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Compound Detail

CHEMBL1269411

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CCCCCCCCCCCCCCC#CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1269411
Phase Preclinical
Structure Type MOL
InChI Key VHVMWCWIYITOLN-UHFFFAOYSA-N
9
Targets
12
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

266.4
MW (Da)
5.17
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H30O2
MW 266.42
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 0.79

Activity Summary

Ki 6 meas. best 5.68
IC50 5 meas. best 4.83
EC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enoyl-[acyl-carrier-protein] reductase [NADH]
CHEMBL1849
 Ki 5.68 5.68 2100.0 1
Enoyl-acyl-carrier protein reductase
CHEMBL4150
 Ki 5.59 5.565 2580.0 2
Fatty acid synthase
CHEMBL4512
 Ki 5.32 5.32 4800.0 1
3-oxoacyl-acyl-carrier protein reductase
CHEMBL4513
 Ki 5.22 5.03 6000.0 2
Leishmania infantum
CHEMBL612848
 IC50 4.83 4.83 14900.0 1
Leishmania donovani
CHEMBL367
 IC50 4.75 4.75 17800.0 1
DNA topoisomerase type IB small subunit
CHEMBL2150834
 EC50 4.54 4.54 28700.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.1 4.1 80000.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.08 4.08 83600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enoyl-[acyl-carrier-protein] reductase [NADH] Ki = 2100.0 nM 5.68 Inhibition of Mycobacterium tuberculosis inhA 20855214
Enoyl-acyl-carrier protein reductase Ki = 2580.0 nM 5.59 Non-competitive inhibition of Plasmodium falciparum FabI using NADH as cofactor ... 20855214
Enoyl-acyl-carrier protein reductase Ki = 2900.0 nM 5.54 Non-competitive inhibition of Plasmodium falciparum FabI using crotonyl-CoA as s... 20855214
Fatty acid synthase Ki = 4800.0 nM 5.32 Competitive inhibition of Plasmodium falciparum FabZ using crotonyl-CoA as subst... 20855214
3-oxoacyl-acyl-carrier protein reductase Ki = 6000.0 nM 5.22 Non-competitive inhibition of Plasmodium falciparum FabG using NADH as cofactor ... 20855214
3-oxoacyl-acyl-carrier protein reductase Ki = 14300.0 nM 4.84 Competitive inhibition of Plasmodium falciparum FabG using acetoacetyl-CoA as su... 20855214
Leishmania infantum IC50 = 14900.0 nM 4.83 Antileishmanial activity against Leishmania infantum promastigotes assessed as t... 22932312
Leishmania donovani IC50 = 17800.0 nM 4.75 Antiprotozoal activity against Leishmania donovani axenic amastigotes 22932312
DNA topoisomerase type IB small subunit EC50 = 28700.0 nM 4.54 Inhibition of Leishmania donovani topoisomerase 1B-mediated relaxation of superc... 22932312
Trypanosoma cruzi IC50 = 80000.0 nM 4.1 Antiprotozoal activity against intracellular Trypanosoma cruzi amastigotes in ra... 22932312
Trypanosoma brucei rhodesiense IC50 = 83600.0 nM 4.08 Antiprotozoal activity against Trypanosoma brucei rhodesiense bloodstream forms 22932312

Literature References

PubMed DOI Target Context # Activities
26483137 10.1016/j.bmcl.2015.10.022 Staphylococcus aureus 17
26483137 10.1016/j.bmcl.2015.10.022 ADMET 8
25103602 10.1016/j.bmcl.2014.07.050 Unchecked 3
20855214 10.1016/j.bmc.2010.08.055 Enoyl-acyl-carrier protein reductase 3
20855214 10.1016/j.bmc.2010.08.055 3-oxoacyl-acyl-carrier protein reductase 3
22932312 10.1016/j.bmcl.2012.08.019 DNA topoisomerase type IB small subunit 3
20855214 10.1016/j.bmc.2010.08.055 Plasmodium yoelii 2
26483137 10.1016/j.bmcl.2015.10.022 Escherichia coli 2
22932312 10.1016/j.bmcl.2012.08.019 Unchecked 2
22932312 10.1016/j.bmcl.2012.08.019 Leishmania infantum 2
20855214 10.1016/j.bmc.2010.08.055 Fatty acid synthase 2
20855214 10.1016/j.bmc.2010.08.055 HepG2 1
22932312 10.1016/j.bmcl.2012.08.019 Trypanosoma brucei rhodesiense 1
22932312 10.1016/j.bmcl.2012.08.019 Trypanosoma cruzi 1
22932312 10.1016/j.bmcl.2012.08.019 Leishmania donovani 1
22932312 10.1016/j.bmcl.2012.08.019 L6 1
20855214 10.1016/j.bmc.2010.08.055 L6 1
20855214 10.1016/j.bmc.2010.08.055 Leishmania donovani 1
26483137 10.1016/j.bmcl.2015.10.022 DNA gyrase 1
20855214 10.1016/j.bmc.2010.08.055 Trypanosoma brucei rhodesiense 1

Data from ChEMBL 36 via Core Engine