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Compound Detail

CHEMBL5826532

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CC(C)(OCc1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)n1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5826532
Phase Preclinical
Structure Type MOL
InChI Key GSNVCGIVPFJNNK-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

402.9
MW (Da)
4.77
ALogP
4
HBA
1
HBD
64.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClFN2O3
MW 402.85
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.30

Activity Summary

IC50 8 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocarboxylate transporter 4
CHEMBL2073663
 IC50 6.96 6.864 110.0 5
Monocarboxylate transporter 1
CHEMBL4360
 IC50 4.24 4.24 57000.0 2
Malignant T-cell-amplified sequence 1
CHEMBL5724622
 IC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocarboxylate transporter 4 IC50 = 110.0 nM 6.96 Lactate Transport in MCT4-Expressing MDA-MB-453 Breast Cancer Cells: MCT4 may be... -
Monocarboxylate transporter 4 IC50 = 110.0 nM 6.96 Lactate Transport in MCT4-Expressing MDA-MB-453 Breast Cancer Cells: MCT4 may be... -
Monocarboxylate transporter 4 IC50 = 160.0 nM 6.8 Assay 2: MCT4-Mediated Lactate Transport in NCI-H358 Lung Adenocarcinoma Cells: ... -
Monocarboxylate transporter 4 IC50 = 160.0 nM 6.8 MCT4-Mediated Lactate Transport in NCI-H358 Lung Adenocarcinoma Cell: NCI-H358 l... -
Monocarboxylate transporter 4 IC50 = 160.0 nM 6.8 Biological Activity Assay 2: NCI-H358 lung adenocarcinoma cells may be used to m... -
Malignant T-cell-amplified sequence 1 IC50 = 57000.0 nM 4.24 Assay 4: MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activ... -
Monocarboxylate transporter 1 IC50 = 57000.0 nM 4.24 MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... -
Monocarboxylate transporter 1 IC50 = 57000.0 nM 4.24 Biological Activity Assay 4: MCT1 activity may be measured using BT-20 breast ca... -

Data from ChEMBL 36 via Core Engine