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Compound Detail

CHEMBL437716

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

Basic Information

ChEMBL ID CHEMBL437716
Phase Preclinical
Structure Type MOL
InChI Key VTASNVPQADZTNQ-OLPGORLFSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

768.1
MW (Da)
10.77
ALogP
5
HBA
3
HBD
130.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H77NO7
MW 768.13
Aromatic Rings 0
Heavy Atoms 55
NP-Likeness 1.93

Activity Summary

EC50 1 meas. best 8.15
IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 8.15 8.15 7.0 1
MT4
CHEMBL388
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 7.0 nM 8.15 Antiviral activity against HIV1 NL4-3 in MT4 cells 16942019
MT4 IC50 = 11000.0 nM 4.96 Cytotoxicity against human MT4 cells 16942019

Literature References

PubMed DOI Target Context # Activities
16942019 10.1021/jm0601912 MT4 2
16942019 10.1021/jm0601912 ADMET 1
16942019 10.1021/jm0601912 H9 1

Data from ChEMBL 36 via Core Engine