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Compound Detail

CHEMBL5874865

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O=C(O)C1(OCc2cc(-c3ccc(Cl)cc3)n(Cc3ccccc3Cl)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5874865
Phase Preclinical
Structure Type MOL
InChI Key PPYZGAFFTAKWEP-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

417.3
MW (Da)
5.04
ALogP
4
HBA
1
HBD
64.3
PSA (Ų)
0.59
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18Cl2N2O3
MW 417.29
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.82

Activity Summary

IC50 8 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocarboxylate transporter 1
CHEMBL4360
 IC50 7.0 6.46 100.0 2
Malignant T-cell-amplified sequence 1
CHEMBL5724622
 IC50 7.0 7.0 100.0 1
Monocarboxylate transporter 4
CHEMBL2073663
 IC50 6.36 6.186 440.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Malignant T-cell-amplified sequence 1 IC50 = 100.0 nM 7.0 Assay 4: MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activ... -
Monocarboxylate transporter 1 IC50 = 100.0 nM 7.0 MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may b... -
Monocarboxylate transporter 4 IC50 = 440.0 nM 6.36 Lactate Transport in MCT4-Expressing MDA-MB-453 Breast Cancer Cells: MCT4 may be... -
Monocarboxylate transporter 4 IC50 = 440.0 nM 6.36 Lactate Transport in MCT4-Expressing MDA-MB-453 Breast Cancer Cells: MCT4 may be... -
Monocarboxylate transporter 4 IC50 = 860.0 nM 6.07 Assay 2: MCT4-Mediated Lactate Transport in NCI-H358 Lung Adenocarcinoma Cells: ... -
Monocarboxylate transporter 4 IC50 = 860.0 nM 6.07 MCT4-Mediated Lactate Transport in NCI-H358 Lung Adenocarcinoma Cell: NCI-H358 l... -
Monocarboxylate transporter 4 IC50 = 860.0 nM 6.07 Biological Activity Assay 2: NCI-H358 lung adenocarcinoma cells may be used to m... -
Monocarboxylate transporter 1 IC50 = 1200.0 nM 5.92 Biological Activity Assay 4: MCT1 activity may be measured using BT-20 breast ca... -

Data from ChEMBL 36 via Core Engine