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Compound Detail

CHEMBL5075209

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CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075209
Phase Preclinical
Structure Type MOL
InChI Key NLVRHQFXQFSBQK-XWGVYQGASA-N
5
Targets
33
Activities
2
Assay Types
18
PK Parameters
20
Publications
0
Known Names

Molecular Properties

593.7
MW (Da)
2.43
ALogP
8
HBA
4
HBD
164.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H39N5O7
MW 593.68
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness -0.45

Activity Summary

IC50 20 meas. best 6.92
EC50 13 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV-2
CHEMBL4303835
 EC50 7.77 5.783 17.1 10
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.92 6.2125 120.0 12
Unchecked
CHEMBL612545
 IC50 6.24 6.165 580.0 6
Replicase polyprotein 1ab
CHEMBL5118
 IC50 6.05 6.05 900.0 2
SARS-CoV
CHEMBL4303836
 EC50 5.76 5.76 1750.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 2896.63 ng.hr.mL-1 Mus musculus
AUC 5162.2 ng.hr.mL-1 Mus musculus
AUC 1042340.0 ng.hr.mL-1 Mus musculus
AUC 1061.49 ng.hr.mL-1 Mus musculus
Cmax 398.36 nM Mus musculus
Cmax 3924.67 nM Mus musculus
Cmax 730225.04 nM Mus musculus
Cmax 261748.0 ng/g Mus musculus
Cmax 601.33 nM Mus musculus
Cmax 212.24 nM Mus musculus
F 17.0 % Mus musculus
MRT 2.57 hr Mus musculus
MRT 2.7 hr Mus musculus
T1/2 1.3 hr Mus musculus
T1/2 2.0 hr Mus musculus
T1/2 1.8 hr Mus musculus
Tmax 0.33 hr Mus musculus
Tmax 2.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV-2 EC50 = 17.1 nM 7.77 Antiviral activity against SARS-CoV-2 variant Omicron BA.2 infected in African g... 37229831
Replicase polyprotein 1ab IC50 = 120.0 nM 6.92 Inhibition of recombinant SARS-COV2 main protease using DabcylKTSAVLQISGFRKM-E(E... 36179320
Unchecked IC50 = 580.0 nM 6.24 Inhibition of MERS-CoV MPro 36857133
Unchecked IC50 = 580.0 nM 6.24 Inhibition of MERS CoV 3CL protease expressed in Escherichia coli BL21-Gold DE3 ... 33186044
Unchecked IC50 = 580.0 nM 6.24 Inhibition of MERS-CoV Main protease 33764065
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of SARS-CoV-2 main protease using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 a... 37517202
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of SARS-CoV-2 Main protease by FRET assay 37244162
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as su... 36924946
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of SARS-CoV-2 3CL protease 36760740
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of SARS CoV-2 Main protease using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 p... 34798775
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of recombinant SARS-COV2 main protease 33486200
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of SARS-CoV-2 Main protease transfected in Escherichia coli BL21-Gold... 36169610
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of recombinant SARS-CoV-2 Main protease 33764065
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of C-terminal 6-His-tagged recombinant SARS CoV-2 3CL protease expres... 33186044
Unchecked IC50 = 670.0 nM 6.17 Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 DE3 usi... 33872498
SARS-CoV-2 EC50 = 840.0 nM 6.08 Antiviral activity against SARS-CoV-2-alphaB.1.1.7 infected in human A549 cells ... 36179320
Replicase polyprotein 1ab IC50 = 900.0 nM 6.05 Inhibition of SARS-CoV-1 MPro 37244162
Replicase polyprotein 1ab IC50 = 900.0 nM 6.05 Inhibition of SARS-CoV-2 MPro 36857133
Replicase polyprotein 1ab IC50 = 900.0 nM 6.05 Inhibition of SARS-CoV-1 MPro 36857133
Unchecked IC50 = 900.0 nM 6.05 Inhibition of SARS CoV Main protease using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 pep... 34798775

Literature References

PubMed DOI Target Context # Activities
36179320 10.1021/acs.jmedchem.2c01131 ADMET 20
36179320 10.1021/acs.jmedchem.2c01131 SARS-CoV-2 4
34798775 10.1021/acs.jmedchem.1c00409 ADMET 3
36857133 10.1021/acs.jmedchem.2c01229 Replicase polyprotein 1ab 2
37244162 10.1016/j.ejmech.2023.115491 Replicase polyprotein 1ab 2
33186044 10.1021/acs.jmedchem.0c01140 Replicase polyprotein 1ab 2
33186044 10.1021/acs.jmedchem.0c01140 ADMET 2
33764065 10.1021/acs.jmedchem.0c01808 Unchecked 2
33186044 10.1021/acs.jmedchem.0c01140 Unchecked 1
34798775 10.1021/acs.jmedchem.1c00409 Unchecked 1
33486200 10.1016/j.ejmech.2021.113157 Replicase polyprotein 1ab 1
36169610 10.1021/acs.jmedchem.2c01005 Replicase polyprotein 1ab 1
33764065 10.1021/acs.jmedchem.0c01808 SARS-CoV 1
33764065 10.1021/acs.jmedchem.0c01808 Replicase polyprotein 1ab 1
33872498 10.1021/acs.jmedchem.0c02258 Unchecked 1
37517202 10.1016/j.ejmech.2023.115657 SARS-CoV-2 1
36179320 10.1021/acs.jmedchem.2c01131 Unchecked 1
36179320 10.1021/acs.jmedchem.2c01131 Vero C1008 1
36179320 10.1021/acs.jmedchem.2c01131 A549 1
36179320 10.1021/acs.jmedchem.2c01131 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine