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Compound Detail

CHEMBL301523

PHENYLALANINE
🧪 Phase III
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🧪 Phase III
N[C@@H](Cc1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301523
Name PHENYLALANINE
Phase Phase III
Structure Type MOL
InChI Key COLNVLDHVKWLRT-QMMMGPOBSA-N

Known Names

FEMA NO. 3585 Fenilalanina L-phenylalanine Laevo-phenyl alanine NSC-79477 Phenylalanine
8
Targets
14
Activities
3
Assay Types
30
PK Parameters
20
Publications
6
Known Names
1
Indications

Molecular Properties

165.2
MW (Da)
0.64
ALogP
2
HBA
2
HBD
63.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Year 1980

Extended Properties

Molecular Formula C9H11NO2
MW 165.19
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness 0.48

Indications

Central Nervous System Neoplasms

Activity Summary

IC50 10 meas. best 10.26
Ki 3 meas. best 6.01
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate kinase PKM
CHEMBL1075189
 IC50 10.26 10.26 0.1 1
Voltage-dependent calcium channel subunit alpha-2/delta-1
CHEMBL4676
 Ki 6.01 6.01 977.2 2
Large neutral amino acids transporter small subunit 1
CHEMBL4149
 Ki 4.26 4.26 55000.0 1
Large neutral amino acids transporter small subunit 1
CHEMBL4459
 IC50 4.16 4.16 69000.0 2
E3 ubiquitin-protein ligase XIAP
CHEMBL4198
 IC50 4.1 4.1 80200.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 IC50 4.1 4.05 80200.0 2
Intestinal-type alkaline phosphatase
CHEMBL5695
 IC50 4.1 4.1 80210.0 2
Unchecked
CHEMBL612545
 IC50 4.1 4.1 80210.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 100.0 % Homo sapiens
KA 4.6 uM Homo sapiens
KA 0.013 uM Homo sapiens
KA 1.02 uM Mus musculus
KA 0.07 uM Homo sapiens
KA 0.07 uM Homo sapiens
KA 0.013 uM Homo sapiens
KA 10.93 uM Homo sapiens
KA 0.24 uM Homo sapiens
KA 9.81 uM Homo sapiens
KA 10.45 uM Homo sapiens
Ka 0.07 uM Homo sapiens
Ka 0.013 uM Homo sapiens
Ka 1.23 uM Homo sapiens
KA 0.07 uM Homo sapiens
KA 0.013 uM Homo sapiens
KA 16.3 uM Homo sapiens
KA 1.38 uM Homo sapiens
Ka 0.013 uM Homo sapiens
Ka 70.0 uM Methanothermobacter thermautotrophicus
Ka 86.0 uM Saccharomyces cerevisiae
Ka 0.07 uM Homo sapiens
Ka 0.013 uM Homo sapiens
Ka 34.7 uM Homo sapiens
Ka 36.3 uM Homo sapiens
KA 0.07 uM Homo sapiens
KA 0.013 uM Homo sapiens
KA 70.0 uM Methanothermobacter thermautotrophicus
KA 68.0 uM Methanosarcina thermophila
KA 70.0 uM Methanosarcina thermophila

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate kinase PKM IC50 = 0.055 nM 10.26 Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated ... 38408027
Voltage-dependent calcium channel subunit alpha-2/delta-1 Ki = 980.0 nM 6.01 Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in mu... 16380257
Voltage-dependent calcium channel subunit alpha-2/delta-1 Ki = 977.24 nM 6.01 Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in mu... 16380257
Large neutral amino acids transporter small subunit 1 Ki = 55000.0 nM 4.26 Inhibition of LAT1-mediated L-[14C]leucine uptake in Sprague-Dawley rat brain by... 20466543
Large neutral amino acids transporter small subunit 1 IC50 = 69000.0 nM 4.16 Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed a... 30048132
Large neutral amino acids transporter small subunit 1 IC50 = 69000.0 nM 4.16 Cis-inhibition of human LAT1 expressed in TREx HEK293 cells assessed as inhibiti... 31248771
Intestinal-type alkaline phosphatase IC50 = 80210.0 nM 4.1 Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminesce... 25865133
Intestinal-type alkaline phosphatase IC50 = 80210.0 nM 4.1 Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate p... 27907877
Intestinal-type alkaline phosphatase IC50 = 80200.0 nM 4.1 Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins fol... 29268128
E3 ubiquitin-protein ligase XIAP IC50 = 80200.0 nM 4.1 Inhibition of human IAP expressed in COS7 cells using CDP-star as substrate prei... 30015078
Unchecked IC50 = 80210.0 nM 4.1 Inhibition of calf intestinal alkaline phosphatase 32386855
Intestinal-type alkaline phosphatase IC50 = 100000.0 nM 4.0 Inhibition of human IAP expressed in African green monkey COS7 cell membranes us... 30296687

Literature References

PubMed DOI Target Context # Activities
23324083 10.1021/jm301407k No relevant target 8
6094807 10.1021/jm00378a005 Unchecked 7
6747995 10.1021/jm00374a006 ADMET 6
23324083 10.1021/jm301407k RAW264.7 5
30048132 10.1021/acs.jmedchem.8b01007 Large neutral amino acids transporter small subunit 1 5
11278508 10.1074/jbc.m009462200 Monocarboxylate transporter 10 5
23324083 10.1021/jm301407k Lipopolysaccharide (LPS) 5
6834388 10.1021/jm00358a017 No relevant target 4
23324083 10.1021/jm301407k ADMET 4
3669005 10.1021/jm00394a007 Homo sapiens 4
20373811 10.1021/jm901846t No relevant target 3
20129782 10.1016/j.bmcl.2010.01.054 Carbonic anhydrase 3
23324083 10.1021/jm301407k Escherichia coli 3
18930395 10.1016/j.bmcl.2008.10.005 Unchecked 3
23324083 10.1021/jm301407k Staphylococcus aureus 3
31248771 10.1016/j.bmcl.2019.06.033 Large neutral amino acids transporter small subunit 1 3
16380257 10.1016/j.bmcl.2005.11.108 Voltage-dependent calcium channel subunit alpha-2/delta-1 2
18033297 10.1038/nature05991 Caenorhabditis elegans 2
18294854 10.1016/j.bmc.2008.02.021 Carbonic anhydrase 12 2
3820215 10.1021/jm00386a001 Homo sapiens 2

Data from ChEMBL 36 via Core Engine