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Compound Detail

CHEMBL526034

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CN(C)Cc1c(O)ccc2oc(Cc3ccccc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL526034
Phase Preclinical
Structure Type MOL
InChI Key IIHQWGVGNVVDIB-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

281.4
MW (Da)
3.79
ALogP
3
HBA
1
HBD
36.6
PSA (Ų)
0.79
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 C18H19NO2
MW 281.36
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.13

Activity Summary

IC50 5 meas. best 5.0
EC50 3 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.23 6.945 59.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.0 5.0 10000.0 1
Neuropeptide Y receptor type 1
CHEMBL4777
 EC50 4.83 4.83 14724.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 4.7 4.7 20000.0 1
SQ20B
CHEMBL614939
 IC50 4.48 4.48 33000.0 1
HCC 2998
CHEMBL613855
 IC50 4.4 4.4 40000.0 1
HOP-92
CHEMBL613889
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 59.0 nM 7.23 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 218.6 nM 6.66 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
NON-PROTEIN TARGET IC50 = 10000.0 nM 5.0 Cytotoxicity against human 786-O cells 24445311
Neuropeptide Y receptor type 1 EC50 = 14724.0 nM 4.83 PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high-throughput sc... -
RAC-alpha serine/threonine-protein kinase IC50 = 20000.0 nM 4.7 Inhibition of Akt/mTOR in human 786-O cells assessed as inhibition of nuclear ex... 24445311
SQ20B IC50 = 33000.0 nM 4.48 Cytotoxicity against human SQ20B cells after 72 hrs by MTT assay 24445311
HOP-92 IC50 = 40000.0 nM 4.4 Cytotoxicity against human HOP92 cells after 72 hrs by MTT assay 24445311
HCC 2998 IC50 = 40000.0 nM 4.4 Cytotoxicity against human HCC2998 cells after 72 hrs by MTT assay 24445311

Literature References

PubMed DOI Target Context # Activities
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1
24445311 10.1016/j.ejmech.2013.12.020 NON-PROTEIN TARGET 1
24445311 10.1016/j.ejmech.2013.12.020 RAC-alpha serine/threonine-protein kinase 1
24445311 10.1016/j.ejmech.2013.12.020 HOP-92 1
24445311 10.1016/j.ejmech.2013.12.020 SQ20B 1
24445311 10.1016/j.ejmech.2013.12.020 HCC 2998 1

Data from ChEMBL 36 via Core Engine