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Compound Detail

CHEMBL3350201

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CC(C)(C)NC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3350201
Phase Preclinical
Structure Type MOL
InChI Key QWAXKHKRTORLEM-RAJLFYKPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

670.9
MW (Da)
3.09
ALogP
7
HBA
5
HBD
166.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C38H50N6O5
MW 670.86
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -0.04

Activity Summary

IC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C8166
CHEMBL614533
 IC50 8.7 8.7 2.0 1
JM1
CHEMBL614589
 IC50 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C8166 IC50 = 2.0 nM 8.7 Antiviral activity in HIV-1RF infected C8166 cells 1875332
JM1 IC50 = 2.5 nM 8.6 Antiviral activity in HIV-1GB8 infected JM cells 1875332

Literature References

PubMed DOI Target Context # Activities
1875332 10.1021/jm00112a001 Human immunodeficiency virus type 1 protease 2
1875332 10.1021/jm00112a001 Human rhinovirus A protease 1
1875332 10.1021/jm00112a001 C8166 1
1875332 10.1021/jm00112a001 JM1 1

Data from ChEMBL 36 via Core Engine