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Compound Detail

CHEMBL583371

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COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL583371
Phase Preclinical
Structure Type MOL
InChI Key DEWMMLXUMBSCSB-UKVDXBKXSA-N
3
Targets
8
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

693.9
MW (Da)
4.49
ALogP
8
HBA
5
HBD
153.1
PSA (Ų)
0.13
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 C40H47N5O6
MW 693.85
Aromatic Rings 4
Heavy Atoms 51
NP-Likeness -0.14

Activity Summary

EC50 6 meas. best 8.05
Ki 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protease
CHEMBL2366517
 Ki 8.92 8.92 1.2 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.05 7.5683 9.0 6
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 7.8 7.8 16.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 300.0 microM/min/mg -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protease Ki = 1.2 nM 8.92 Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay 19961222
Human immunodeficiency virus 1 EC50 = 9.0 nM 8.05 Antiviral activity against HIV1 infected in human MT4 cells assessed as inhibiti... 19961222
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Antiviral activity against HIV1 with protease G48V, L90M mutant by cell free ass... 19961222
Human immunodeficiency virus 1 EC50 = 14.0 nM 7.85 Antiviral activity against HIV1 with protease V32I, M46I A71V, V82A mutant by ce... 19961222
Human immunodeficiency virus type 1 protease Ki = 16.0 nM 7.8 Inhibition of HIV1 protease L63P, V82T, I84V mutant 19961222
Human immunodeficiency virus 1 EC50 = 19.0 nM 7.72 Antiviral activity against wild type HIV1 with protease A71V, I84V L90M mutant b... 19961222
Human immunodeficiency virus 1 EC50 = 27.0 nM 7.57 Antiviral activity against HIV1 with protease V32I, M46I V82A mutant by cell fre... 19961222
Human immunodeficiency virus 1 EC50 = 600.0 nM 6.22 Antiviral activity against HIV1 with protease M46I, V82F, I84V mutant by cell fr... 19961222

Literature References

PubMed DOI Target Context # Activities
19961222 10.1021/jm901165g Human immunodeficiency virus 1 6
19961222 10.1021/jm901165g Protease 1
19961222 10.1021/jm901165g MT4 1
19961222 10.1021/jm901165g Caco-2 1
19961222 10.1021/jm901165g ADMET 1
19961222 10.1021/jm901165g Human immunodeficiency virus type 1 protease 1

Data from ChEMBL 36 via Core Engine