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Compound Detail

CHEMBL3827839

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C=C(C)[C@@H]1CC[C@]2(CNCCN(C)C)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 CHEMBL3827839
Phase Preclinical
Structure Type MOL
InChI Key FTULUKJLHUOBPX-DKHFRPBWSA-N
2
Targets
12
Activities
2
Assay Types
5
PK Parameters
9
Publications
0
Known Names

Molecular Properties

615.0
MW (Da)
9.19
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H62N2O2
MW 614.96
Aromatic Rings 1
Heavy Atoms 45
NP-Likeness 1.81

Activity Summary

EC50 10 meas. best 8.7
IC50 2 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.7 8.245 2.0 8
Gag-Pol polyprotein
CHEMBL3638360
 EC50 8.66 8.36 2.2 2
Gag-Pol polyprotein
CHEMBL3638360
 IC50 8.6 8.6 2.5 1
Unchecked
CHEMBL612545
 IC50 7.68 7.68 21.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 94.09 ng.hr.mL-1 Rattus norvegicus
AUC 790223.6 ng.hr.mL-1 Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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
Unchecked EC50 = 2.2 nM 8.66 Binding affinity to gag polyprotein in wild type HIV1 NLRepRlucP373S infected in... 27326328
Gag-Pol polyprotein EC50 = 2.2 nM 8.66 Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in hum... 29631960
Unchecked EC50 = 2.5 nM 8.6 Binding affinity to gag polyprotein V370A mutant in HIV1 NLRepRlucP373S infected... 27326328
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 = 3.0 nM 8.52 Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-Pol protein harboring V370... 30891128
Unchecked EC50 = 8.7 nM 8.06 Binding affinity to gag polyprotein in wild type HIV1 NLRepRlucP373S infected in... 27326328
Gag-Pol polyprotein EC50 = 8.7 nM 8.06 Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in hum... 29631960
Unchecked EC50 = 9.0 nM 8.05 Binding affinity to wild type HIV-1 NL4-3 CA-SP1 cleavage site of Gag-Pol protei... 30891128
Unchecked EC50 = 20.6 nM 7.69 Binding affinity to gag polyprotein V370A deletion mutant in HIV1 NLRepRlucP373S... 27326328
Unchecked EC50 = 21.0 nM 7.68 Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-pol protein harboring delt... 30891128
Unchecked IC50 = 21.0 nM 7.68 Binding affinity to CA-SP1 P373S/V370 deletion mutant in HIV-1 subtype B NL4-3 i... 29631960

Literature References

PubMed DOI Target Context # Activities
27326328 10.1021/acsmedchemlett.6b00010 Unchecked 4
29631960 10.1016/j.bmcl.2018.03.067 Gag-Pol polyprotein 4
30891128 10.1021/acsmedchemlett.8b00656 Unchecked 4
29631960 10.1016/j.bmcl.2018.03.067 ADMET 3
27326328 10.1021/acsmedchemlett.6b00010 MT2 1
27326328 10.1021/acsmedchemlett.6b00010 Rattus norvegicus 1
29631960 10.1016/j.bmcl.2018.03.067 Unchecked 1
29631960 10.1016/j.bmcl.2018.03.067 MT2 1
29631960 10.1016/j.bmcl.2018.03.067 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine