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Compound Detail

CHEMBL600862

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CCCCC(=O)NC(c1ccc(N(CC)CC)cc1)c1ccc2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL600862
Phase Preclinical
Structure Type MOL
InChI Key WTVLPUWOVVAQKG-UHFFFAOYSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
5.18
ALogP
4
HBA
2
HBD
65.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O2
MW 405.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.11

Activity Summary

EC50 12 meas. best 6.62
IC50 4 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.62 5.7617 241.0 6
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.33 5.7 468.0 2
BJ
CHEMBL614358
 EC50 6.14 5.8367 717.0 3
Jurkat
CHEMBL397
 IC50 5.51 5.51 3120.0 1
Unchecked
CHEMBL612545
 IC50 5.05 5.05 8890.0 1
HEK293
CHEMBL614818
 IC50 4.89 4.675 12980.0 2
Hexokinase HKDC1
CHEMBL1741200
 EC50 4.88 4.88 13300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 241.0 nM 6.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... -
Unchecked EC50 = 405.0 nM 6.39 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 468.0 nM 6.33 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
BJ EC50 = 717.0 nM 6.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 884.0 nM 6.05 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
BJ EC50 = 1795.0 nM 5.75 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2409.0 nM 5.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 3076.0 nM 5.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Jurkat IC50 = 3120.0 nM 5.51 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
Unchecked EC50 = 5525.0 nM 5.26 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
ATP-dependent molecular chaperone HSP82 EC50 = 8599.0 nM 5.07 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked IC50 = 8890.0 nM 5.05 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
HEK293 IC50 = 12980.0 nM 4.89 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
Hexokinase HKDC1 EC50 = 13300.0 nM 4.88 PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... -
Unchecked EC50 = 18103.0 nM 4.74 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
HEK293 IC50 = 35000.0 nM 4.46 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -

Literature References

PubMed DOI Target Context # Activities
20485428 10.1038/nature09099 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine