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Compound Detail

CHEMBL4777223

PF-00835231
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COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777223
Name PF-00835231
Phase Preclinical
Structure Type MOL
InChI Key QDIMHKWNHMVDJB-WBAXXEDZSA-N

Known Names

Pf-00835231 PF-835231
9
Targets
42
Activities
3
Assay Types
14
PK Parameters
20
Publications
2
Known Names

Molecular Properties

472.5
MW (Da)
0.89
ALogP
6
HBA
5
HBD
149.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Single Enantiomer

Extended Properties

Molecular Formula C24H32N4O6
MW 472.54
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.26

Activity Summary

EC50 20 meas. best 8.05
IC50 16 meas. best 9.57
Ki 6 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 Ki 10.0 9.665 0.1 4
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 9.57 8.2433 0.3 6
Unchecked
CHEMBL612545
 IC50 9.57 8.1567 0.3 6
Unchecked
CHEMBL612545
 Ki 9.57 9.57 0.3 1
Replicase polyprotein 1ab
CHEMBL5118
 IC50 8.4 8.4 4.0 1
Replicase polyprotein 1ab
CHEMBL5118
 Ki 8.31 8.31 4.9 1
Human coronavirus 229E
CHEMBL613837
 EC50 8.05 7.55 9.0 2
SARS-CoV-2
CHEMBL4303835
 EC50 7.66 6.2592 21.7 12
Procathepsin L
CHEMBL3837
 IC50 6.84 6.84 146.0 1
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 EC50 6.16 6.16 700.0 1
Unchecked
CHEMBL612545
 EC50 6.03 6.03 929.0 1
SARS-CoV
CHEMBL4303836
 EC50 5.96 5.5225 1100.0 4
Cathepsin B
CHEMBL4072
 IC50 5.89 5.89 1300.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1200.0 ng.hr.mL-1 Rattus norvegicus
AUC 3800.0 ng.hr.mL-1 Canis lupus familiaris
AUC 3800.0 ng.hr.mL-1 Macaca mulatta
CL 28.6 mL.min-1.kg-1 Rattus norvegicus
CL 10.5 mL.min-1.kg-1 Canis lupus familiaris
CL 20.6 mL.min-1.kg-1 Macaca mulatta
CL 13.9 mL.min-1.g-1 Homo sapiens
CL 86.4 mL.min-1.kg-1 Mus musculus
F 10.0 % Mus musculus
F 2.0 % Rattus norvegicus
T1/2 1.3 hr Canis lupus familiaris
T1/2 1.783 hr Homo sapiens
T1/2 0.01667 hr Rattus norvegicus
T1/2 0.02667 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab Ki = 0.1 nM 10.0 Inhibition of SARS-CoV-2 MPro assessed as inhibition constant by FRET assay 37859715
Replicase polyprotein 1ab Ki = 0.27 nM 9.57 Binding affinity to SARS-CoV-2 MPro assessed as inhibition constant 37329713
Replicase polyprotein 1ab Ki = 0.27 nM 9.57 Binding affinity to SARS-CoV-2 MPro assessed as inhibition constant 36857133
Unchecked Ki = 0.27 nM 9.57 Inhibition of SARS-CoV-2 3CL protease 34995923
Unchecked IC50 = 0.27 nM 9.57 Inhibition of SARS-CoV-2 3CL protease using DABCYLKTSAVLQ-SGFRKME-EDANS as pepti... 33054210
Replicase polyprotein 1ab IC50 = 0.27 nM 9.57 Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using Dabcy... 36475694
Replicase polyprotein 1ab Ki = 0.3 nM 9.52 Inhibition of SARS-CoV-2 3CLpro using ESATLQSGLRKAK-NH2 as substrate incubated f... 38365209
Replicase polyprotein 1ab IC50 = 1.7 nM 8.77 Inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia... 36229406
Unchecked IC50 = 4.0 nM 8.4 Reversible inhibition of SARS coronavirus Urbani 3CL protease(9985 to 10902) usi... 33054210
Unchecked IC50 = 4.0 nM 8.4 Inhibition of Human coronavirus 229E protease 33054210
Unchecked IC50 = 4.0 nM 8.4 Inhibition of SARS coronavirus 1 3CL protease expressed in Escherichia coli meas... 34271072
Replicase polyprotein 1ab IC50 = 4.0 nM 8.4 Inhibition of SARS-CoV-1 MPro 36857133
Unchecked IC50 = 4.0 nM 8.4 Inhibition of HCoV-229E MPro 36857133
Replicase polyprotein 1ab Ki = 4.94 nM 8.31 Binding affinity to SARS-CoV-1 MPro assessed as inhibition constant 36857133
Replicase polyprotein 1ab IC50 = 5.0 nM 8.3 Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fl... 36107752
Replicase polyprotein 1ab IC50 = 8.0 nM 8.1 Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of... 34271072
Human coronavirus 229E EC50 = 9.0 nM 8.05 Antiviral activity against Human coronavirus 229E infected in human MRC5 cells a... 33054210
Replicase polyprotein 1ab IC50 = 18.9 nM 7.72 Inhibition of SARS-CoV-2 3CL protease by FRET assay 34778773
SARS-CoV-2 EC50 = 21.7 nM 7.66 Antiviral activity against SARS-CoV-2 variant Omicron BA.2 infected in African g... 37229831
Human coronavirus 229E EC50 = 90.0 nM 7.05 Antiviral activity against HCoV-229E infected in human MRC5 cells assessed as re... 36857133

Literature References

PubMed DOI Target Context # Activities
33054210 10.1021/acs.jmedchem.0c01063 ADMET 14
33054210 10.1021/acs.jmedchem.0c01063 Unchecked 12
36229406 10.1021/acs.jmedchem.2c01081 SARS-CoV-2 7
38335279 10.1021/acs.jmedchem.3c01938 ADMET 4
36857133 10.1021/acs.jmedchem.2c01229 Replicase polyprotein 1ab 3
33054210 10.1021/acs.jmedchem.0c01063 No relevant target 3
36229406 10.1021/acs.jmedchem.2c01081 Replicase polyprotein 1ab 2
33054210 10.1021/acs.jmedchem.0c01063 SARS-CoV 2
38335279 10.1021/acs.jmedchem.3c01938 SARS-CoV-2 2
33054210 10.1021/acs.jmedchem.0c01063 MRC5 2
36857133 10.1021/acs.jmedchem.2c01229 SARS-CoV-2 2
33054210 10.1021/acs.jmedchem.0c01063 Human coronavirus 229E 2
33054210 10.1021/acs.jmedchem.0c01063 Human immunodeficiency virus type 1 protease 2
33054210 10.1021/acs.jmedchem.0c01063 Caspase-2 2
33054210 10.1021/acs.jmedchem.0c01063 Prothrombin 2
33054210 10.1021/acs.jmedchem.0c01063 Neutrophil elastase 2
33054210 10.1021/acs.jmedchem.0c01063 Cathepsin D 2
33054210 10.1021/acs.jmedchem.0c01063 Cathepsin B 2
33054210 10.1021/acs.jmedchem.0c01063 rhinovirus A16 1
37633203 10.1016/j.ejmech.2023.115720 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine