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Compound Detail

CHEMBL3342756

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CCCCCCCC[C@H]1CCC(=O)c2[nH]c(C)c(OC)c(=O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342756
Phase Preclinical
Structure Type MOL
InChI Key SJWGGIJOUKBIPF-AWEZNQCLSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
4.50
ALogP
3
HBA
1
HBD
59.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H29NO3
MW 319.45
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.87

Activity Summary

IC50 9 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.77 6.77 170.0 1
MCF7
CHEMBL387
 IC50 5.19 5.19 6400.0 1
MDA-MB-231
CHEMBL400
 IC50 5.17 5.17 6700.0 1
A549
CHEMBL392
 IC50 5.08 5.08 8400.0 1
Unchecked
CHEMBL612545
 IC50 5.07 5.07 8600.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.84 4.84 14300.0 1
RAW264.7
CHEMBL612557
 IC50 4.79 4.79 16100.0 1
KB
CHEMBL398
 IC50 4.75 4.75 17700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 170.0 nM 6.77 Antitrypanosomal activity against LacZ expressing Trypanosoma cruzi Tuluhaen C2C... 25314007
MCF7 IC50 = 6400.0 nM 5.19 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 32946697
MDA-MB-231 IC50 = 6700.0 nM 5.17 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 32946697
A549 IC50 = 8400.0 nM 5.08 Antiproliferative activity against human A549 cells assessed as reduction in cel... 32946697
Unchecked IC50 = 8600.0 nM 5.07 Antiproliferative activity against human KB-VIN cells assessed as reduction in c... 32946697
Trypanosoma brucei rhodesiense IC50 = 14300.0 nM 4.84 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 trypoma... 25314007
RAW264.7 IC50 = 16100.0 nM 4.79 Inhibition of NO production in LPS-stimulated mouse RAW264.7 cells preincubated ... 36746775
KB IC50 = 17700.0 nM 4.75 Antiproliferative activity against human KB cells assessed as reduction in cell ... 32946697

Literature References

PubMed DOI Target Context # Activities
36746775 10.1021/acs.jnatprod.2c00861 RAW264.7 4
32946697 10.1021/acs.jnatprod.0c00454 Unchecked 2
36746775 10.1021/acs.jnatprod.2c00861 Unchecked 2
32946697 10.1021/acs.jnatprod.0c00454 MDA-MB-231 2
26848627 10.1021/acs.jnatprod.5b00896 Candida albicans 2
26848627 10.1021/acs.jnatprod.5b00896 Candida tropicalis 1
32946697 10.1021/acs.jnatprod.0c00454 A549 1
26848627 10.1021/acs.jnatprod.5b00896 Unchecked 1
26848627 10.1021/acs.jnatprod.5b00896 HeLa 1
26848627 10.1021/acs.jnatprod.5b00896 Staphylococcus aureus 1
26848627 10.1021/acs.jnatprod.5b00896 Nakaseomyces glabratus 1
26848627 10.1021/acs.jnatprod.5b00896 Pichia kudriavzevii 1
25314007 10.1021/np5006554 Trypanosoma brucei brucei 1
26848627 10.1021/acs.jnatprod.5b00896 Candida parapsilosis 1
26848627 10.1021/acs.jnatprod.5b00896 Saccharomyces cerevisiae 1
26848627 10.1021/acs.jnatprod.5b00896 Pseudomonas aeruginosa 1
26848627 10.1021/acs.jnatprod.5b00896 Escherichia coli 1
25314007 10.1021/np5006554 Unchecked 1
25314007 10.1021/np5006554 L6 1
25314007 10.1021/np5006554 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine