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Compound Detail

CHEMBL3353926

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CC(=O)SCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353926
Phase Preclinical
Structure Type MOL
InChI Key QGYPCQAYENIOOF-DLBZAZTESA-N
8
Targets
10
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
2.23
ALogP
5
HBA
3
HBD
104.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N3O4S
MW 405.52
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.36

Activity Summary

IC50 10 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 8.3 7.5 5.0 2
NCI-H460
CHEMBL396
 IC50 7.18 7.17 66.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.12 7.12 75.0 1
L6
CHEMBL614793
 IC50 6.72 6.72 189.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.68 5.68 2100.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.6 5.6 2510.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.18 5.18 6570.0 1
Giardia intestinalis
CHEMBL612652
 IC50 5.09 5.09 8110.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.045 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 5.0 nM 8.3 Inhibition of HDAC-mediated histone H4 deacetylation in human NCI-H460 cells aft... 25233084
NCI-H460 IC50 = 66.0 nM 7.18 Cytotoxicity against human NCI-H460 cells 25563890
NCI-H460 IC50 = 70.0 nM 7.16 Cytotoxicity against human NCI-H460 cells after 24 hrs by SRB assay 25233084
NON-PROTEIN TARGET IC50 = 75.0 nM 7.12 Cytotoxicity against human HCT116 cells after 24 hrs by SRB assay 25233084
L6 IC50 = 189.0 nM 6.72 Cytotoxicity against rat L6 cells 25563890
Histone deacetylase IC50 = 200.0 nM 6.7 Inhibition of HDAC-mediated tubulin deacetylation in human NCI-H460 cells after ... 25233084
Trypanosoma cruzi IC50 = 2100.0 nM 5.68 Antiprotozoan activity against Trypanosoma cruzi Tulahuen C4 amastigotes 25563890
Trypanosoma brucei rhodesiense IC50 = 2510.0 nM 5.6 Antiprotozoan activity against Trypanosoma brucei rhodesiense STIB 900 trypomast... 25563890
Plasmodium falciparum IC50 = 6570.0 nM 5.18 Antiprotozoan activity against Plasmodium falciparum NF54 IEF forms 25563890
Giardia intestinalis IC50 = 8110.0 nM 5.09 Antiprotozoan activity against Giardia lamblia G1 25563890

Literature References

PubMed DOI Target Context # Activities
25563890 10.1016/j.bmcl.2014.12.051 Leishmania donovani 2
25233084 10.1021/jm5008209 NON-PROTEIN TARGET 2
25233084 10.1021/jm5008209 Histone deacetylase 2
25233084 10.1021/jm5008209 Hepatocyte 2
25233084 10.1021/jm5008209 ADMET 2
25233084 10.1021/jm5008209 Mus musculus 2
32679451 10.1016/j.ejmech.2020.112628 MV4-11 1
25563890 10.1016/j.bmcl.2014.12.051 NCI-H460 1
32679451 10.1016/j.ejmech.2020.112628 MDA-MB-436 1
32679451 10.1016/j.ejmech.2020.112628 SK-OV-3 1
32679451 10.1016/j.ejmech.2020.112628 NCI-H1975 1
32679451 10.1016/j.ejmech.2020.112628 HCT-116 1
25233084 10.1021/jm5008209 No relevant target 1
25233084 10.1021/jm5008209 A2780 1
25233084 10.1021/jm5008209 NCI-H460 1
25563890 10.1016/j.bmcl.2014.12.051 L6 1
25563890 10.1016/j.bmcl.2014.12.051 Giardia intestinalis 1
25563890 10.1016/j.bmcl.2014.12.051 Plasmodium falciparum 1
25563890 10.1016/j.bmcl.2014.12.051 Trypanosoma cruzi 1
25563890 10.1016/j.bmcl.2014.12.051 Trypanosoma brucei rhodesiense 1

Data from ChEMBL 36 via Core Engine