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Compound Detail

CHEMBL5195325

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CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(OC(F)(F)F)cc3)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5195325
Phase Preclinical
Structure Type MOL
InChI Key RBWMYPKAPIYTJQ-VMBFOHBNSA-N
3
Targets
19
Activities
2
Assay Types
5
PK Parameters
18
Publications
0
Known Names

Molecular Properties

511.5
MW (Da)
1.66
ALogP
6
HBA
2
HBD
114.0
PSA (Ų)
0.49
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28F3N3O6
MW 511.50
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 0.11

Activity Summary

EC50 10 meas. best 8.92
IC50 9 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV-2
CHEMBL4303835
 EC50 8.92 6.8789 1.2 9
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.85 7.7538 14.0 8
Replicase polyprotein 1a
CHEMBL3927
 IC50 7.82 7.82 15.2 1
Replicase polyprotein 1ab
CHEMBL4523582
 EC50 6.57 6.57 270.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 22.67 mL.min-1.kg-1 Rattus norvegicus
F 14.6 % Rattus norvegicus
F 78.0 % Rattus norvegicus
F 11.2 % Rattus norvegicus
T1/2 4.53 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV-2 EC50 = 1.2 nM 8.92 Antiviral activity against SARS-CoV-2 infected in human HPAEpiC cells assessed a... 37659195
SARS-CoV-2 EC50 = 1.2 nM 8.92 Antiviral activity against SARS-CoV-2 infected in human HPAEpiC cells assessed a... 36857133
Replicase polyprotein 1ab IC50 = 14.0 nM 7.85 Inhibition of recombinant SARS-CoV-2 3CLp using fluorogenic substrate by micropl... 38048696
Replicase polyprotein 1ab IC50 = 15.0 nM 7.82 Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) ... 37517202
Replicase polyprotein 1a IC50 = 15.2 nM 7.82 Inhibition of SARS-CoV MPro transfected in Escherichia coli BL21 (DE3) using Dab... 37659195
Replicase polyprotein 1ab IC50 = 15.0 nM 7.82 Inhibition of recombinant N-terminal SARS-CoV-2 Main protease expressed in Esche... 37244162
Replicase polyprotein 1ab IC50 = 15.2 nM 7.82 Inhibition of SARS-CoV-2 MPro 36857133
Replicase polyprotein 1ab IC50 = 15.2 nM 7.82 Inhibition of SARS-CoV-2 main protease by FRET analysis 36924946
Replicase polyprotein 1ab IC50 = 15.2 nM 7.82 Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay 34798775
Replicase polyprotein 1ab IC50 = 15.0 nM 7.82 Inhibition of SARS CoV-2 main protease 35688005
SARS-CoV-2 EC50 = 35.3 nM 7.45 Antiviral activity against SARS-CoV-2 infected in human Huh-7 cells assessed as ... 36857133
Replicase polyprotein 1ab IC50 = 55.0 nM 7.26 Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichi... 37561993
Replicase polyprotein 1ab EC50 = 270.0 nM 6.57 Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cell... 37561993
SARS-CoV-2 EC50 = 540.0 nM 6.27 Antiviral activity against SARS COV-2 35688005
SARS-CoV-2 EC50 = 860.0 nM 6.07 Antiviral activity against SARS CoV-2 strain 107 infected in African green monke... 37517202
SARS-CoV-2 EC50 = 860.0 nM 6.07 Antiviral activity against SARS-CoV-2 infected in african green monkey Vero E6 c... 37659195
SARS-CoV-2 EC50 = 860.0 nM 6.07 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 38048696
SARS-CoV-2 EC50 = 860.0 nM 6.07 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 36857133
SARS-CoV-2 EC50 = 860.0 nM 6.07 Antiviral activity against SARS CoV-2 strain 107 infected in African green monke... 34798775

Literature References

PubMed DOI Target Context # Activities
36857133 10.1021/acs.jmedchem.2c01229 SARS-CoV-2 3
37244162 10.1016/j.ejmech.2023.115491 ADMET 3
37659195 10.1016/j.ejmech.2023.115772 SARS-CoV-2 2
37561993 10.1021/acs.jmedchem.3c00221 Replicase polyprotein 1ab 2
37244162 10.1016/j.ejmech.2023.115491 Replicase polyprotein 1ab 1
37517202 10.1016/j.ejmech.2023.115657 SARS-CoV-2 1
37517202 10.1016/j.ejmech.2023.115657 Replicase polyprotein 1ab 1
37659195 10.1016/j.ejmech.2023.115772 Replicase polyprotein 1a 1
38048696 10.1016/j.ejmech.2023.115979 ADMET 1
38048696 10.1016/j.ejmech.2023.115979 Replicase polyprotein 1ab 1
38048696 10.1016/j.ejmech.2023.115979 SARS-CoV-2 1
35688005 10.1016/j.ejmech.2022.114508 Replicase polyprotein 1ab 1
36857133 10.1021/acs.jmedchem.2c01229 Replicase polyprotein 1ab 1
36924946 10.1016/j.bmcl.2023.129238 Replicase polyprotein 1ab 1
34798775 10.1021/acs.jmedchem.1c00409 ADMET 1
34798775 10.1021/acs.jmedchem.1c00409 SARS-CoV-2 1
34798775 10.1021/acs.jmedchem.1c00409 Replicase polyprotein 1ab 1
35688005 10.1016/j.ejmech.2022.114508 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine