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Compound Detail

CHEMBL6022870

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CC[C@@](C)(OCc1cc(-c2cccc(OC)c2)n(Cc2ccccc2Cl)n1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6022870
Phase Preclinical
Structure Type MOL
InChI Key JQLFQSDGPXAFLG-HSZRJFAPSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
5.03
ALogP
5
HBA
1
HBD
73.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClN2O4
MW 428.92
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.97

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocarboxylate transporter 4
CHEMBL2073663
 IC50 8.4 8.25 4.0 4
Monocarboxylate transporter 1
CHEMBL4360
 IC50 4.85 4.765 14000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocarboxylate transporter 4 IC50 = 4.0 nM 8.4 MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-MB-231 br... -
Monocarboxylate transporter 4 IC50 = 4.0 nM 8.4 Biological Activity Assay 3: MDA-MB-231 breast cancer cells may be used to measu... -
Monocarboxylate transporter 4 IC50 = 8.0 nM 8.1 MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-MB-231 br... -
Monocarboxylate transporter 4 IC50 = 8.0 nM 8.1 Biological Activity Assay 3: MDA-MB-231 breast cancer cells may be used to measu... -
Monocarboxylate transporter 1 IC50 = 14000.0 nM 4.85 MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... -
Monocarboxylate transporter 1 IC50 = 14000.0 nM 4.85 Biological Activity Assay 4: MCT1 activity may be measured using BT-20 breast ca... -
Monocarboxylate transporter 1 IC50 = 21000.0 nM 4.68 MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... -
Monocarboxylate transporter 1 IC50 = 21000.0 nM 4.68 Biological Activity Assay 4: MCT1 activity may be measured using BT-20 breast ca... -

Data from ChEMBL 36 via Core Engine