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Compound Detail

CHEMBL508943

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

Basic Information

ChEMBL ID CHEMBL508943
Phase Preclinical
Structure Type MOL
InChI Key UJMGEWUYNYNZFN-WKZPCIAFSA-N
3
Targets
35
Activities
2
Assay Types
2
PK Parameters
18
Publications
0
Known Names

Molecular Properties

611.0
MW (Da)
8.21
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H66N2O3
MW 610.97
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 2.01

Activity Summary

IC50 28 meas. best 7.42
EC50 7 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.22 7.31 6.0 7
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.42 6.5569 38.0 26
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.42 7.42 38.0 1
Unchecked
CHEMBL612545
 IC50 7.38 7.38 42.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 272.0 mL.min-1.g-1 Homo sapiens
T1/2 0.4247 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 6.0 nM 8.22 Antiviral activity against bevirimat-resistant HIV1 NL4-3 harboring QVT motif of... 22818973
Human immunodeficiency virus 1 EC50 = 25.0 nM 7.6 Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as re... 26985308
Human immunodeficiency virus 1 EC50 = 27.0 nM 7.57 Antiviral activity against bevirimat-resistant HIV1 NL4-3 harboring QVT motif of... 22818973
NON-PROTEIN TARGET IC50 = 38.0 nM 7.42 Antiviral activity against HIV2 KR X3 infected in human TZM-b1 cells after 2 day... 19526990
Human immunodeficiency virus 1 IC50 = 38.0 nM 7.42 Antiviral activity against HIV1 NL4-3 infected in human TZM-b1 cells assessed as... 19526990
Unchecked IC50 = 42.0 nM 7.38 Inhibition of wild type Human immunodeficiency virus 1 NL4-3 envelope glycoprote... 23379607
Human immunodeficiency virus 1 IC50 = 48.0 nM 7.32 Antiviral activity against HIV1 ZM214M.PL15 infected in human TZM-b1 cells asses... 17954689
Human immunodeficiency virus 1 IC50 = 70.0 nM 7.16 Antiviral activity against HIV1 HXB2 infected in human TZM-b1 cells assessed as ... 17954689
Human immunodeficiency virus 1 EC50 = 80.0 nM 7.1 Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells assessed as... 22818973
Human immunodeficiency virus 1 IC50 = 80.0 nM 7.1 Antiviral activity against HIV1 Du123.6 infected in human TZM-b1 cells assessed ... 17954689
Human immunodeficiency virus 1 IC50 = 90.0 nM 7.05 Antiviral activity against HIV1 ZM197M.PB7 infected in human TZM-b1 cells assess... 17954689
Human immunodeficiency virus 1 EC50 = 92.0 nM 7.04 Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as p2... 19388685
Human immunodeficiency virus 1 IC50 = 110.0 nM 6.96 Antiviral activity against HIV1 NL4-3 infected in human TZM-b1 cells assessed as... 17954689
Human immunodeficiency virus 1 EC50 = 120.0 nM 6.92 Antiviral activity against wild type HIV1 NL4-3 infected in human MT4 cells asse... 22818973
Human immunodeficiency virus 1 IC50 = 140.0 nM 6.85 Antiviral activity against HIV1 WITO4160.33 infected in human TZM-b1 cells asses... 17954689
Human immunodeficiency virus 1 IC50 = 140.0 nM 6.85 Antiviral activity against HIV1 CAP.2.00.G3 infected in human TZM-b1 cells asses... 17954689
Human immunodeficiency virus 1 IC50 = 170.0 nM 6.77 Antiviral activity against HIV1 Du422.1 infected in human TZM-b1 cells assessed ... 17954689
Human immunodeficiency virus 1 IC50 = 190.0 nM 6.72 Antiviral activity against HIV1 Du151.2 infected in human TZM-b1 cells assessed ... 17954689
Human immunodeficiency virus 1 EC50 = 190.0 nM 6.72 Antiviral activity against bevirimat-resistant HIV1 NL4-3 harboring QVT motif of... 22818973
Human immunodeficiency virus 1 IC50 = 220.0 nM 6.66 Antiviral activity against HIV1 SS1196.1 infected in human TZM-b1 cells assessed... 17954689

Literature References

PubMed DOI Target Context # Activities
17954689 10.1128/aac.00737-07 Human immunodeficiency virus 1 25
22818973 10.1016/j.bmcl.2012.06.080 Human immunodeficiency virus 1 6
17954689 10.1128/aac.00737-07 ADMET 2
26985308 10.1021/acsmedchemlett.5b00339 Unchecked 2
22818973 10.1016/j.bmcl.2012.06.080 Liver microsomes 2
27676157 10.1021/acs.jmedchem.6b00461 Unchecked 1
19388685 10.1021/jm900136j Human immunodeficiency virus 1 1
26985308 10.1021/acsmedchemlett.5b00339 MT4 1
26985308 10.1021/acsmedchemlett.5b00339 Human immunodeficiency virus 1 1
23379607 10.1021/jm3016969 Unchecked 1
22818973 10.1016/j.bmcl.2012.06.080 MT4 1
22818973 10.1016/j.bmcl.2012.06.080 ADMET 1
19526990 10.1021/jm9004253 NON-PROTEIN TARGET 1
19526990 10.1021/jm9004253 Human immunodeficiency virus 1 1
19526990 10.1021/jm9004253 ADMET 1
19526990 10.1021/jm9004253 Unchecked 1
19388685 10.1021/jm900136j ADMET 1
19388685 10.1021/jm900136j MT4 1

Data from ChEMBL 36 via Core Engine