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Compound Detail

CHEMBL5830820

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CC(C)(OCc1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2Cl)n1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5830820
Phase Preclinical
Structure Type MOL
InChI Key HMGBBPKGJHXSQG-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.3
MW (Da)
5.29
ALogP
4
HBA
1
HBD
64.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20Cl2N2O3
MW 419.31
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.15

Activity Summary

IC50 11 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocarboxylate transporter 4
CHEMBL2073663
 IC50 7.22 6.4814 60.0 7
Monocarboxylate transporter 1
CHEMBL4360
 IC50 6.34 5.18 454.0 3
Malignant T-cell-amplified sequence 1
CHEMBL5724622
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocarboxylate transporter 4 IC50 = 60.0 nM 7.22 Assay 2: MCT4-Mediated Lactate Transport in NCI-H358 Lung Adenocarcinoma Cells: ... -
Monocarboxylate transporter 4 IC50 = 60.0 nM 7.22 MCT4-Mediated Lactate Transport in NCI-H358 Lung Adenocarcinoma Cell: NCI-H358 l... -
Monocarboxylate transporter 4 IC50 = 60.0 nM 7.22 Biological Activity Assay 2: NCI-H358 lung adenocarcinoma cells may be used to m... -
Monocarboxylate transporter 4 IC50 = 72.0 nM 7.14 Lactate Transport in MCT4-Expressing MDA-MB-453 Breast Cancer Cells: MCT4 may be... -
Monocarboxylate transporter 4 IC50 = 72.0 nM 7.14 Lactate Transport in MCT4-Expressing MDA-MB-453 Breast Cancer Cells: MCT4 may be... -
Monocarboxylate transporter 1 IC50 = 454.0 nM 6.34 MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... -
Monocarboxylate transporter 4 IC50 = 17000.0 nM 4.77 Lactate Transport in MCT4-Expressing MDA-MB-453 Breast Cancer Cells: MCT4 may be... -
Monocarboxylate transporter 4 IC50 = 22000.0 nM 4.66 MCT4-Mediated Lactate Transport in NCI-H358 Lung Adenocarcinoma Cell: NCI-H358 l... -
Malignant T-cell-amplified sequence 1 IC50 = 25000.0 nM 4.6 Assay 4: MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activ... -
Monocarboxylate transporter 1 IC50 = 25000.0 nM 4.6 MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... -
Monocarboxylate transporter 1 IC50 = 25000.0 nM 4.6 Biological Activity Assay 4: MCT1 activity may be measured using BT-20 breast ca... -

Data from ChEMBL 36 via Core Engine