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

CHEMBL141650

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
COC(=O)[C@H](Cc1ccc(OP(=O)(OCCSC(=O)C(C)(C)C)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N=[N+]=[N-])cc1)NC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141650
Phase Preclinical
Structure Type MOL
InChI Key NBVJRCXDHOOBJB-KGPRUXHRSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

768.8
MW (Da)
4.95
ALogP
15
HBA
2
HBD
239.3
PSA (Ų)
0.06
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H45N6O12PS
MW 768.78
Aromatic Rings 2
Heavy Atoms 52
NP-Likeness 0.13

Activity Summary

EC50 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 9.0 7.32 1.0 2
MT4
CHEMBL388
 EC50 7.48 7.48 33.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 1.0 nM 9.0 Tested for anti-HIV -1 Activity in CEM-SS cell culture 11087582
MT4 EC50 = 33.0 nM 7.48 Tested for anti-HIV -1 Activity in MT-4 cell culture 11087582
CCRF-CEM EC50 = 2300.0 nM 5.64 Tested for anti-HIV -1 Activity in CEM/TK- cell culture 11087582

Literature References

PubMed DOI Target Context # Activities
11087582 10.1021/jm000996o CCRF-CEM 4
11087582 10.1021/jm000996o MT4 2
11087582 10.1021/jm000996o No relevant target 1

Data from ChEMBL 36 via Core Engine