Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3287925

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1noc(C)c1-c1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287925
Phase Preclinical
Structure Type MOL
InChI Key MODVORZURPOLGV-NDEPHWFRSA-N
4
Targets
10
Activities
3
Assay Types
8
PK Parameters
11
Publications
0
Known Names

Molecular Properties

519.0
MW (Da)
7.90
ALogP
5
HBA
1
HBD
85.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31ClN2O4
MW 519.04
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.66

Activity Summary

EC50 8 meas. best 8.19
IC50 1 meas. best 4.77
Kd 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.19 7.8267 6.5 6
Unchecked
CHEMBL612545
 EC50 8.11 7.1 7.7 2
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 Kd 7.3 7.3 50.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.77 4.77 17000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.6 % Rattus norvegicus
CL 0.6 % Rattus norvegicus
T1/2 3.833 hr Homo sapiens
T1/2 2.667 hr Rattus norvegicus
T1/2 8.9 hr Rattus norvegicus
T1/2 5.4 hr Rattus norvegicus
T1/2 8.9 hr Rattus norvegicus
T1/2 5.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 6.5 nM 8.19 Antiviral activity against HIV-1 NL4.3-HxB2 virus harboring integrase T124/T125 ... 24944749
Human immunodeficiency virus 1 EC50 = 6.5 nM 8.19 Antiviral activity against HIV1 NL4.3 harboring integrase A124/T125 mutant 24944749
Human immunodeficiency virus 1 EC50 = 6.5 nM 8.19 Antiviral activity against HIV1 NL4.3 harboring integrase A124/A125 mutant 24944749
Human immunodeficiency virus 1 EC50 = 6.5 nM 8.19 Antiviral activity against HIV1 NL4.3 harboring integrase N124/A125 mutant 24944749
Human immunodeficiency virus 1 EC50 = 7.7 nM 8.11 Antiviral activity against HIV1 NL4.3 harboring integrase T124/T125 mutant 24944749
Unchecked EC50 = 7.7 nM 8.11 Inhibition of HIV NL4.3 integrase T124/T125 double mutant assessed as reduction ... 27563405
Human immunodeficiency virus type 1 integrase Kd = 50.0 nM 7.3 Apparent binding affinity to Trx-His-tagged HIV integrase 24944749
Human immunodeficiency virus 1 EC50 = 810.0 nM 6.09 Antiviral activity against HIV1 NL4.3 harboring integrase N124/T125 mutant 24944749
Unchecked EC50 = 810.0 nM 6.09 Inhibition of HIV NL4.3 integrase N124/T125 double mutant assessed as reduction ... 27563405
Cytochrome P450 3A4 IC50 = 17000.0 nM 4.77 Inhibition of CYP3A4 (unknown origin) 24944749

Literature References

PubMed DOI Target Context # Activities
24944749 10.1021/ml500110j Human immunodeficiency virus 1 12
27563405 10.1021/acsmedchemlett.6b00194 ADMET 4
24944749 10.1021/ml500110j Rattus norvegicus 3
24944749 10.1021/ml500110j Liver microsome 2
24944749 10.1021/ml500110j No relevant target 2
27563405 10.1021/acsmedchemlett.6b00194 Unchecked 2
24944749 10.1021/ml500110j Caco-2 1
24944749 10.1021/ml500110j Cytochrome P450 3A4 1
24944749 10.1021/ml500110j Cytochrome P450 2D6 1
24944749 10.1021/ml500110j ADMET 1
24944749 10.1021/ml500110j Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine