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Compound Detail

CHEMBL1303766

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CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1303766
Phase Preclinical
Structure Type MOL
InChI Key WHCPTFFIERCDSB-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

261.3
MW (Da)
2.34
ALogP
4
HBA
1
HBD
70.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15NO4
MW 261.28
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.57

Activity Summary

IC50 3 meas. best 6.6
EC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocarboxylate transporter 4
CHEMBL2073663
 IC50 6.6 6.335 250.0 2
Monocarboxylate transporter 1
CHEMBL4360
 IC50 6.07 6.07 860.0 1
SiHa
CHEMBL612542
 EC50 5.75 5.75 1800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Mus musculus
Cmax - - Mus musculus
t1/2 - - Mus musculus
T1/2 2.0 hr Homo sapiens
T1/2 1.0 hr Homo sapiens
T1/2 0.8333 hr Mus musculus
Tmax - - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocarboxylate transporter 4 IC50 = 250.0 nM 6.6 Inhibition of MCT4-mediated [14C]-lactate uptake in human SiHa cells in lactate-... 24095010
Monocarboxylate transporter 4 IC50 = 860.0 nM 6.07 Inhibition of MCT4-mediated [14C]-lactate uptake in human SiHa cells in lactate-... 24095010
Monocarboxylate transporter 1 IC50 = 860.0 nM 6.07 Inhibition of MCT1 in human SiHa cells by lactate reporter assay 38308950
SiHa EC50 = 1800.0 nM 5.75 Cytotoxicity against human SiHa cells in lactate-containing medium after 72 hrs ... 24095010

Literature References

PubMed DOI Target Context # Activities
24095010 10.1016/j.bmc.2013.09.010 SiHa 7
24095010 10.1016/j.bmc.2013.09.010 Mus musculus 6
24095010 10.1016/j.bmc.2013.09.010 Monocarboxylate transporter 4 3
24095010 10.1016/j.bmc.2013.09.010 No relevant target 3
24095010 10.1016/j.bmc.2013.09.010 Plasma 2
- 10.6019/CHEMBL3301361 No relevant target 1
38308950 10.1016/j.ejmech.2024.116170 Monocarboxylate transporter 1 1
37602711 10.1021/acs.jmedchem.3c00954 MDA-MB-231 1
34626786 10.1016/j.bmcl.2021.128411 MCF-10A 1
34626786 10.1016/j.bmcl.2021.128411 WiDr 1
34626786 10.1016/j.bmcl.2021.128411 4T1 1
34626786 10.1016/j.bmcl.2021.128411 MDA-MB-231 1
28666736 10.1016/j.bmcl.2017.06.048 MDA-MB-231 1
28666736 10.1016/j.bmcl.2017.06.048 MCF7 1
28666736 10.1016/j.bmcl.2017.06.048 SK-HEP1 1
28666736 10.1016/j.bmcl.2017.06.048 HepG2 1
21872365 10.1016/j.ejmech.2011.07.017 Amine oxidase [flavin-containing] A 1
24095010 10.1016/j.bmc.2013.09.010 Liver 1
24095010 10.1016/j.bmc.2013.09.010 Liver microsomes 1
24095010 10.1016/j.bmc.2013.09.010 Hepatocyte 1

Data from ChEMBL 36 via Core Engine