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Compound Detail

CHEMBL5283388

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O=C1CC(c2cc(Cl)c(O)c(Cl)c2)Oc2cc(O)cc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5283388
Phase Preclinical
Structure Type MOL
InChI Key QMQREYZMFZIOBC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

341.1
MW (Da)
3.82
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10Cl2O5
MW 341.15
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.46

Activity Summary

Kd 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transthyretin
CHEMBL3194
 Kd 7.8 7.8 16.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.00081 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transthyretin Kd = 16.0 nM 7.8 Binding affinity to TTR V30M mutant (unknown origin) expressed in Escherichia co... 36472374

Literature References

PubMed DOI Target Context # Activities
36472374 10.1021/acs.jmedchem.2c00511 ADMET 13
36472374 10.1021/acs.jmedchem.2c00511 Transthyretin 6
36472374 10.1021/acs.jmedchem.2c00511 No relevant target 2

Data from ChEMBL 36 via Core Engine