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Compound Detail

CHEMBL1162485

2-ETHYLHEXANOIC ACID
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CCCCC(CC)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1162485
Name 2-ETHYLHEXANOIC ACID
Phase Preclinical
Structure Type MOL
InChI Key OBETXYAYXDNJHR-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

144.2
MW (Da)
2.29
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H16O2
MW 144.21
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness 0.56

Activity Summary

Ki 8 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.02 5.195 950.0 2
Solute carrier family 22 member 20
CHEMBL5269
 Ki 5.18 5.18 6600.0 2
Solute carrier family 22 member 6
CHEMBL5653
 Ki 4.25 4.245 56234.1 2
Carbonic anhydrase 2
CHEMBL205
 Ki 4.03 4.03 93000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 950.0 nM 6.02 Inhibition of Cryptococcus neoformans Can2 beta-carbonic anhydrase by stopped fl... 21402476
Solute carrier family 22 member 20 Ki = 6606.93 nM 5.18 Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr 17553798
Solute carrier family 22 member 20 Ki = 6600.0 nM 5.18 Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr 17553798
Unchecked Ki = 43100.0 nM 4.37 Inhibition of Candida albicans Nce103 beta-carbonic anhydrase by stopped flow CO... 21402476
Solute carrier family 22 member 6 Ki = 56234.13 nM 4.25 Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr 17553798
Solute carrier family 22 member 6 Ki = 57000.0 nM 4.24 Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr 17553798
Carbonic anhydrase 2 Ki = 93000.0 nM 4.03 Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration... 21402476

Literature References

PubMed DOI Target Context # Activities
21402476 10.1016/j.bmcl.2011.02.057 Unchecked 4
17553798 10.1074/jbc.m703467200 Solute carrier family 22 member 6 2
17553798 10.1074/jbc.m703467200 Solute carrier family 22 member 20 2
17553798 10.1074/jbc.m703467200 Unchecked 1
21402476 10.1016/j.bmcl.2011.02.057 Carbonic anhydrase 1 1
21402476 10.1016/j.bmcl.2011.02.057 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine