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Compound Detail

CHEMBL5982634

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CC(C)Oc1ccc(-c2cc(COC(C)(C)C(=O)O)nn2Cc2ccccc2Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5982634
Phase Preclinical
Structure Type MOL
InChI Key FMUWIAZXIXXUOT-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.0
MW (Da)
5.48
ALogP
6
HBA
1
HBD
73.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25ClN2O4S
MW 448.97
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.05

Activity Summary

IC50 7 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocarboxylate transporter 4
CHEMBL2073663
 IC50 8.55 8.22 2.8 4
Monocarboxylate transporter 1
CHEMBL4360
 IC50 4.8 4.6933 16000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocarboxylate transporter 4 IC50 = 2.8 nM 8.55 MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-MB-231 br... -
Monocarboxylate transporter 4 IC50 = 2.8 nM 8.55 Biological Activity Assay 3: MDA-MB-231 breast cancer cells may be used to measu... -
Monocarboxylate transporter 4 IC50 = 13.0 nM 7.89 MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-MB-231 br... -
Monocarboxylate transporter 4 IC50 = 13.0 nM 7.89 Biological Activity Assay 3: MDA-MB-231 breast cancer cells may be used to measu... -
Monocarboxylate transporter 1 IC50 = 16000.0 nM 4.8 MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... -
Monocarboxylate transporter 1 IC50 = 16000.0 nM 4.8 Biological Activity Assay 4: MCT1 activity may be measured using BT-20 breast ca... -
Monocarboxylate transporter 1 IC50 = 33000.0 nM 4.48 MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... -

Data from ChEMBL 36 via Core Engine