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Compound Detail

CHEMBL5741292

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COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2Cc2ccccc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5741292
Phase Preclinical
Structure Type MOL
InChI Key XWCDPGKAMJDMKE-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.9
MW (Da)
4.64
ALogP
5
HBA
1
HBD
73.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClN2O4
MW 414.89
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.10

Activity Summary

IC50 12 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocarboxylate transporter 4
CHEMBL2073663
 IC50 7.58 7.475 26.0 8
Monocarboxylate transporter 1
CHEMBL4360
 IC50 4.0 4.0 100000.0 2
Malignant T-cell-amplified sequence 1
CHEMBL5724622
 IC50 4.0 4.0 100000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocarboxylate transporter 4 IC50 = 26.0 nM 7.58 Lactate Transport in MCT4-Expressing MDA-MB-453 Breast Cancer Cells: MCT4 may be... -
Monocarboxylate transporter 4 IC50 = 26.0 nM 7.58 Lactate Transport in MCT4-Expressing MDA-MB-453 Breast Cancer Cells: MCT4 may be... -
Monocarboxylate transporter 4 IC50 = 30.0 nM 7.52 Assay 3: MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-... -
Monocarboxylate transporter 4 IC50 = 30.0 nM 7.52 MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-MB-231 br... -
Monocarboxylate transporter 4 IC50 = 30.0 nM 7.52 Biological Activity Assay 3: MDA-MB-231 breast cancer cells may be used to measu... -
Monocarboxylate transporter 4 IC50 = 44.0 nM 7.36 Assay 2: MCT4-Mediated Lactate Transport in NCI-H358 Lung Adenocarcinoma Cells: ... -
Monocarboxylate transporter 4 IC50 = 44.0 nM 7.36 MCT4-Mediated Lactate Transport in NCI-H358 Lung Adenocarcinoma Cell: NCI-H358 l... -
Monocarboxylate transporter 4 IC50 = 44.0 nM 7.36 Biological Activity Assay 2: NCI-H358 lung adenocarcinoma cells may be used to m... -
Malignant T-cell-amplified sequence 1 IC50 = 100000.0 nM 4.0 Assay 4: MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activ... -
Malignant T-cell-amplified sequence 1 IC50 = 100000.0 nM 4.0 Assay 4: MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activ... -
Monocarboxylate transporter 1 IC50 = 100000.0 nM 4.0 MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... -
Monocarboxylate transporter 1 IC50 = 100000.0 nM 4.0 MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... -

Data from ChEMBL 36 via Core Engine