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Compound Detail

CHEMBL1559811

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CC(C)(C)c1ccc(-c2noc(CCC(=O)NCC3CCCO3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1559811
Phase Preclinical
Structure Type MOL
InChI Key ACRCBASIPXGFCH-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
3.26
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.86
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 C20H27N3O3
MW 357.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.84

Activity Summary

IC50 8 meas. best 6.68
EC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.82 5.93 152.0 2
Unchecked
CHEMBL612545
 IC50 6.68 6.365 210.0 4
HEK293
CHEMBL614818
 IC50 5.81 4.98 1540.0 2
Krueppel-like factor 5
CHEMBL1293249
 IC50 5.74 5.74 1812.0 1
Jurkat
CHEMBL397
 IC50 4.87 4.87 13400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 152.0 nM 6.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 210.0 nM 6.68 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Unchecked IC50 = 230.0 nM 6.64 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Unchecked IC50 = 590.0 nM 6.23 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Unchecked IC50 = 1220.0 nM 5.91 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -
HEK293 IC50 = 1540.0 nM 5.81 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Krueppel-like factor 5 IC50 = 1812.0 nM 5.74 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 9112.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Jurkat IC50 = 13400.0 nM 4.87 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
HEK293 IC50 = 70900.0 nM 4.15 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -

Data from ChEMBL 36 via Core Engine