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Compound Detail

CHEMBL6052282

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O=C(O)COCc1cc(-c2ccc(Cl)cc2)n(Cc2ccc(Cl)cc2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6052282
Phase Preclinical
Structure Type MOL
InChI Key BEHYBUQUZGAMAX-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

425.7
MW (Da)
5.16
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 C19H15Cl3N2O3
MW 425.70
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.32

Activity Summary

IC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocarboxylate transporter 4
CHEMBL2073663
 IC50 6.7 6.356 201.0 5
Monocarboxylate transporter 1
CHEMBL4360
 IC50 6.52 5.85 303.0 2
Malignant T-cell-amplified sequence 1
CHEMBL5724622
 IC50 6.52 6.52 303.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocarboxylate transporter 4 IC50 = 201.0 nM 6.7 Lactate Transport in MCT4-Expressing MDA-MB-453 Breast Cancer Cells: MCT4 may be... -
Monocarboxylate transporter 4 IC50 = 201.0 nM 6.7 Lactate Transport in MCT4-Expressing MDA-MB-453 Breast Cancer Cells: MCT4 may be... -
Monocarboxylate transporter 4 IC50 = 302.0 nM 6.52 Assay 2: MCT4-Mediated Lactate Transport in NCI-H358 Lung Adenocarcinoma Cells: ... -
Malignant T-cell-amplified sequence 1 IC50 = 303.0 nM 6.52 Assay 4: MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activ... -
Monocarboxylate transporter 4 IC50 = 302.0 nM 6.52 MCT4-Mediated Lactate Transport in NCI-H358 Lung Adenocarcinoma Cell: NCI-H358 l... -
Monocarboxylate transporter 1 IC50 = 303.0 nM 6.52 MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... -
Monocarboxylate transporter 4 IC50 = 4600.0 nM 5.34 Biological Activity Assay 2: NCI-H358 lung adenocarcinoma cells may be used to m... -
Monocarboxylate transporter 1 IC50 = 6600.0 nM 5.18 Biological Activity Assay 4: MCT1 activity may be measured using BT-20 breast ca... -

Data from ChEMBL 36 via Core Engine