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Compound Detail

CHEMBL1256760

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C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256760
Phase Preclinical
Structure Type MOL
InChI Key CYKYBWRSLLXBOW-GDYGHMJCSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

334.5
MW (Da)
3.57
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H34O3
MW 334.50
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 2.32

Activity Summary

IC50 12 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 7.41 6.672 39.0 5
Plasmodium falciparum
CHEMBL364
 IC50 5.0 4.9333 10000.0 6
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.5 4.5 31600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 39.0 nM 7.41 Displacement of [3S]-tert-butylbicyclophosphorothionate (TBPS) from Gamma-aminob... 10966737
GABA-A receptor; anion channel IC50 = 90.0 nM 7.05 In vitro binding affinity to the Gamma-aminobutyric acid A receptor complex in p... 10395481
GABA-A receptor; anion channel IC50 = 192.0 nM 6.72 Inhibition of binding of tert-butyl bicyclophosphorothionate ([35 S]TBPS) at Gam... 11063608
GABA-A receptor; anion channel IC50 = 220.0 nM 6.66 The concentration required to inhibit 50% of binding of [35S]TBPS to Gamma-amino... 9171876
GABA-A receptor; anion channel IC50 = 3050.0 nM 5.52 In vitro binding affinity to the Gamma-aminobutyric acid A receptor complex in a... 10395481
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Glucose-6-phosphate 1-dehydrogenase IC50 = 31600.0 nM 4.5 Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escheric... 22506561

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 6
2160534 10.1021/jm00168a008 Rattus norvegicus 4
10966737 10.1021/jm0002477 GABA-A receptor; alpha-1/beta-2/gamma-2 4
10395481 10.1021/jm9805889 GABA-A receptor; anion channel 3
9171876 10.1021/jm960733n Mus musculus 2
9171876 10.1021/jm960733n GABA-A receptor; anion channel 2
10966737 10.1021/jm0002477 GABA-A receptor; anion channel 1
11063608 10.1021/jm000977e GABA-A receptor; anion channel 1
11063608 10.1021/jm000977e Mus musculus 1
17417631 10.1038/nchembio873 Unchecked 1
22506561 10.1021/jm300317k Glucose-6-phosphate 1-dehydrogenase 1
29223589 10.1016/j.bmcl.2017.11.043 Mus musculus 1
29223589 10.1016/j.bmcl.2017.11.043 GABA-A receptor; anion channel 1

Data from ChEMBL 36 via Core Engine