Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL600694

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1C/C(=C/c2ccncc2)C(=O)/C(=C/c2ccncc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL600694
Phase Preclinical
Structure Type MOL
InChI Key VUTXFBWRJVXOIR-BQWARBPISA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
3.94
ALogP
3
HBA
0
HBD
42.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O
MW 290.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.20

Activity Summary

EC50 8 meas. best 6.54
IC50 4 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.54 6.035 291.0 4
Plasmodium falciparum
CHEMBL364
 EC50 6.0 5.96 990.0 2
Unchecked
CHEMBL612545
 IC50 5.86 5.1125 1390.0 4
Unchecked
CHEMBL612545
 EC50 5.65 5.27 2232.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 291.0 nM 6.54 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Plasmodium falciparum EC50 = 990.0 nM 6.0 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
BJ EC50 = 1010.0 nM 6.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 1098.0 nM 5.96 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Plasmodium falciparum EC50 = 1207.0 nM 5.92 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Unchecked IC50 = 1390.0 nM 5.86 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 2232.0 nM 5.65 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2300.0 nM 5.64 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 5700.0 nM 5.24 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 8390.0 nM 5.08 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked EC50 = 12900.0 nM 4.89 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits that enhance the survi... -
Unchecked IC50 = 54000.0 nM 4.27 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

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

Data from ChEMBL 36 via Core Engine