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Compound Detail

CHEMBL601768

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CCCC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL601768
Phase Preclinical
Structure Type MOL
InChI Key WUYUBRRFSCEXCC-UHFFFAOYSA-N
10
Targets
23
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

354.8
MW (Da)
4.60
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19ClN2O2
MW 354.84
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.12

Activity Summary

EC50 14 meas. best 6.77
IC50 9 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.77 6.655 170.5 2
Plasmodium yoelii
CHEMBL612889
 IC50 6.72 6.72 190.2 1
Unchecked
CHEMBL612545
 EC50 6.65 5.9767 226.0 6
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.26 5.525 543.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.67 5.67 2165.0 1
Jurkat
CHEMBL397
 IC50 5.55 5.465 2840.0 2
HEK293
CHEMBL614818
 IC50 5.43 5.22 3720.0 4
Streptokinase A
CHEMBL1293228
 EC50 5.14 5.14 7205.0 1
Streptococcus
CHEMBL612313
 EC50 4.52 4.52 30062.0 1
Serine/threonine-protein phosphatase
CHEMBL1293271
 EC50 4.34 4.34 45383.0 1
Unchecked
CHEMBL612545
 IC50 4.21 4.21 62270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 170.5 nM 6.77 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium yoelii IC50 = 190.2 nM 6.72 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Unchecked EC50 = 226.0 nM 6.65 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Plasmodium falciparum EC50 = 287.6 nM 6.54 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Unchecked EC50 = 365.0 nM 6.44 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 380.0 nM 6.42 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 425.0 nM 6.37 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
ATP-dependent molecular chaperone HSP82 EC50 = 543.0 nM 6.26 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Streptococcus sp. 'group A' EC50 = 2165.0 nM 5.67 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Jurkat IC50 = 2840.0 nM 5.55 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
HEK293 IC50 = 3720.0 nM 5.43 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
Jurkat IC50 = 4130.0 nM 5.38 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
HEK293 IC50 = 4230.0 nM 5.37 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
Unchecked EC50 = 5770.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Streptokinase A EC50 = 7205.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
HEK293 IC50 = 8630.0 nM 5.06 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -
HEK293 IC50 = 9550.0 nM 5.02 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -
ATP-dependent molecular chaperone HSP82 EC50 = 16126.0 nM 4.79 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked EC50 = 18042.0 nM 4.74 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Streptococcus EC50 = 30062.0 nM 4.52 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Literature References

PubMed DOI Target Context # Activities
22096101 10.1126/science.1211936 Plasmodium yoelii 3
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine