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Compound Detail

CHEMBL5868830

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CC(C)(OCc1cc(-c2cccc(C(F)(F)F)c2)n(Cc2ccccc2Cl)n1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5868830
Phase Preclinical
Structure Type MOL
InChI Key MOTLXMCQEMVWNK-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

452.9
MW (Da)
5.65
ALogP
4
HBA
1
HBD
64.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20ClF3N2O3
MW 452.86
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.35

Activity Summary

IC50 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocarboxylate transporter 4
CHEMBL2073663
 IC50 7.7 7.676 20.0 5
Monocarboxylate transporter 1
CHEMBL4360
 IC50 4.77 4.77 17000.0 2
Malignant T-cell-amplified sequence 1
CHEMBL5724622
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocarboxylate transporter 4 IC50 = 20.0 nM 7.7 Lactate Transport in MCT4-Expressing MDA-MB-453 Breast Cancer Cells: MCT4 may be... -
Monocarboxylate transporter 4 IC50 = 20.0 nM 7.7 Lactate Transport in MCT4-Expressing MDA-MB-453 Breast Cancer Cells: MCT4 may be... -
Monocarboxylate transporter 4 IC50 = 22.0 nM 7.66 Assay 2: MCT4-Mediated Lactate Transport in NCI-H358 Lung Adenocarcinoma Cells: ... -
Monocarboxylate transporter 4 IC50 = 22.0 nM 7.66 MCT4-Mediated Lactate Transport in NCI-H358 Lung Adenocarcinoma Cell: NCI-H358 l... -
Monocarboxylate transporter 4 IC50 = 22.0 nM 7.66 Biological Activity Assay 2: NCI-H358 lung adenocarcinoma cells may be used to m... -
Malignant T-cell-amplified sequence 1 IC50 = 17000.0 nM 4.77 Assay 4: MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activ... -
Monocarboxylate transporter 1 IC50 = 17000.0 nM 4.77 MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... -
Monocarboxylate transporter 1 IC50 = 17000.0 nM 4.77 Biological Activity Assay 4: MCT1 activity may be measured using BT-20 breast ca... -

Data from ChEMBL 36 via Core Engine