021/acs.jmedchem.0c02258 SARS-CoV-2 1
33872498 10.1021/acs.jmedchem.0c02258 Unchecked 1

Data from ChEMBL 36 via Core Engine