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Compound Detail

CHEMBL435294

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CCc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435294
Phase Preclinical
Structure Type MOL
InChI Key MDMAPHCIZMIIJA-YVGZAEJESA-N
5
Targets
15
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

650.7
MW (Da)
5.27
ALogP
11
HBA
0
HBD
144.6
PSA (Ų)
0.31
QED
3
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H42O11
MW 650.72
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness 1.49

Activity Summary

EC50 12 meas. best 9.49
IC50 3 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.49 7.26 0.3 10
Human immunodeficiency virus 3
CHEMBL612359
 EC50 9.49 9.49 0.3 1
Unchecked
CHEMBL612545
 EC50 7.22 7.22 60.0 1
Human immunodeficiency virus 3
CHEMBL612359
 IC50 4.43 4.43 37160.0 1
H9
CHEMBL614806
 IC50 4.43 4.43 37200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.37 4.37 43080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 3 EC50 = 0.32 nM 9.49 Effective concentration against HIV IIIB replication in H9 lymphocytes 15267246
Human immunodeficiency virus 1 EC50 = 0.32 nM 9.49 Antiviral activity against HIV1 3B infected in H9 cells assessed as inhibition o... 20187635
Unchecked EC50 = 60.0 nM 7.22 Effective concentration against HIV-I RTMDR1 in MT-4 cells 15267246
Human immunodeficiency virus 1 EC50 = 60.0 nM 7.22 Antiviral activity against multidrug-resistant HIV1 RTMDR1 infected in H9 cells ... 20187635
Human immunodeficiency virus 1 EC50 = 60.0 nM 7.22 Antiviral activity against HIV-1 RTMDR1 infected in human MT4 cells 27484512
Human immunodeficiency virus 1 EC50 = 70.0 nM 7.16 Antiviral activity against wild type HIV1 22063755
Human immunodeficiency virus 1 EC50 = 89.0 nM 7.05 Antiviral activity against wild type HIV1 NL4-3 infected in human TZM-bl cells a... 22063755
Human immunodeficiency virus 1 EC50 = 110.0 nM 6.96 Antiviral activity against drug-resistance HIV1 22063755
Human immunodeficiency virus 1 EC50 = 110.0 nM 6.96 Antiviral activity against drug-resistance HIV1 RTMDR1 infected in human TZM-bl ... 22063755
Human immunodeficiency virus 1 EC50 = 120.0 nM 6.92 Antiviral activity against HIV 1 NL4-3 infected in human TZM-bl cells after 48 h... 21864952
Human immunodeficiency virus 1 EC50 = 120.0 nM 6.92 Antiviral activity against Human immunodeficiency virus 1 NL4-3 infected in huma... 21871800
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Antiviral activity against HIV1 RTMDR in human TZM-b1 cells after 48 hrs by luci... 21864952
Human immunodeficiency virus 3 IC50 = 37160.0 nM 4.43 Inhibitory concentration against HIV IIIB replication in H9 lymphocytes 15267246
H9 IC50 = 37200.0 nM 4.43 Cytotoxicity against human H9 cells after 4 days by coulter counter 20187635
NON-PROTEIN TARGET IC50 = 43080.0 nM 4.37 Inhibitory concentration against HIV-I RTMDR1 in MT-4 cells 15267246

Literature References

PubMed DOI Target Context # Activities
22063755 10.1016/j.ejmech.2011.10.025 Human immunodeficiency virus 1 4
15267246 10.1021/jm0400505 ADMET 2
15267246 10.1021/jm0400505 Human immunodeficiency virus 3 2
22063755 10.1016/j.ejmech.2011.10.025 Unchecked 2
20187635 10.1021/np900821e Human immunodeficiency virus 1 2
20187635 10.1021/np900821e ADMET 2
21864952 10.1016/j.ejmech.2011.07.051 Unchecked 2
21864952 10.1016/j.ejmech.2011.07.051 Human immunodeficiency virus 1 2
21864952 10.1016/j.ejmech.2011.07.051 No relevant target 2
21871800 10.1016/j.bmcl.2011.07.105 ADMET 2
27484512 10.1016/j.ejmech.2016.07.056 Human immunodeficiency virus 1 1
22063755 10.1016/j.ejmech.2011.10.025 ADMET 1
21871800 10.1016/j.bmcl.2011.07.105 Human immunodeficiency virus 1 1
21864952 10.1016/j.ejmech.2011.07.051 ADMET 1
20187635 10.1021/np900821e H9 1
15267246 10.1021/jm0400505 Unchecked 1
15267246 10.1021/jm0400505 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine