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Compound Detail

CHEMBL1630845

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O=C(CCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1630845
Phase Preclinical
Structure Type MOL
InChI Key BKBWVGYLVWDHMZ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
2.92
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H30N2O3
MW 322.45
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness -0.29

Activity Summary

IC50 8 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 6.38 6.38 420.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.18 5.2071 658.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 420.0 nM 6.38 Inhibition of human HDAC in HeLa cells by fluorescent activity assay 19223622
Plasmodium falciparum IC50 = 658.0 nM 6.18 Inhibition of HDAC in Plasmodium falciparum 3D7 by fluorescent activity assay 19223622
Plasmodium falciparum IC50 = 6550.0 nM 5.18 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FCB1 a... 19223622
Plasmodium falciparum IC50 = 8115.0 nM 5.09 Antimalarial activity against sPlasmodium falciparum VS/1 assessed as parasite g... 19223622
Plasmodium falciparum IC50 = 9550.0 nM 5.02 Antimalarial activity against Plasmodium falciparum HB3 assessed as parasite gro... 19223622
Plasmodium falciparum IC50 = 9575.0 nM 5.02 Antimalarial activity against Plasmodium falciparum FCR3 assessed as parasite gr... 19223622
Plasmodium falciparum IC50 = 10010.0 nM 5.0 Antimalarial activity against Plasmodium falciparum 7G8 assessed as parasite gro... 19223622
Plasmodium falciparum IC50 = 10950.0 nM 4.96 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 as... 19223622

Literature References

PubMed DOI Target Context # Activities
19223622 10.1128/aac.00729-08 Plasmodium falciparum 8
19223622 10.1128/aac.00729-08 Unchecked 1
19223622 10.1128/aac.00729-08 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine