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Compound Detail

CHEMBL4802043

MSC-4381
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CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C#Cc2cnc(C(=O)O)cc2OC)c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4802043
Name MSC-4381
Phase Preclinical
Structure Type MOL
InChI Key FNBUZGRPJLEIMO-UHFFFAOYSA-N
8
Targets
15
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

538.0
MW (Da)
4.59
ALogP
7
HBA
2
HBD
127.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C26H20ClN3O6S
MW 537.98
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.16

Activity Summary

IC50 10 meas. best 9.0
Ki 5 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocarboxylate transporter 4
CHEMBL2073663
 IC50 9.0 7.37 1.0 3
MDA-MB-231
CHEMBL400
 IC50 9.0 8.48 1.0 2
NCI-H358
CHEMBL614135
 IC50 8.52 8.52 3.0 1
Monocarboxylate transporter 4
CHEMBL2073663
 Ki 7.96 7.96 11.0 2
Monocarboxylate transporter 4
CHEMBL4802065
 Ki 6.6 6.6 252.0 1
Monocarboxylate transporter 2/3
CHEMBL4802068
 IC50 6.2 6.2 638.0 1
RT-4
CHEMBL614884
 IC50 6.2 6.2 638.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.79 5.79 1621.8 2
MIA PaCa-2
CHEMBL614725
 IC50 5.33 5.33 4720.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 601.0 ng.hr.mL-1 Mus musculus
CL 5.0 mL.min-1.kg-1 Mus musculus
Cmax 908.96 nM Mus musculus
F 19.0 % Mus musculus
F 20.0 % Mus musculus
F 27.0 % Mus musculus
F 65.0 % Mus musculus
Fu 0.006 - Mus musculus
Fu 0.005 - Homo sapiens
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocarboxylate transporter 4 IC50 = 1.0 nM 9.0 Lactate efflux inhibition assay (MDA-MB-231) -
MDA-MB-231 IC50 = 1.0 nM 9.0 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in intracellul... 34382802
NCI-H358 IC50 = 3.0 nM 8.52 Cytotoxicity against human NCI-H358 cells assessed as reduction in intracellular... 34382802
MDA-MB-231 IC50 = 11.0 nM 7.96 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt... 34382802
Monocarboxylate transporter 4 Ki = 11.0 nM 7.96 Fluorescence Cross Correlation Spectroscopy (FCCS) human -
Monocarboxylate transporter 4 Ki = 11.0 nM 7.96 Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1... 34382802
Monocarboxylate transporter 4 IC50 = 77.0 nM 7.11 Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1... 34382802
Monocarboxylate transporter 4 Ki = 252.0 nM 6.6 Fluorescence Cross Correlation Spectroscopy (FCCS) mouse -
Monocarboxylate transporter 2/3 IC50 = 638.0 nM 6.2 Lactate efflux inhibition assay (RT4) -
RT-4 IC50 = 638.0 nM 6.2 Cytotoxicity against human RT-4 cells assessed as reduction in intracellular lac... 34382802
Monocarboxylate transporter 4 IC50 = 1000.0 nM 6.0 Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lac... 34382802
5-hydroxytryptamine receptor 5A Ki = 1625.17 nM 5.79 GPCRScan assay: inhibition of 5-HT5A -
5-hydroxytryptamine receptor 5A Ki = 1621.81 nM 5.79 GPCRScan assay: inhibition of 5-HT5A -
MIA PaCa-2 IC50 = 4720.0 nM 5.33 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... 34382802

Literature References

PubMed DOI Target Context # Activities
34382802 10.1021/acs.jmedchem.1c00448 ADMET 20
34382802 10.1021/acs.jmedchem.1c00448 Monocarboxylate transporter 4 6
- 10.6019/CHEMBL4800726 GABA-A receptor; anion channel 5
- 10.6019/CHEMBL4800726 5-hydroxytryptamine receptor 5A 4
34382802 10.1021/acs.jmedchem.1c00448 MC-38 4
34382802 10.1021/acs.jmedchem.1c00448 No relevant target 4
- 10.6019/CHEMBL4800726 5-hydroxytryptamine receptor 1E 3
- 10.6019/CHEMBL4800726 Vasopressin V1a receptor 3
- 10.6019/CHEMBL4800726 Monocarboxylate transporter 4 3
- 10.6019/CHEMBL4800726 Voltage-gated L-type calcium channel 3
- 10.6019/CHEMBL4800726 Unchecked 3
- 10.6019/CHEMBL4800726 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL4800726 Beta-1 adrenergic receptor 2
- 10.6019/CHEMBL4800726 5-hydroxytryptamine receptor 2B 2
- 10.6019/CHEMBL4800726 5-hydroxytryptamine receptor 3A 2
- 10.6019/CHEMBL4800726 D(1A) dopamine receptor 2
- 10.6019/CHEMBL4800726 D(2) dopamine receptor 2
- 10.6019/CHEMBL4800726 5-hydroxytryptamine receptor 1A 2
- 10.6019/CHEMBL4800726 Kappa-type opioid receptor 2
- 10.6019/CHEMBL4800726 Histamine H2 receptor 2

Data from ChEMBL 36 via Core Engine