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Compound Detail

CHEMBL2311694

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CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2311694
Phase Preclinical
Structure Type MOL
InChI Key JXGIYKRRPGCLFV-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
4
PK Parameters
15
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
5.27
ALogP
4
HBA
1
HBD
75.4
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N3O3
MW 433.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.72

Activity Summary

IC50 10 meas. best 5.85
Ki 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 Ki 7.16 7.16 70.0 1
Unchecked
CHEMBL612545
 IC50 5.85 5.2733 1400.0 3
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.82 5.2625 1500.0 4
Cytochrome P450 3A4
CHEMBL340
 IC50 5.77 5.77 1700.0 1
Replicase polyprotein 1a
CHEMBL3927
 IC50 5.32 5.32 4800.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.04 5.04 9100.0 1

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 0.033 - Homo sapiens
Fu 0.026 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab Ki = 70.0 nM 7.16 Non-covalent inhibition to SARS-CoV-2 -Mpro assessed as inhibition constant by n... 33891389
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of SARS-CoV-2 3CL protease using DABCYL-KTSAVLQ-SGFRKME-EDANS as subs... 34995923
Replicase polyprotein 1ab IC50 = 1500.0 nM 5.82 Inhibition of SARS-CoV-2 3CL protease 26878082
Cytochrome P450 3A4 IC50 = 1700.0 nM 5.77 Inhibition of CYP3A4 (unknown origin) 26878082
Replicase polyprotein 1a IC50 = 4800.0 nM 5.32 Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET a... 23231439
Replicase polyprotein 1ab IC50 = 4890.0 nM 5.31 Inhibition of SARS-CoV-2 3CL protease using (E-EDANS)RELNGGAPI(K-DABCYL)S EDANS ... 26878082
Cytochrome P450 2C9 IC50 = 9100.0 nM 5.04 Inhibition of CYP2C9 (unknown origin) 26878082
Unchecked IC50 = 9500.0 nM 5.02 Inhibition of Tylonycteris bat coronavirus HKU4 N-terminal His6-tagged 3CLpro ex... 26190463
Replicase polyprotein 1ab IC50 = 10960.0 nM 4.96 Inhibition of SARS-CoV-2 main protease incubated for 30 mins by FRET based assay 36475694
Replicase polyprotein 1ab IC50 = 10960.0 nM 4.96 Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET sub... 33891389
Unchecked IC50 = 11230.0 nM 4.95 Non-covalent inhibition of SARS-Cov -Mpro incubated for 30 mins using FRET subst... 33891389

Literature References

PubMed DOI Target Context # Activities
33891389 10.1021/acs.jmedchem.1c00509 Unchecked 7
26878082 10.1021/acs.jmedchem.5b01461 ADMET 4
26190463 10.1016/j.bmc.2015.06.039 Unchecked 3
33891389 10.1021/acs.jmedchem.1c00509 Replicase polyprotein 1ab 3
34995923 10.1016/j.ejmech.2021.114046 Unchecked 2
26878082 10.1021/acs.jmedchem.5b01461 Replicase polyprotein 1ab 2
23231439 10.1021/jm301580n Replicase polyprotein 1a 1
36475694 10.1021/acs.jmedchem.2c01716 SARS-CoV-2 1
36475694 10.1021/acs.jmedchem.2c01716 Replicase polyprotein 1ab 1
33891389 10.1021/acs.jmedchem.1c00509 Vero C1008 1
33891389 10.1021/acs.jmedchem.1c00509 SARS-CoV-2 1
26878082 10.1021/acs.jmedchem.5b01461 Cytochrome P450 2D6 1
26878082 10.1021/acs.jmedchem.5b01461 Cytochrome P450 3A4 1
26878082 10.1021/acs.jmedchem.5b01461 Cytochrome P450 2C9 1
26878082 10.1021/acs.jmedchem.5b01461 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine