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

CHEMBL3775172

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(C(=O)O)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 CHEMBL3775172
Phase Preclinical
Structure Type MOL
InChI Key PYCMTRKHMLZMCZ-IYFAHJLCSA-N
3
Targets
20
Activities
2
Assay Types
26
PK Parameters
20
Publications
0
Known Names

Molecular Properties

558.8
MW (Da)
9.12
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.36
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H50O4
MW 558.80
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness 2.34

Activity Summary

EC50 18 meas. best 7.8
IC50 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gag-Pol polyprotein
CHEMBL3638360
 EC50 7.8 7.31 16.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.8 6.994 16.0 10
Unchecked
CHEMBL612545
 EC50 7.8 7.11 16.0 6
Unchecked
CHEMBL612545
 IC50 7.57 7.57 27.0 1
Gag-Pol polyprotein
CHEMBL3638360
 IC50 6.63 6.63 233.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3198.57 ng.hr.mL-1 Rattus norvegicus
AUC 3198.57 ng.hr.mL-1 Rattus norvegicus
AUC 3198.57 ng.hr.mL-1 Rattus norvegicus
AUC 3198571.2 ng.hr.mL-1 Rattus norvegicus
AUC 3198.57 ng.hr.mL-1 Rattus norvegicus
AUC 3185.16 ng.hr.mL-1 Rattus norvegicus
CL 1.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1314.0 nM Rattus norvegicus
Cmax 1314.0 nM Rattus norvegicus
Cmax 1314.0 nM Rattus norvegicus
Cmax 0.0013 nM Rattus norvegicus
F 4.0 % Rattus norvegicus
F 4.0 % Rattus norvegicus
F 4.0 % Rattus norvegicus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Mus musculus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 16.0 nM 7.8 Antiviral activity against wild type HIV1 NL4-3 infected in human MT2 cells afte... 26988305
Unchecked EC50 = 16.0 nM 7.8 Binding affinity to gag polyprotein in wild type HIV1 NLRepRlucP373S infected in... 27326328
Gag-Pol polyprotein EC50 = 16.0 nM 7.8 Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in hum... 29631960
Unchecked EC50 = 16.0 nM 7.8 Binding affinity to wild type HIV-1 NL4-3 CA-SP1 cleavage site of Gag-Pol protei... 30891128
Human immunodeficiency virus 1 EC50 = 16.0 nM 7.8 Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... 33508465
Human immunodeficiency virus 1 EC50 = 16.0 nM 7.8 Antiviral activity against wild type HIV1 NLRepRlucP373S infected in human MT2 c... 26968652
Unchecked IC50 = 27.0 nM 7.57 Displacement of [3H]-dihydro-bevirimat from HIV1 Gag polyprotein virus like part... 26968652
Unchecked EC50 = 105.0 nM 6.98 Binding affinity to gag polyprotein in wild type HIV1 NLRepRlucP373S infected in... 27326328
Unchecked EC50 = 150.0 nM 6.82 Binding affinity to wild type HIV-1 NL4-3 CA-SP1 cleavage site of Gag-Pol protei... 30891128
Gag-Pol polyprotein EC50 = 150.0 nM 6.82 Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in hum... 29631960
Human immunodeficiency virus 1 EC50 = 150.0 nM 6.82 Antiviral activity against wild type HIV1 NL4-3 infected in human MT2 cells afte... 26988305
Human immunodeficiency virus 1 EC50 = 150.0 nM 6.82 Antiviral activity against wild type HIV1 NLRepRlucP373S infected in human MT2 c... 26968652
Human immunodeficiency virus 1 EC50 = 233.0 nM 6.63 Antiviral activity against HIV1 containing gag V370A mutant infected in human MT... 26968652
Human immunodeficiency virus 1 EC50 = 233.0 nM 6.63 Antiviral activity against wild type HIV1 NL4-3 habouring Gag protein V370A muta... 26988305
Unchecked EC50 = 233.0 nM 6.63 Binding affinity to gag polyprotein V370A mutant in HIV1 NLRepRlucP373S infected... 27326328
Unchecked EC50 = 233.0 nM 6.63 Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-Pol protein harboring V370... 30891128
Human immunodeficiency virus 1 EC50 = 233.0 nM 6.63 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag V370A mutant inf... 33508465
Gag-Pol polyprotein IC50 = 233.0 nM 6.63 Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 in... 29631960
Human immunodeficiency virus 1 EC50 = 310.0 nM 6.51 Antiviral activity against wild type HIV1 NLRepRlucP373S infected in human MT2 c... 26968652
Human immunodeficiency virus 1 EC50 = 316.0 nM 6.5 Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... 33508465

Literature References

PubMed DOI Target Context # Activities
33508465 10.1016/j.bmcl.2021.127823 ADMET 8
26968652 10.1016/j.bmc.2016.03.001 Rattus norvegicus 6
26968652 10.1016/j.bmc.2016.03.001 Human immunodeficiency virus 1 6
26988305 10.1016/j.bmcl.2016.03.019 Rattus norvegicus 5
30891128 10.1021/acsmedchemlett.8b00656 Unchecked 5
33508465 10.1016/j.bmcl.2021.127823 Human immunodeficiency virus 1 4
26988305 10.1016/j.bmcl.2016.03.019 Human immunodeficiency virus 1 4
27326328 10.1021/acsmedchemlett.6b00010 Unchecked 4
29631960 10.1016/j.bmcl.2018.03.067 Gag-Pol polyprotein 4
30891128 10.1021/acsmedchemlett.8b00656 ADMET 3
29631960 10.1016/j.bmcl.2018.03.067 ADMET 3
26968652 10.1016/j.bmc.2016.03.001 Unchecked 2
26968652 10.1016/j.bmc.2016.03.001 Liver microsome 2
27326328 10.1021/acsmedchemlett.6b00010 MT2 1
29631960 10.1016/j.bmcl.2018.03.067 Rattus norvegicus 1
29631960 10.1016/j.bmcl.2018.03.067 MT2 1
29631960 10.1016/j.bmcl.2018.03.067 Unchecked 1
27326328 10.1021/acsmedchemlett.6b00010 Rattus norvegicus 1
26988305 10.1016/j.bmcl.2016.03.019 MT2 1
26968652 10.1016/j.bmc.2016.03.001 No relevant target 1

Data from ChEMBL 36 via Core Engine