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Compound Detail

CHEMBL1044

PHENYLACETIC ACID
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O=C(O)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1044
Name PHENYLACETIC ACID
Phase Preclinical
Structure Type MOL
InChI Key WLJVXDMOQOGPHL-UHFFFAOYSA-N

Known Names

FEMA NO. 2878 NSC-125718 Phenylacetic acid Phenylacetic acid component of antineoplaston as 2-1 Phenylacetic acid component of antineoplaston as2-1 Phenylacetic acid component of astugenal
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
20
Publications
6
Known Names

Molecular Properties

136.2
MW (Da)
1.31
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C8H8O2
MW 136.15
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness -0.16

Activity Summary

IC50 1 meas. best 4.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 4.02 4.02 96000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 1300.0 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B1 IC50 = 96000.0 nM 4.02 Inhibition of aldose reductase 17870536

Literature References

PubMed DOI Target Context # Activities
25913862 10.1016/j.bmc.2015.04.016 Tyrosinase 6
20014752 10.1021/tx900326k Hepatotoxicity 3
35080396 10.1021/acs.jmedchem.1c01684 Unchecked 2
33848153 10.1021/acs.jmedchem.1c00124 Unchecked 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
31257875 10.1021/acs.jmedchem.9b00270 MC3T3-E1 2
894678 10.1021/jm00218a017 No relevant target 2
20307077 10.1021/np900528m L6 1
36262388 10.1021/acsmedchemlett.2c00272 Histone deacetylase 2 1
31257875 10.1021/acs.jmedchem.9b00270 Unchecked 1
22577085 10.1124/dmd.112.046102 Hepatocyte 1
10476877 10.1016/s0960-894x(99)00403-5 Tyrosine-protein kinase Lck 1
20307077 10.1021/np900528m Plasmodium falciparum 1
19817384 10.1021/jm900823s Unchecked 1
18572410 10.1016/j.bmc.2008.06.008 Serum paraoxonase/arylesterase 1 1
19056282 10.1016/j.bmc.2008.11.040 ADMET 1
8691214 10.1021/np50126a026 Unchecked 1
17300161 10.1021/jm0611105 ADMET 1
17300161 10.1021/jm0611105 No relevant target 1
17870536 10.1016/j.bmc.2007.08.019 Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine