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Compound Detail

CHEMBL49002

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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](C[S+]([O-])c1ccc2ccccc2c1)NS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49002
Phase Preclinical
Structure Type MOL
InChI Key HSGWMHCBWWNMPP-SRYSGFPJSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

725.0
MW (Da)
3.75
ALogP
7
HBA
4
HBD
150.9
PSA (Ų)
0.20
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H52N4O6S2
MW 724.99
Aromatic Rings 3
Heavy Atoms 50
NP-Likeness -0.01

Activity Summary

IC50 7 meas. best 9.4
Ki 1 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 9.92 9.92 0.1 1
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 9.4 9.4 0.4 1
CCRF-CEM
CHEMBL382
 IC50 8.42 8.42 3.8 1
MT2
CHEMBL614184
 IC50 8.02 8.02 9.5 1
Human immunodeficiency virus
CHEMBL613758
 IC50 7.82 7.82 15.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.5 7.21 32.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease Ki = 0.12 nM 9.92 Inhibitory activity against HIV-1 protease 12699395
Human immunodeficiency virus type 1 protease IC50 = 0.4 nM 9.4 Inhibitory activity against HIV-1 protease -
CCRF-CEM IC50 = 3.8 nM 8.42 Antiviral activity to inhibit viral replication of HIV-1 infected CEM cells -
MT2 IC50 = 9.5 nM 8.02 Anti-HIV activity based on inhibition of HIV-1 induced cytopathogenicity in MT-2... 12699395
Human immunodeficiency virus IC50 = 15.0 nM 7.82 Inhibitory activity against wild type strain,HIV104pre. 12699395
Human immunodeficiency virus 1 IC50 = 32.0 nM 7.5 Anti-HIV activity against multidrug resistant HIV MM strain by inhibition of HIV... 12699395
Human immunodeficiency virus 1 IC50 = 34.0 nM 7.47 Anti-HIV activity against multidrug resistant HIV TM strain by inhibition of HIV... 12699395
Human immunodeficiency virus 1 IC50 = 220.0 nM 6.66 Anti-HIV activity against multidrug resistant HIV JSL strain by inhibition of HI... 12699395

Literature References

PubMed DOI Target Context # Activities
12699395 10.1021/jm020537i Human immunodeficiency virus 1 3
- 10.1016/0960-894X(95)00508-Q CCRF-CEM 2
12699395 10.1021/jm020537i MT2 2
- 10.1016/0960-894X(95)00508-Q Human immunodeficiency virus type 1 protease 1
12699395 10.1021/jm020537i Unchecked 1
12699395 10.1021/jm020537i Human immunodeficiency virus type 1 protease 1
12699395 10.1021/jm020537i Human immunodeficiency virus 1

Data from ChEMBL 36 via Core Engine