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Compound Detail

CHEMBL256934

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COc1cccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2c(C)cccc2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL256934
Phase Preclinical
Structure Type MOL
InChI Key YDEDQHURUUATAT-PIZZNKLWSA-N
2
Targets
12
Activities
3
Assay Types
8
PK Parameters
5
Publications
0
Known Names

Molecular Properties

639.2
MW (Da)
4.25
ALogP
7
HBA
4
HBD
134.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H39ClN4O5S
MW 639.22
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.08

Activity Summary

EC50 10 meas. best 8.4
IC50 1 meas. best 7.66
Ki 1 meas. best 9.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protease
CHEMBL2366517
 Ki 9.87 9.87 0.1 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.4 7.33 4.0 10
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.66 7.66 22.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 9971.83 ng.hr.mL-1 Canis lupus familiaris
AUC 33738.03 ng.hr.mL-1 Canis lupus familiaris
CL 18.33 mL.min-1.kg-1 Canis lupus familiaris
Cmax 2800.0 nM Canis lupus familiaris
Cmax 5300.0 nM Canis lupus familiaris
F 71.0 % Canis lupus familiaris
Tmax 2.0 hr Canis lupus familiaris
Tmax 3.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protease Ki = 0.134 nM 9.87 Inhibition of HIV1 protease 17981045
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Antiviral activity against HIV1 3B 17981045
Human immunodeficiency virus 1 EC50 = 6.0 nM 8.22 Antiviral activity against HIV1 3B in presence of 50% human serum 17981045
Human immunodeficiency virus 1 EC50 = 22.0 nM 7.66 Antiviral activity against HIV1 mutant strain 4 17981045
Human immunodeficiency virus 1 IC50 = 22.0 nM 7.66 Antiviral activity against multidrug resistant HIV1 17981045
Human immunodeficiency virus 1 EC50 = 42.0 nM 7.38 Antiviral activity against HIV1 mutant strain 7 17981045
Human immunodeficiency virus 1 EC50 = 56.0 nM 7.25 Antiviral activity against wild type HIV1 17981045
Human immunodeficiency virus 1 EC50 = 96.0 nM 7.02 Antiviral activity against HIV1 mutant strain 6 17981045
Human immunodeficiency virus 1 EC50 = 106.0 nM 6.97 Antiviral activity against HIV1 mutant strain 2 17981045
Human immunodeficiency virus 1 EC50 = 122.0 nM 6.91 Antiviral activity against HIV1 mutant strain 3 17981045
Human immunodeficiency virus 1 EC50 = 150.0 nM 6.82 Antiviral activity against HIV1 mutant strain 1 17981045
Human immunodeficiency virus 1 EC50 = 214.0 nM 6.67 Antiviral activity against HIV1 mutant strain 5 17981045

Literature References

PubMed DOI Target Context # Activities
17981045 10.1016/j.bmc.2007.10.062 Human immunodeficiency virus 1 18
17981045 10.1016/j.bmc.2007.10.062 Canis familiaris 11
17981045 10.1016/j.bmc.2007.10.062 Liver microsomes 8
17981045 10.1016/j.bmc.2007.10.062 Liver 5
17981045 10.1016/j.bmc.2007.10.062 Protease 1

Data from ChEMBL 36 via Core Engine