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Compound Detail

CHEMBL3605602

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CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3605602
Phase Preclinical
Structure Type MOL
InChI Key AJXIAISTEXNTHM-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
4.41
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N5O2
MW 433.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.44

Activity Summary

IC50 10 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.42 4.9156 3800.0 9
Replicase polyprotein 1ab
CHEMBL5118
 IC50 5.21 5.21 6200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3800.0 nM 5.42 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Replicase polyprotein 1ab IC50 = 6200.0 nM 5.21 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 6200.0 nM 5.21 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... -
Unchecked IC50 = 8400.0 nM 5.08 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 11100.0 nM 4.96 Inhibition of Tylonycteris bat coronavirus HKU4 N-terminal His6-tagged 3CLpro ex... 26190463
Unchecked IC50 = 13700.0 nM 4.86 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 22300.0 nM 4.65 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 33100.0 nM 4.48 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 38000.0 nM 4.42 IC50 Determination: The inhibitor library was first screened for inhibition of e... -

Literature References

PubMed DOI Target Context # Activities
26190463 10.1016/j.bmc.2015.06.039 Unchecked 3

Data from ChEMBL 36 via Core Engine