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

CHEMBL1548492

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

Basic Information

ChEMBL ID CHEMBL1548492
Phase Preclinical
Structure Type MOL
InChI Key HANQQPWMPODWNH-UHFFFAOYSA-N
3
Targets
15
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
4.01
ALogP
4
HBA
2
HBD
65.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O2
MW 363.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.10

Activity Summary

EC50 11 meas. best 6.32
IC50 4 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.32 5.7743 480.0 7
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.2 6.2 627.0 1
Unchecked
CHEMBL612545
 IC50 5.81 5.1 1550.0 3
BJ
CHEMBL614358
 EC50 5.6 5.5467 2504.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 480.0 nM 6.32 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 610.0 nM 6.21 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 626.0 nM 6.2 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 627.0 nM 6.2 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 729.0 nM 6.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 1550.0 nM 5.81 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
BJ EC50 = 2504.0 nM 5.6 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 2544.0 nM 5.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2720.0 nM 5.57 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 3415.0 nM 5.47 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 4760.0 nM 5.32 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Unchecked IC50 = 6580.0 nM 5.18 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 22947.0 nM 4.64 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 49380.0 nM 4.31 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Literature References

PubMed DOI Target Context # Activities
37975824 10.1021/acs.jmedchem.3c01771 Candida albicans 3

Data from ChEMBL 36 via Core Engine