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Compound Detail

CHEMBL13960

DICHLOROACETIC ACID
🧪 Phase III
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🧪 Phase III

Basic Information

ChEMBL ID CHEMBL13960
Name DICHLOROACETIC ACID
Phase Phase III
Structure Type MOL
InChI Key JXTHNDFMNIQAHM-UHFFFAOYSA-N

Known Names

Bichloracetic acid Bichloroacetic acid Dichloracetic acid Dichlorethanoic acid Dichloroacetate Dichloroacetic acid Dichloroethanoic acid NSC-2654
1
Targets
22
Activities
2
Assay Types
3
PK Parameters
20
Publications
8
Known Names
6
Indications

Molecular Properties

128.9
MW (Da)
0.87
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C2H2Cl2O2
MW 128.94
Aromatic Rings 0
Heavy Atoms 6
NP-Likeness 0.45

Indications

MELAS Syndrome Brain Neoplasms Glioblastoma Head and Neck Neoplasms Neoplasms Hyperglycemia

Activity Summary

IC50 20 meas.
EC50 2 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 4.0 4.0 100000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.3 mL.min-1.kg-1 Homo sapiens
MRT 0.6 hr Homo sapiens
T1/2 0.65 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 100000.0 nM 4.0 In vitro effective concentration in normal human dermal fibroblasts 10465550

Literature References

PubMed DOI Target Context # Activities
10465550 10.1016/s0960-894x(99)00380-7 Mus musculus 6
3599019 10.1021/jm00390a002 No relevant target 6
29150396 10.1016/j.bmcl.2017.10.073 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 5
26653539 10.1021/acs.jmedchem.5b01165 NON-PROTEIN TARGET 5
30597326 10.1016/j.ejmech.2018.12.051 Unchecked 4
18426954 10.1124/dmd.108.020479 ADMET 4
31469962 10.1021/acs.jmedchem.9b00565 NCI-H1299 4
29268130 10.1016/j.ejmech.2017.12.019 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 3
30623649 10.1021/acs.jmedchem.8b01168 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial 3
26653539 10.1021/acs.jmedchem.5b01165 Unchecked 3
30597326 10.1016/j.ejmech.2018.12.051 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 3
26653539 10.1021/acs.jmedchem.5b01165 JVM-2 2
28230989 10.1021/acs.jmedchem.6b01245 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
28230989 10.1021/acs.jmedchem.6b01245 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 2
26653539 10.1021/acs.jmedchem.5b01165 Molecular identity unknown 2
25383915 10.1021/jm5010144 NCI-H1299 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
31469962 10.1021/acs.jmedchem.9b00565 DU-145 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2

Data from ChEMBL 36 via Core Engine