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Compound Detail

CHEMBL1448282

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

Basic Information

ChEMBL ID CHEMBL1448282
Phase Preclinical
Structure Type MOL
InChI Key VINGTFWNMOXCNQ-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
3.86
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O2
MW 320.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.15

Activity Summary

IC50 6 meas. best 6.14
EC50 3 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.32 5.95 481.0 3
Unchecked
CHEMBL612545
 IC50 6.14 5.6233 730.0 3
Jurkat
CHEMBL397
 IC50 5.49 5.49 3260.0 1
HEK293
CHEMBL614818
 IC50 5.15 5.02 7020.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 481.0 nM 6.32 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 687.0 nM 6.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 730.0 nM 6.14 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 1619.0 nM 5.79 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Jurkat IC50 = 3260.0 nM 5.49 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
Unchecked EC50 = 4301.0 nM 5.37 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
HEK293 IC50 = 7020.0 nM 5.15 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
Unchecked IC50 = 11600.0 nM 4.94 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
HEK293 IC50 = 12880.0 nM 4.89 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -

Literature References

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

Data from ChEMBL 36 via Core Engine