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

CHEMBL4450031

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
COc1ccc2c(=O)c(O)c(-c3ccc4c(c3)OCO4)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450031
Phase Preclinical
Structure Type MOL
InChI Key SEAPXDZUEOJLLG-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
2.90
ALogP
6
HBA
1
HBD
78.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12O6
MW 312.28
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.70

Activity Summary

IC50 5 meas. best 7.3
EC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2D6
CHEMBL289
 IC50 7.3 7.3 50.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.4 6.4 400.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 6.4 6.4 400.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.82 5.82 1500.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.8 5.8 1600.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.22 5.22 6000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3119.68 ng.hr.mL-1 Mus musculus
AUC 2701.22 ng.hr.mL-1 Mus musculus
Cmax 1080.0 nM Mus musculus
Cmax 910.0 nM Mus musculus
Ke 1.8 10'5/M -
T1/2 19.8 hr Mus musculus
T1/2 45.4 hr Mus musculus
Tmax 1.0 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2D6 IC50 = 50.0 nM 7.3 Inhibition of recombinant human microsomal CYP2D6 expressed in baculovirus infec... 30996791
Trypanosoma brucei EC50 = 400.0 nM 6.4 Antitrypanosomal activity against Trypanosoma brucei bloodstream form assessed a... 31542713
Trypanosoma brucei EC50 = 400.0 nM 6.4 Antitrypanosomal activity against Trypanosoma brucei bloodstream form after 72 h... 30996791
Cytochrome P450 1A2 IC50 = 400.0 nM 6.4 Inhibition of recombinant human microsomal CYP1A2 expressed in baculovirus infec... 30996791
Cytochrome P450 2C19 IC50 = 1500.0 nM 5.82 Inhibition of recombinant human microsomal CYP2C19 expressed in baculovirus infe... 30996791
Cytochrome P450 2C9 IC50 = 1600.0 nM 5.8 Inhibition of recombinant human microsomal CYP2C9 expressed in baculovirus infec... 30996791
Cytochrome P450 3A4 IC50 = 6000.0 nM 5.22 Inhibition of recombinant human microsomal CYP3A4 expressed in baculovirus infec... 30996791

Literature References

PubMed DOI Target Context # Activities
30996791 10.1021/acsmedchemlett.8b00565 ADMET 8
30996791 10.1021/acsmedchemlett.8b00565 Albumin 7
30996791 10.1021/acsmedchemlett.8b00565 No relevant target 3
30996791 10.1021/acsmedchemlett.8b00565 Voltage-gated inwardly rectifying potassium channel KCNH2 2
30996791 10.1021/acsmedchemlett.8b00565 Unchecked 2
31542713 10.1016/j.ejmech.2019.111676 THP-1 1
30996791 10.1021/acsmedchemlett.8b00565 Cytochrome P450 2C9 1
30996791 10.1021/acsmedchemlett.8b00565 Cytochrome P450 2D6 1
30996791 10.1021/acsmedchemlett.8b00565 786-0 1
30996791 10.1021/acsmedchemlett.8b00565 Trypanosoma brucei 1
30996791 10.1021/acsmedchemlett.8b00565 THP-1 1
31542713 10.1016/j.ejmech.2019.111676 Unchecked 1
31542713 10.1016/j.ejmech.2019.111676 Trypanosoma brucei 1
31542713 10.1016/j.ejmech.2019.111676 Cytochrome P450 3A4 1
31542713 10.1016/j.ejmech.2019.111676 Cytochrome P450 2D6 1
31542713 10.1016/j.ejmech.2019.111676 Cytochrome P450 2C19 1
31542713 10.1016/j.ejmech.2019.111676 Cytochrome P450 2C9 1
31542713 10.1016/j.ejmech.2019.111676 Cytochrome P450 1A2 1
31542713 10.1016/j.ejmech.2019.111676 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31542713 10.1016/j.ejmech.2019.111676 A549 1

Data from ChEMBL 36 via Core Engine