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Compound Detail

CHEMBL3786393

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C=C(C)[C@@H]1CC[C@]2(C(=O)NCCNC(C)=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 CHEMBL3786393
Phase Preclinical
Structure Type MOL
InChI Key LBBJNKRDVASNBV-LYJCWSOSSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

642.9
MW (Da)
8.29
ALogP
3
HBA
3
HBD
95.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H58N2O4
MW 642.93
Aromatic Rings 1
Heavy Atoms 47
NP-Likeness 1.76

Activity Summary

EC50 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.3 7.505 5.0 4
Unchecked
CHEMBL612545
 EC50 8.3 7.505 5.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 5.0 nM 8.3 Antiviral activity against wild type HIV1 NL4-3 infected in human MT2 cells afte... 26988305
Unchecked EC50 = 5.0 nM 8.3 Binding affinity to wild type HIV-1 NL4-3 CA-SP1 cleavage site of Gag-Pol protei... 30891128
Human immunodeficiency virus 1 EC50 = 22.0 nM 7.66 Antiviral activity against wild type HIV1 NL4-3 infected in human MT2 cells afte... 26988305
Unchecked EC50 = 22.0 nM 7.66 Binding affinity to wild type HIV-1 NL4-3 CA-SP1 cleavage site of Gag-Pol protei... 30891128
Human immunodeficiency virus 1 EC50 = 24.0 nM 7.62 Antiviral activity against wild type HIV1 NL4-3 habouring Gag protein V370A muta... 26988305
Unchecked EC50 = 24.0 nM 7.62 Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-Pol protein harboring V370... 30891128
Human immunodeficiency virus 1 EC50 = 361.0 nM 6.44 Antiviral activity against wild type HIV1 NL4-3 habouring Gag protein delta V370... 26988305
Unchecked EC50 = 361.0 nM 6.44 Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-pol protein harboring delt... 30891128

Literature References

PubMed DOI Target Context # Activities
26988305 10.1016/j.bmcl.2016.03.019 Human immunodeficiency virus 1 4
30891128 10.1021/acsmedchemlett.8b00656 Unchecked 4
26988305 10.1016/j.bmcl.2016.03.019 MT2 1

Data from ChEMBL 36 via Core Engine