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Compound Detail

CHEMBL5620086

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C[C@@H]1CC[C@H]2[C@@H](C)C(OCC(=O)NO)C[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5620086
Phase Preclinical
Structure Type MOL
InChI Key IWKKINJQPWYWBO-ZLISZICVSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
2.17
ALogP
6
HBA
2
HBD
86.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H29NO6
MW 355.43
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 2.61

Activity Summary

IC50 10 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.72 8.72 1.9 3
HPBALL
CHEMBL4296435
 IC50 6.82 6.82 150.0 1
NALM-6
CHEMBL614187
 IC50 6.82 6.82 150.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.73 6.73 187.0 1
MOLM-13
CHEMBL3706572
 IC50 6.16 6.16 690.0 1
HL-60
CHEMBL383
 IC50 6.16 6.16 690.0 2
K562
CHEMBL385
 IC50 6.16 6.16 690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.9 nM 8.72 Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as reduction ... 37875056
Plasmodium falciparum IC50 = 1.9 nM 8.72 Antiplasmodial activity against Plasmodium falciparum Dd2 assessed as reduction ... 37875056
Plasmodium falciparum IC50 = 1.9 nM 8.72 Antiplasmodial activity against artemisinin-resistant Plasmodium falciparum Dd2 ... 37875056
HPBALL IC50 = 150.0 nM 6.82 Cytotoxicity against human HPBALL cells assessed as reduction in cell viability ... 37875056
NALM-6 IC50 = 150.0 nM 6.82 Cytotoxicity against human NALM-6 cells assessed as reduction in cell viability ... 37875056
Histone deacetylase 6 IC50 = 187.0 nM 6.73 Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC as fluorogenic s... 37875056
HL-60 IC50 = 690.0 nM 6.16 Cytotoxicity against human HL-60 cells assessed as reduction in cell viability i... 37875056
K562 IC50 = 690.0 nM 6.16 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 37875056
HL-60 IC50 = 690.0 nM 6.16 Cytotoxicity against human HL-60 cells assessed as reduction in cell viability i... 37875056
MOLM-13 IC50 = 690.0 nM 6.16 Antiproliferative activity against human MOLM-13 cells assessed as reduction in ... 37875056

Literature References

PubMed DOI Target Context # Activities
37875056 10.1016/j.ejmech.2023.115879 Plasmodium falciparum 3
37875056 10.1016/j.ejmech.2023.115879 HL-60 2
37875056 10.1016/j.ejmech.2023.115879 K562 1
37875056 10.1016/j.ejmech.2023.115879 HPBALL 1
37875056 10.1016/j.ejmech.2023.115879 NALM-6 1
37875056 10.1016/j.ejmech.2023.115879 MOLM-13 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine