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Compound Detail

CHEMBL2442081

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O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2442081
Phase Preclinical
Structure Type MOL
InChI Key OCKMJWOFMCSMEX-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
4
PK Parameters
15
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.07
ALogP
6
HBA
1
HBD
80.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N5O2S
MW 431.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.92

Activity Summary

IC50 8 meas. best 5.72
EC50 2 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.72 5.47 1900.0 3
Replicase polyprotein 1a
CHEMBL3927
 IC50 5.39 5.39 4100.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.34 5.34 4600.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.14 5.14 7200.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.11 5.11 7700.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.08 5.08 8400.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 4.7 4.625 19900.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 67.0 mL.min-1.kg-1 Rattus norvegicus
CL 20.0 mL.min-1.kg-1 Homo sapiens
Fu 0.106 - Rattus norvegicus
Fu 0.048 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of Tylonycteris bat coronavirus HKU4 N-terminal His6-tagged 3CLpro ex... 26190463
Replicase polyprotein 1a IC50 = 4100.0 nM 5.39 Inhibition of SARS coronavirus 3CLpro 24080461
Unchecked IC50 = 4100.0 nM 5.39 Inhibition of SARS-CoV-1 3CL protease expressed in Escherichia coli using HiyteF... 34347470
Cytochrome P450 3A4 IC50 = 4600.0 nM 5.34 Inhibition of CYP3A4 (unknown origin) 34347470
Unchecked IC50 = 4990.0 nM 5.3 Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli using HiyteF... 34347470
Cytochrome P450 2C9 IC50 = 7200.0 nM 5.14 Inhibition of CYP2C9 (unknown origin) 34347470
Cytochrome P450 1A2 IC50 = 7700.0 nM 5.11 Inhibition of CYP1A2 (unknown origin) 34347470
Cytochrome P450 2D6 IC50 = 8400.0 nM 5.08 Inhibition of CYP2D6 (unknown origin) 34347470
SARS-CoV-2 EC50 = 19900.0 nM 4.7 Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells exp... 34347470
SARS-CoV-2 EC50 = 28150.0 nM 4.55 Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells exp... 34347470

Literature References

PubMed DOI Target Context # Activities
26190463 10.1016/j.bmc.2015.06.039 Unchecked 3
24080461 10.1016/j.bmcl.2013.08.112 Hepatocyte 2
24080461 10.1016/j.bmcl.2013.08.112 Plasma 2
34347470 10.1021/acs.jmedchem.1c00598 Unchecked 2
34347470 10.1021/acs.jmedchem.1c00598 SARS-CoV-2 2
24080461 10.1016/j.bmcl.2013.08.112 Melatonin receptor type 1A 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
24080461 10.1016/j.bmcl.2013.08.112 Replicase polyprotein 1a 1
34347470 10.1021/acs.jmedchem.1c00598 Cytochrome P450 2D6 1
34347470 10.1021/acs.jmedchem.1c00598 Cytochrome P450 3A4 1
34347470 10.1021/acs.jmedchem.1c00598 Cytochrome P450 2C9 1
34347470 10.1021/acs.jmedchem.1c00598 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine