Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL361382

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)n(C(=O)c2ccc(OP(=O)(OCCSC(=O)C(C)(C)C)OCC3C=CC(n4cc(C)c(=O)[nH]c4=O)O3)cc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361382
Phase Preclinical
Structure Type MOL
InChI Key KNBITTFDYYEXPO-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

852.9
MW (Da)
5.54
ALogP
16
HBA
1
HBD
196.2
PSA (Ų)
0.08
QED
3
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H49N4O12PS
MW 852.90
Aromatic Rings 4
Heavy Atoms 59
NP-Likeness -0.02

Activity Summary

EC50 8 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.22 7.145 6.0 6
Human immunodeficiency virus 2
CHEMBL380
 EC50 7.7 6.61 20.0 2

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 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 2 EC50 = 20.0 nM 7.7 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 1 EC50 = 300.0 nM 6.52 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 1 EC50 = 2700.0 nM 5.57 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 2 EC50 = 3000.0 nM 5.52 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487

Literature References

PubMed DOI Target Context # Activities
15715487 10.1021/jm040845b Human immunodeficiency virus 1 6
15715487 10.1021/jm040845b Human immunodeficiency virus 2 5
15715487 10.1021/jm040845b CCRF-CEM 1
15715487 10.1021/jm040845b Unchecked 1
15715487 10.1021/jm040845b MT4 1

Data from ChEMBL 36 via Core Engine