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Compound Detail

CHEMBL547285

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

Basic Information

ChEMBL ID CHEMBL547285
Phase Preclinical
Structure Type MOL
InChI Key YLHAGZFGLRYNET-UHFFFAOYSA-N
7
Targets
21
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
4.25
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.73
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 C21H22N2O2
MW 334.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.01

Activity Summary

IC50 11 meas. best 6.37
EC50 10 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.46 5.8683 348.0 6
Unchecked
CHEMBL612545
 IC50 6.37 5.38 430.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.15 6.15 715.0 1
Jurkat
CHEMBL397
 IC50 5.6 5.51 2520.0 2
Streptokinase A
CHEMBL1293228
 EC50 5.38 5.38 4162.0 1
HEK293
CHEMBL614818
 IC50 5.23 5.17 5930.0 4
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.18 5.18 6647.0 1
Streptococcus
CHEMBL612313
 EC50 4.83 4.83 14652.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 348.0 nM 6.46 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 430.0 nM 6.37 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked EC50 = 449.0 nM 6.35 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 460.0 nM 6.34 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 588.0 nM 6.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
ATP-dependent molecular chaperone HSP82 EC50 = 715.0 nM 6.15 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 1471.0 nM 5.83 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Jurkat IC50 = 2520.0 nM 5.6 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
Jurkat IC50 = 3790.0 nM 5.42 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
Streptokinase A EC50 = 4162.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
HEK293 IC50 = 5930.0 nM 5.23 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -
Unchecked EC50 = 6341.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
HEK293 IC50 = 6360.0 nM 5.2 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
Streptococcus sp. 'group A' EC50 = 6647.0 nM 5.18 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
HEK293 IC50 = 6940.0 nM 5.16 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
HEK293 IC50 = 8080.0 nM 5.09 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -
Unchecked IC50 = 8630.0 nM 5.06 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Streptococcus EC50 = 14652.0 nM 4.83 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 23562.0 nM 4.63 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 54670.0 nM 4.26 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
20485428 10.1038/nature09099 Plasmodium falciparum 2
20485427 10.1038/nature09107 HepG2 1
20485427 10.1038/nature09107 Unchecked 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Glucose transporter 1

Data from ChEMBL 36 via Core Engine