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Compound Detail

CHEMBL210952

ELTANOLONE
🧪 Phase II
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🧪 Phase II
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210952
Name ELTANOLONE
Phase Phase II
Structure Type MOL
InChI Key AURFZBICLPNKBZ-YZRLXODZSA-N

Known Names

Eltanolona Eltanolone KABI 2213 KABI-2213 NSC-82867 Pregnan-3.alpha.-ol-20-one Pregnanolone SKF-6455
4
Targets
12
Activities
2
Assay Types
4
PK Parameters
20
Publications
8
Known Names

Molecular Properties

318.5
MW (Da)
4.60
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -olone

Extended Properties

Molecular Formula C21H34O2
MW 318.50
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.21

Activity Summary

IC50 9 meas. best 7.36
EC50 3 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 7.36 7.1043 44.0 7
Xenopus laevis
CHEMBL613478
 EC50 7.22 6.87 60.0 2
Unchecked
CHEMBL612545
 IC50 7.15 6.615 71.0 2
GABA-A receptor; anion channel
CHEMBL2094133
 EC50 5.93 5.93 1174.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 22.0 mL.min-1.kg-1 Homo sapiens
Fu 0.01 - Homo sapiens
MRT 1.5 hr Homo sapiens
T1/2 4.7 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 44.0 nM 7.36 Allosteric modulation of [35S]TBPS binding to Gamma-aminobutyric acid A receptor... 9016329
Xenopus laevis EC50 = 60.0 nM 7.22 Anesthetic effect in Xenopus laevis assessed as loss of righting response 17434649
GABA-A receptor; anion channel IC50 = 71.0 nM 7.15 Displacement of [3S]-tert-butylbicyclophosphorothionate (TBPS) from Gamma-aminob... 10966737
GABA-A receptor; anion channel IC50 = 71.0 nM 7.15 Non-competitive displacement of [35S]TBPS from picrotoxin binding site found in ... 14640542
GABA-A receptor; anion channel IC50 = 71.0 nM 7.15 Displacement of [35S]TBPS from picrotoxin site of GABA-A receptor of rat brain m... 15828844
GABA-A receptor; anion channel IC50 = 71.0 nM 7.15 Displacement of [35S]TBPS from GABA-A receptor in rat brain membrane 16854065
Unchecked IC50 = 71.0 nM 7.15 Displacement of [35S]TPBS from GABAA receptor in rat brain 17434649
GABA-A receptor; anion channel IC50 = 117.0 nM 6.93 The concentration required to inhibit 50% of binding of [35S]TBPS to Gamma-amino... 9171876
GABA-A receptor; anion channel IC50 = 145.0 nM 6.84 Inhibition of binding of tert-butyl bicyclophosphorothionate ([35 S]TBPS) at Gam... 11063608
Xenopus laevis EC50 = 300.0 nM 6.52 Anesthetic effect in Xenopus laevis assessed as loss of swimming response 17434649
Unchecked IC50 = 830.0 nM 6.08 Displacement of [3H]TBOB from GABAA receptor in Sprague-Dawley rat cerebral cort... 18262792
GABA-A receptor; anion channel EC50 = 1174.9 nM 5.93 Increase in [3H]flunitrazepam binding to GABA-A receptor in mouse embryo cortica... 16722640

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
20656485 10.1016/j.bmcl.2010.06.137 Aldo-keto reductase family 1 member C1 6
17434649 10.1016/j.ejmech.2007.02.017 Unchecked 5
14640542 10.1021/jm030302m Unchecked 5
10966737 10.1021/jm0002477 GABA-A receptor; alpha-1/beta-2/gamma-2 4
16854065 10.1021/jm0602920 GABA-A receptor; alpha-1/beta-2/gamma-2 4
18426954 10.1124/dmd.108.020479 ADMET 4
14640542 10.1021/jm030302m GABA-A receptor; alpha-1/beta-2/gamma-2 4
15828844 10.1021/jm049027+ GABA-A receptor; alpha-1/beta-2/gamma-2 4
17434649 10.1016/j.ejmech.2007.02.017 Xenopus laevis 2
16854065 10.1021/jm0602920 Xenopus laevis 2
16722640 10.1021/jm060002f GABA-A receptor; anion channel 2
15828844 10.1021/jm049027+ NON-PROTEIN TARGET 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
8863799 10.1021/jm960304p Rattus norvegicus 2
9171876 10.1021/jm960733n GABA-A receptor; anion channel 2
9171876 10.1021/jm960733n Mus musculus 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
29223589 10.1016/j.bmcl.2017.11.043 GABA-A receptor; anion channel 1

Data from ChEMBL 36 via Core Engine