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Compound Detail

CHEMBL5918774

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CC(C)(OCc1cc(-c2ccc(Cl)cc2)n(Cc2ccc(Cl)cc2Cl)n1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5918774
Phase Preclinical
Structure Type MOL
InChI Key RZGBMPZXWLXWJO-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

453.8
MW (Da)
5.94
ALogP
4
HBA
1
HBD
64.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19Cl3N2O3
MW 453.75
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.06

Activity Summary

IC50 8 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocarboxylate transporter 4
CHEMBL2073663
 IC50 7.2 7.04 63.0 5
Monocarboxylate transporter 1
CHEMBL4360
 IC50 6.4 6.075 400.0 2
Malignant T-cell-amplified sequence 1
CHEMBL5724622
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocarboxylate transporter 4 IC50 = 63.0 nM 7.2 Assay 2: MCT4-Mediated Lactate Transport in NCI-H358 Lung Adenocarcinoma Cells: ... -
Monocarboxylate transporter 4 IC50 = 63.0 nM 7.2 MCT4-Mediated Lactate Transport in NCI-H358 Lung Adenocarcinoma Cell: NCI-H358 l... -
Monocarboxylate transporter 4 IC50 = 63.0 nM 7.2 Biological Activity Assay 2: NCI-H358 lung adenocarcinoma cells may be used to m... -
Monocarboxylate transporter 4 IC50 = 160.0 nM 6.8 Lactate Transport in MCT4-Expressing MDA-MB-453 Breast Cancer Cells: MCT4 may be... -
Monocarboxylate transporter 4 IC50 = 160.0 nM 6.8 Lactate Transport in MCT4-Expressing MDA-MB-453 Breast Cancer Cells: MCT4 may be... -
Malignant T-cell-amplified sequence 1 IC50 = 400.0 nM 6.4 Assay 4: MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activ... -
Monocarboxylate transporter 1 IC50 = 400.0 nM 6.4 MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... -
Monocarboxylate transporter 1 IC50 = 1800.0 nM 5.75 Biological Activity Assay 4: MCT1 activity may be measured using BT-20 breast ca... -

Data from ChEMBL 36 via Core Engine