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Compound Detail

CHEMBL4464764

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O=c1c(O)c(-c2cccc(O)c2)oc2ccc(O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464764
Phase Preclinical
Structure Type MOL
InChI Key LRMWPUURCIXKOC-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
1
PK Parameters
17
Publications
0
Known Names

Molecular Properties

270.2
MW (Da)
2.58
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H10O5
MW 270.24
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 1.01

Activity Summary

IC50 4 meas. best 5.37
EC50 3 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.49 5.2833 3270.0 3
Unchecked
CHEMBL612545
 IC50 5.37 5.37 4300.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.21 5.21 6100.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 4.3 4.3 50000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.0 4.0 99300.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1267 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 3270.0 nM 5.49 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 bloodstre... 27411733
Unchecked IC50 = 4300.0 nM 5.37 Inhibition of Trypanosoma brucei PTR1 using H2B as substrate incubated for 10 mi... 27411733
Trypanosoma brucei brucei EC50 = 5700.0 nM 5.24 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 bloodstre... 27411733
Cytochrome P450 1A2 IC50 = 6100.0 nM 5.21 Inhibition of human microsomal CYP1A2 expressed in baculovirus infected BTI-TN-5... 27411733
Trypanosoma brucei brucei EC50 = 7560.0 nM 5.12 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 bloodstre... 27411733
Dihydrofolate reductase IC50 = 50000.0 nM 4.3 Inhibition of human DHFR using folic aid as substrate by spectrophotometric anal... 27411733
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 99300.0 nM 4.0 Inhibition of human ERG in membranes incubated for 2 hrs by fluorescence polariz... 27411733

Literature References

PubMed DOI Target Context # Activities
27411733 10.1021/acs.jmedchem.6b00698 Unchecked 8
27411733 10.1021/acs.jmedchem.6b00698 Trypanosoma brucei brucei 5
27411733 10.1021/acs.jmedchem.6b00698 ADMET 4
27411733 10.1021/acs.jmedchem.6b00698 THP-1 3
27411733 10.1021/acs.jmedchem.6b00698 Cytochrome P450 1A2 2
27411733 10.1021/acs.jmedchem.6b00698 Mus musculus 1
27411733 10.1021/acs.jmedchem.6b00698 No relevant target 1
27411733 10.1021/acs.jmedchem.6b00698 Cytochrome P450 3A4 1
27411733 10.1021/acs.jmedchem.6b00698 Cytochrome P450 2D6 1
27411733 10.1021/acs.jmedchem.6b00698 Cytochrome P450 2C19 1
27411733 10.1021/acs.jmedchem.6b00698 Cytochrome P450 2C9 1
27411733 10.1021/acs.jmedchem.6b00698 WI-38 1
27411733 10.1021/acs.jmedchem.6b00698 A549 1
27411733 10.1021/acs.jmedchem.6b00698 786-0 1
27411733 10.1021/acs.jmedchem.6b00698 Voltage-gated inwardly rectifying potassium channel KCNH2 1
27411733 10.1021/acs.jmedchem.6b00698 Thymidylate synthase 1
27411733 10.1021/acs.jmedchem.6b00698 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine