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Compound Detail

CHEMBL5089978

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CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089978
Phase Preclinical
Structure Type MOL
InChI Key MUNFBYOTGGMQOS-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.94
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N5O2
MW 459.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.35

Activity Summary

IC50 11 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.3 5.5278 500.0 9
Replicase polyprotein 1ab
CHEMBL5118
 IC50 5.64 5.64 2300.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 500.0 nM 6.3 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 1700.0 nM 5.77 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Replicase polyprotein 1ab IC50 = 2300.0 nM 5.64 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 2400.0 nM 5.62 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 3300.0 nM 5.48 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 3600.0 nM 5.44 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 4100.0 nM 5.39 Inhibition of SARS-CoV-2 3CL protease using DABCYL-KTSAVLQ-SGFRKME-EDANS as subs... 34995923
Replicase polyprotein 1ab IC50 = 4100.0 nM 5.39 Inhibition of N-terminal GST-tagged SARS-CoV-2 Main protease expressed in Escher... 37244162
Unchecked IC50 = 5000.0 nM 5.3 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 5100.0 nM 5.29 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 7000.0 nM 5.16 IC50 Determination: The inhibitor library was first screened for inhibition of e... -

Literature References

PubMed DOI Target Context # Activities
34995923 10.1016/j.ejmech.2021.114046 Unchecked 2
37244162 10.1016/j.ejmech.2023.115491 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine