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Compound Detail

CHEMBL549336

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COc1cc(-c2cc(C)no2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL549336
Phase Preclinical
Structure Type MOL
InChI Key GOQBYIPQCZDQIT-QGZVFWFLSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.21
ALogP
6
HBA
0
HBD
93.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N3O5
MW 447.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.38

Activity Summary

IC50 12 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus
CHEMBL613758
 IC50 8.52 6.9745 3.0 11
Unchecked
CHEMBL612545
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus IC50 = 3.0 nM 8.52 Antiviral activity against HIV isolate 584.000 220 by replication assay 19534463
Human immunodeficiency virus IC50 = 11.0 nM 7.96 Antiviral activity against HIV isolate 589.000 033 by replication assay 19534463
Human immunodeficiency virus IC50 = 13.0 nM 7.89 Antiviral activity against HIV isolate 584.000 030 by replication assay 19534463
Human immunodeficiency virus IC50 = 17.0 nM 7.77 Antiviral activity against HIV isolate 584.000 060 by replication assay 19534463
Human immunodeficiency virus IC50 = 22.0 nM 7.66 Antiviral activity against HIV isolate 584.000 058 by replication assay 19534463
Human immunodeficiency virus IC50 = 25.0 nM 7.6 Antiviral activity against HIV isolate 584.000 063 by replication assay 19534463
Unchecked IC50 = 230.0 nM 6.64 Inhibition of HIV1 3B recombinant gp120/sCD4 binding interaction by ELISA 19534463
Human immunodeficiency virus IC50 = 273.0 nM 6.56 Antiviral activity against HIV isolate 584.000 066 by replication assay 19534463
Human immunodeficiency virus IC50 = 301.0 nM 6.52 Antiviral activity against HIV isolate 584.000.098 by replication assay 19534463
Human immunodeficiency virus IC50 = 1817.0 nM 5.74 Antiviral activity against HIV isolate 584.000 227 by replication assay 19534463
Human immunodeficiency virus IC50 = 3514.0 nM 5.45 Antiviral activity against HIV isolate 584.000 054 by replication assay 19534463
Human immunodeficiency virus IC50 = 8975.0 nM 5.05 Antiviral activity against HIV isolate 584.000 031 by replication assay 19534463

Literature References

PubMed DOI Target Context # Activities
19534463 10.1021/jm900330x Human immunodeficiency virus 12
19534463 10.1021/jm900330x Human immunodeficiency virus 1 1
19534463 10.1021/jm900330x Unchecked 1
19534463 10.1021/jm900330x ADMET 1

Data from ChEMBL 36 via Core Engine