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

CHEMBL291344

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
Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291344
Phase Preclinical
Structure Type MOL
InChI Key CFDVQBLZFZMDDH-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names

Molecular Properties

635.7
MW (Da)
4.58
ALogP
13
HBA
1
HBD
191.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H38N5O9PS2
MW 635.70
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness 0.31

Activity Summary

EC50 8 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 8.05 6.7433 9.0 3
CCRF-CEM
CHEMBL382
 EC50 7.82 7.085 15.0 2
CEM-SS
CHEMBL614548
 EC50 7.82 7.82 15.0 1
C8166
CHEMBL614533
 EC50 7.7 7.7 20.0 1
CEM-TK(+)
CHEMBL614029
 EC50 6.35 6.35 450.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 103.0 hr -
T1/2 1.0 hr -
T1/2 103.2 hr -
T1/2 1.05 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 9.0 nM 8.05 Effective dose to achieve 50% protection of MT-4 cells from acutely infected HIV... 8642557
CCRF-CEM EC50 = 15.0 nM 7.82 Tested for anti-HIV -1 Activity in CEM-SS cell culture 11087582
CEM-SS EC50 = 15.0 nM 7.82 Antiviral activity in CEM-SS cell line infected with HIV-1 and Concentration req... 7562927
C8166 EC50 = 20.0 nM 7.7 Effective dose to achieve 50% protection of C8166 cells acutely infected with HI... 8642557
CCRF-CEM EC50 = 450.0 nM 6.35 Tested for anti-HIV -1 Activity in CEM/TK- cell culture 11087582
CEM-TK(+) EC50 = 450.0 nM 6.35 Antiviral activity in CEM/TK cell line infected with HIV-1 and Concentration req... 7562927
MT4 EC50 = 810.0 nM 6.09 Tested for anti-HIV -1 Activity in MT-4 cell culture 11087582
MT4 EC50 = 810.0 nM 6.09 Antiviral activity in MT-4 cell line infected with HIV-1 and Concentration requi... 7562927

Literature References

PubMed DOI Target Context # Activities
11087582 10.1021/jm000996o CCRF-CEM 4
7562927 10.1021/jm00020a007 Unchecked 3
11087582 10.1021/jm000996o MT4 2
8642557 10.1021/jm9507338 ADMET 2
8642557 10.1021/jm9507338 MT4 2
8642557 10.1021/jm9507338 Unchecked 2
8642557 10.1021/jm9507338 C8166 2
7562927 10.1021/jm00020a007 CEM-SS 2
7562927 10.1021/jm00020a007 MT4 2
7562927 10.1021/jm00020a007 CEM-TK(+) 2
7562927 10.1021/jm00020a007 ADMET 2
11087582 10.1021/jm000996o No relevant target 1

Data from ChEMBL 36 via Core Engine