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Compound Detail

CHEMBL592600

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

Basic Information

ChEMBL ID CHEMBL592600
Phase Preclinical
Structure Type MOL
InChI Key MWQWZIWMSWUMLW-UHFFFAOYSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
4.29
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.75
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 C21H22N2O2
MW 334.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.76

Activity Summary

EC50 7 meas. best 6.47
IC50 6 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.47 5.8425 337.0 4
BJ
CHEMBL614358
 EC50 6.02 5.5767 958.0 3
Unchecked
CHEMBL612545
 IC50 5.87 5.2567 1364.0 3
Jurkat
CHEMBL397
 IC50 5.58 5.58 2600.0 1
HEK293
CHEMBL614818
 IC50 5.28 4.765 5240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 337.0 nM 6.47 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 424.0 nM 6.37 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
BJ EC50 = 958.0 nM 6.02 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 1364.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
BJ EC50 = 2288.0 nM 5.64 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Jurkat IC50 = 2600.0 nM 5.58 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
Unchecked IC50 = 3060.0 nM 5.51 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 3642.0 nM 5.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
HEK293 IC50 = 5240.0 nM 5.28 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
Unchecked EC50 = 8182.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 8471.0 nM 5.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 40700.0 nM 4.39 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
HEK293 IC50 = 56100.0 nM 4.25 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