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Compound Detail

CHEMBL30455

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CC(=O)Oc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30455
Phase Preclinical
Structure Type MOL
InChI Key RMUUAKSNUFVKKT-ZLSKSLEJSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

642.5
MW (Da)
2.11
ALogP
14
HBA
2
HBD
232.4
PSA (Ų)
0.18
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 C30H26O16
MW 642.52
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 0.46

Activity Summary

EC50 6 meas. best 5.41
IC50 4 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 5.41 4.85 3900.0 2
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.34 4.91 4600.0 2
CEM-SS
CHEMBL614548
 EC50 4.71 4.6425 19600.0 4
CEM-SS
CHEMBL614548
 IC50 4.64 4.64 23000.0 1
MT4
CHEMBL388
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 3900.0 nM 5.41 Concentration of compound required to protect 50% of MT-4 cells against retrovir... 10212126
Human immunodeficiency virus type 1 integrase IC50 = 4600.0 nM 5.34 Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integr... 10212126
CEM-SS EC50 = 19600.0 nM 4.71 Concentration of compound required to protect 50% of CEM-SS cells against retrov... 10212126
CEM-SS EC50 = 21000.0 nM 4.68 Compound was evaluated for the cytoprotection of CEM-SS cells by XTT cytoprotect... 10212126
CEM-SS EC50 = 22600.0 nM 4.65 Concentration of compound required to protect 50% of CEM-SS cells against retrov... 10212126
CEM-SS IC50 = 23000.0 nM 4.64 Compound was evaluated for the cytoprotection of CEM-SS cells by XTT cytoprotect... 10212126
CEM-SS EC50 = 29400.0 nM 4.53 Concentration of compound required to protect 50% of CEM-SS cells against retrov... 10212126
Human immunodeficiency virus type 1 integrase IC50 = 33300.0 nM 4.48 Compound was evaluated for the inhibitory concentration against HIV-1 integrase ... 10212126
MT4 EC50 = 51000.0 nM 4.29 Concentration of compound required to protect 50% of MT-4 cells against retrovir... 10212126
MT4 IC50 = 60000.0 nM 4.22 Concentration of compound required to reduce MT-4 cell viability by 50% 10212126

Literature References

PubMed DOI Target Context # Activities
10212126 10.1021/jm980531m CEM-SS 25
10212126 10.1021/jm980531m NON-PROTEIN TARGET 8
10212126 10.1021/jm980531m MT4 3
10212126 10.1021/jm980531m Human immunodeficiency virus type 1 integrase 2
10212126 10.1021/jm980531m ADMET 1

Data from ChEMBL 36 via Core Engine