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Compound Detail

CHEMBL593430

ATAGABALIN
🧪 Phase II
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🧪 Phase II
C[C@H]1CC(CN)(CC(=O)O)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL593430
Name ATAGABALIN
Phase Phase II
Structure Type MOL
InChI Key IUVMAUQEZFTTFB-YUMQZZPRSA-N

Known Names

Atagabalin Atagabalina Atagabaline PD 0200390 PD-0200,390 PD-0200390 PD0200390
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
5
Publications
7
Known Names
1
Indications
1
Mechanisms

Molecular Properties

185.3
MW (Da)
1.47
ALogP
2
HBA
2
HBD
63.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -gab-
USAN Year 2009

Extended Properties

Molecular Formula C10H19NO2
MW 185.27
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.95

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Voltage-gated calcium channel modulator MODULATOR Voltage-gated calcium channel ✓ ✓

Indications

Sleep Initiation and Maintenance Disorders

Activity Summary

IC50 3 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent calcium channel alpha2delta subunit
CHEMBL3985
 IC50 7.66 7.66 22.0 1
Unchecked
CHEMBL612545
 IC50 7.66 6.33 22.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 4.0 mL.min-1.kg-1 Rattus norvegicus
F 87.0 % Rattus norvegicus
T1/2 2.4 hr Rattus norvegicus
Tmax 1.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-dependent calcium channel alpha2delta subunit IC50 = 22.0 nM 7.66 Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral ... 20005103
Unchecked IC50 = 22.0 nM 7.66 Displacement of [3H]gabapentin from Voltage-dependent calcium channel subunit al... 19910190
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of L-type amino acid transporter expressed in CHO cells assessed as i... 20005103

Literature References

PubMed DOI Target Context # Activities
19910190 10.1016/j.bmcl.2009.10.121 Rattus norvegicus 9
20005103 10.1016/j.bmcl.2009.11.118 Voltage-dependent calcium channel alpha2delta subunit 1
20005103 10.1016/j.bmcl.2009.11.118 Unchecked 1
19910190 10.1016/j.bmcl.2009.10.121 Unchecked 1
19910190 10.1016/j.bmcl.2009.10.121 No relevant target 1

Data from ChEMBL 36 via Core Engine