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Compound Detail

CHEMBL282787

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CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282787
Phase Preclinical
Structure Type MOL
InChI Key RHADMHOBZRGRTJ-OIFRRMEBSA-N
3
Targets
8
Activities
1
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

609.7
MW (Da)
3.07
ALogP
6
HBA
5
HBD
163.5
PSA (Ų)
0.17
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H39N5O5
MW 609.73
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -0.30

Activity Summary

IC50 8 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 8.85 8.8275 1.4 4
CCRF-CEM
CHEMBL382
 IC50 7.64 7.6167 23.0 3
MT2
CHEMBL614184
 IC50 7.28 7.28 52.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 100.0 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease IC50 = 1.4 nM 8.85 Inhibitory activity against HIV-1 protease -
Human immunodeficiency virus type 1 protease IC50 = 1.5 nM 8.82 Inhibitory activity against human immunodeficiency virus protease (HIVP) using p... -
Human immunodeficiency virus type 1 protease IC50 = 1.5 nM 8.82 Concentration required for in vitro inhibitory activity against HIV-1 protease -
Human immunodeficiency virus type 1 protease IC50 = 1.5 nM 8.82 Concentration required for in vitro inhibition of HIV-1 protease -
CCRF-CEM IC50 = 23.0 nM 7.64 Concentration required for in vitro antiviral activity against HIV-1 virus infec... -
CCRF-CEM IC50 = 23.0 nM 7.64 Concentration required for antiviral activity using infected CEM cells -
CCRF-CEM IC50 = 27.0 nM 7.57 Antiviral activity in HIV-infected CEM cells using whole cell assay -
MT2 IC50 = 52.0 nM 7.28 Concentration required for in vitro antiviral activity against HIV-1 virus infec... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00102-Y Human immunodeficiency virus type 1 protease 1
- 10.1016/0960-894X(95)00102-Y CCRF-CEM 1
- 10.1016/0960-894X(95)00102-Y Rattus norvegicus 1
- 10.1016/S0960-894X(01)80368-1 Human immunodeficiency virus type 1 protease 1
- 10.1016/S0960-894X(01)80368-1 CCRF-CEM 1
- 10.1016/S0960-894X(01)80368-1 MT2 1
- 10.1016/0960-894X(95)00101-X Human immunodeficiency virus type 1 protease 1
- 10.1016/0960-894X(95)00101-X CCRF-CEM 1
- 10.1016/S0960-894X(01)80367-X Human immunodeficiency virus type 1 protease 1
- 10.1016/S0960-894X(01)80367-X CCRF-CEM 1
- 10.1016/S0960-894X(01)80186-4 Human immunodeficiency virus type 1 protease 1
- 10.1016/S0960-894X(01)80186-4 CCRF-CEM 1
- 10.1016/S0960-894X(01)80186-4 MT2 1

Data from ChEMBL 36 via Core Engine