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Compound Detail

CHEMBL187926

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CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187926
Phase Preclinical
Structure Type MOL
InChI Key CUYJTAUCYGHYLW-KPKJPENVSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
3.54
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15NO2
MW 265.31
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.62

Activity Summary

IC50 7 meas. best 5.03
EC50 4 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.03 4.76 9400.0 3
Plasmodium falciparum
CHEMBL364
 IC50 5.0 4.98 9900.0 2
HCT-116
CHEMBL394
 EC50 4.96 4.96 11000.0 2
HT-29
CHEMBL384
 EC50 4.89 4.89 13000.0 1
Protein kinase Pfmrk
CHEMBL4090
 IC50 4.77 4.77 17000.0 2
DLD-1
CHEMBL614285
 EC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9400.0 nM 5.03 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
Plasmodium falciparum IC50 = 9900.0 nM 5.0 Antimalarial activity after 24 hrs against chloroquine-resistant Plasmodium falc... 19250824
HCT-116 EC50 = 11000.0 nM 4.96 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36356534
HCT-116 EC50 = 11000.0 nM 4.96 Cytotoxicity against p53-/- human HCT-116 cells assessed as reduction in cell vi... 36356534
Plasmodium falciparum IC50 = 10900.0 nM 4.96 Antimalarial activity after 24 hrs against chloroquine-sensitive Plasmodium falc... 19250824
HT-29 EC50 = 13000.0 nM 4.89 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 36356534
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of human mitochondrial HSP60 expressed in Escherichia coli Rosetta 2 ... 36356534
Protein kinase Pfmrk IC50 = 17000.0 nM 4.77 Inhibition of Plasmodium falciparum cyclin-dependent kinase 15481979
Protein kinase Pfmrk IC50 = 17000.0 nM 4.77 Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia ... 19250824
DLD-1 EC50 = 28000.0 nM 4.55 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability i... 36356534
Unchecked IC50 = 40000.0 nM 4.4 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534

Literature References

PubMed DOI Target Context # Activities
36356534 10.1016/j.bmc.2022.117072 Unchecked 7
19250824 10.1016/j.bmcl.2009.02.042 Plasmodium falciparum 2
36356534 10.1016/j.bmc.2022.117072 HCT-116 2
15481979 10.1021/jm040108f Protein kinase Pfmrk 1
19250824 10.1016/j.bmcl.2009.02.042 Protein kinase Pfmrk 1
19250824 10.1016/j.bmcl.2009.02.042 Unchecked 1
36356534 10.1016/j.bmc.2022.117072 DLD-1 1
36356534 10.1016/j.bmc.2022.117072 HT-29 1
36356534 10.1016/j.bmc.2022.117072 FHC 1

Data from ChEMBL 36 via Core Engine