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

CHEMBL3827026

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
C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3827026
Phase Preclinical
Structure Type MOL
InChI Key KRHLTEMKDHBSKK-KRMOPOIMSA-N
3
Targets
21
Activities
2
Assay Types
8
PK Parameters
15
Publications
0
Known Names

Molecular Properties

719.1
MW (Da)
8.75
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H66N2O4S
MW 719.09
Aromatic Rings 1
Heavy Atoms 51
NP-Likeness 1.33

Activity Summary

EC50 19 meas. best 9.03
IC50 2 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gag-Pol polyprotein
CHEMBL3638360
 EC50 9.03 8.5783 0.9 6
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.0 8.42 1.0 4
Unchecked
CHEMBL612545
 EC50 9.0 8.4033 1.0 9
Gag-Pol polyprotein
CHEMBL3638360
 IC50 8.6 8.6 2.5 1
Unchecked
CHEMBL612545
 IC50 7.85 7.85 14.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1228.21 ng.hr.mL-1 Rattus norvegicus
AUC 1228.21 ng.hr.mL-1 Rattus norvegicus
AUC 2267.29 ng.hr.mL-1 Rattus norvegicus
AUC 1228205.72 ng.hr.mL-1 Rattus norvegicus
AUC 2024238.35 ng.hr.mL-1 Rattus norvegicus
AUC 1228.21 ng.hr.mL-1 Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gag-Pol polyprotein EC50 = 0.94 nM 9.03 Binding affinity to CA-SP1 P373S/V362I double mutant in HIV-1 subtype B NL4-3 in... 29631960
Unchecked EC50 = 1.0 nM 9.0 Binding affinity to gag polyprotein in wild type HIV1 NLRepRlucP373S infected in... 27326328
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against wild type HIV1 infected in human MT2 cells after 4 to... 30067361
Gag-Pol polyprotein EC50 = 1.0 nM 9.0 Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in hum... 29631960
Unchecked EC50 = 1.0 nM 9.0 Binding affinity to wild type HIV-1 NL4-3 CA-SP1 cleavage site of Gag-Pol protei... 30891128
Gag-Pol polyprotein EC50 = 1.7 nM 8.77 Binding affinity to CA-SP1 P373S/T371A double mutant in HIV-1 subtype B NL4-3 in... 29631960
Gag-Pol polyprotein EC50 = 2.0 nM 8.7 Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in hum... 29631960
Unchecked EC50 = 2.0 nM 8.7 Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-Pol protein harboring V370... 30891128
Unchecked EC50 = 2.0 nM 8.7 Binding affinity to wild type HIV-1 NL4-3 CA-SP1 cleavage site of Gag-Pol protei... 30891128
Human immunodeficiency virus 1 EC50 = 2.5 nM 8.6 Antiviral activity against HIV1 expressing gag V370A mutant infected in human MT... 30067361
Gag-Pol polyprotein IC50 = 2.5 nM 8.6 Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 in... 29631960
Unchecked EC50 = 2.5 nM 8.6 Binding affinity to gag polyprotein V370A mutant in HIV1 NLRepRlucP373S infected... 27326328
Unchecked EC50 = 5.7 nM 8.24 Binding affinity to gag polyprotein in wild type HIV1 NLRepRlucP373S infected in... 27326328
Human immunodeficiency virus 1 EC50 = 5.7 nM 8.24 Antiviral activity against wild type HIV1 infected in human MT2 cells after 4 to... 30067361
Gag-Pol polyprotein EC50 = 7.0 nM 8.15 Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in hum... 29631960
Unchecked EC50 = 14.0 nM 7.85 Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-pol protein harboring delt... 30891128
Unchecked IC50 = 14.0 nM 7.85 Binding affinity to CA-SP1 P373S/V370 deletion mutant in HIV-1 subtype B NL4-3 i... 29631960
Unchecked EC50 = 14.57 nM 7.84 Binding affinity to gag polyprotein V370A deletion mutant in HIV1 NLRepRlucP373S... 27326328
Human immunodeficiency virus 1 EC50 = 14.5 nM 7.84 Antiviral activity against HIV1 expressing gag delta V370 mutant infected in hum... 30067361
Gag-Pol polyprotein EC50 = 15.0 nM 7.82 Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 in... 29631960

Literature References

PubMed DOI Target Context # Activities
29631960 10.1016/j.bmcl.2018.03.067 Gag-Pol polyprotein 11
27326328 10.1021/acsmedchemlett.6b00010 Unchecked 4
30067361 10.1021/acs.jmedchem.8b00854 Human immunodeficiency virus 1 4
30891128 10.1021/acsmedchemlett.8b00656 Unchecked 4
29631960 10.1016/j.bmcl.2018.03.067 Unchecked 3
29631960 10.1016/j.bmcl.2018.03.067 Rattus norvegicus 3
30067361 10.1021/acs.jmedchem.8b00854 Rattus norvegicus 2
30067361 10.1021/acs.jmedchem.8b00854 ADMET 2
27326328 10.1021/acsmedchemlett.6b00010 MT2 1
27326328 10.1021/acsmedchemlett.6b00010 Rattus norvegicus 1
27326328 10.1021/acsmedchemlett.6b00010 No relevant target 1
30067361 10.1021/acs.jmedchem.8b00854 MT2 1
30067361 10.1021/acs.jmedchem.8b00854 No relevant target 1
29631960 10.1016/j.bmcl.2018.03.067 MT2 1
30891128 10.1021/acsmedchemlett.8b00656 ADMET 1

Data from ChEMBL 36 via Core Engine