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Compound Detail

CHEMBL1313520

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CC(C)(C)c1ccc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1313520
Phase Preclinical
Structure Type MOL
InChI Key VAODZZBDMCCPGO-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
4.00
ALogP
5
HBA
1
HBD
80.9
PSA (Ų)
0.75
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 C20H22N4O2
MW 350.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.28

Activity Summary

IC50 6 meas. best 6.98
EC50 3 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Krueppel-like factor 5
CHEMBL1293249
 IC50 6.98 6.98 104.3 1
Unchecked
CHEMBL612545
 IC50 6.8 6.53 160.0 2
Unchecked
CHEMBL612545
 EC50 6.49 6.1767 321.0 3
Jurkat
CHEMBL397
 IC50 6.36 6.36 435.0 1
HEK293
CHEMBL614818
 IC50 6.33 5.51 470.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Krueppel-like factor 5 IC50 = 104.29 nM 6.98 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked IC50 = 160.0 nM 6.8 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Unchecked EC50 = 321.0 nM 6.49 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Jurkat IC50 = 435.0 nM 6.36 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 470.0 nM 6.33 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Unchecked IC50 = 550.0 nM 6.26 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -
Unchecked EC50 = 774.0 nM 6.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 1182.0 nM 5.93 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
HEK293 IC50 = 20500.0 nM 4.69 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -

Data from ChEMBL 36 via Core Engine