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Compound Detail

CHEMBL15705

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CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL15705
Phase Preclinical
Structure Type MOL
InChI Key WJSVMBNINJAEAH-OBOZPERJSA-N
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

671.7
MW (Da)
5.76
ALogP
6
HBA
3
HBD
122.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H39F2N3O6
MW 671.74
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -0.48

Activity Summary

EC50 12 meas. best 7.25
Ki 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 8.3 8.3 5.0 2
H9
CHEMBL614806
 EC50 7.25 6.7233 56.0 3
C8166
CHEMBL614533
 EC50 7.0 6.73 100.0 2
JM1
CHEMBL614589
 EC50 6.85 6.85 140.0 1
MT2
CHEMBL614184
 EC50 6.64 6.53 230.0 2
MT4
CHEMBL388
 EC50 6.52 6.52 300.0 1
Homo sapiens
CHEMBL372
 EC50 6.25 6.25 560.0 1
CCRF-CEM
CHEMBL382
 EC50 6.2 6.17 630.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease Ki = 5.0 nM 8.3 Inhibitory activity against HIV-1 protease -
Human immunodeficiency virus type 1 protease Ki = 5.0 nM 8.3 Compound was tested for inactivation of purified HIV-1 protease in vitro -
H9 EC50 = 56.0 nM 7.25 Effective dose that inhibits cellular growth of H9 cells infected with HIV-1 RF ... -
C8166 EC50 = 100.0 nM 7.0 Effective dose that inhibits cellular growth of C8166 cells infected with HIV-1 ... -
JM1 EC50 = 140.0 nM 6.85 Effective dose that inhibits cellular growth of JM cells infected with HIV-1 GB8... -
MT2 EC50 = 230.0 nM 6.64 Effective dose that inhibits cellular growth of MT2 cells infected with HIV-1 10... -
H9 EC50 = 290.0 nM 6.54 Effective dose that inhibits cellular growth of H9 cells infected with HIV-1 III... -
MT4 EC50 = 300.0 nM 6.52 Effective dose that inhibits cellular growth of MT-4 cells infected with HIV-1 R... -
C8166 EC50 = 350.0 nM 6.46 Effective dose that inhibits cellular growth of C8166 cells infected with HIV-2 ... -
MT2 EC50 = 380.0 nM 6.42 Effective dose that inhibits cellular growth of MT2 cells infected with HIV-1 10... -
H9 EC50 = 420.0 nM 6.38 Effective dose that inhibits cellular growth of H9 cells infected with HIV-1 U45... -
Homo sapiens EC50 = 560.0 nM 6.25 Effective dose that inhibits cellular growth of PBMCs cells infected with HIV-1 ... -
CCRF-CEM EC50 = 630.0 nM 6.2 Effective dose that inhibits cellular growth of C8166 cells infected with SIV ma... -
CCRF-CEM EC50 = 720.0 nM 6.14 Effective dose that inhibits cellular growth of CEM cells infected with HIV-1 II... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80332-2 Human immunodeficiency virus type 1 protease 3
- 10.1016/S0960-894X(01)80122-0 C8166 3
- 10.1016/S0960-894X(01)80122-0 H9 3
- 10.1016/S0960-894X(01)80122-0 MT4 2
- 10.1016/S0960-894X(01)80122-0 JM1 2
- 10.1016/S0960-894X(01)80122-0 CCRF-CEM 2
- 10.1016/S0960-894X(01)80122-0 MT2 2
- 10.1016/S0960-894X(01)80122-0 Human immunodeficiency virus type 1 protease 1
- 10.1016/S0960-894X(01)80122-0 NON-PROTEIN TARGET 1
- 10.1016/S0960-894X(01)80122-0 Homo sapiens 1

Data from ChEMBL 36 via Core Engine