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Compound Detail

CHEMBL1600399

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COC(=O)C1=C(CN2CCCc3ccccc32)NC(=O)NC1c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1600399
Phase Preclinical
Structure Type MOL
InChI Key GGDNTCZFZJUIBA-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
3.06
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.78
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 C22H22FN3O3
MW 395.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.29

Activity Summary

EC50 4 meas. best 5.17
IC50 4 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 5.5767 1010.0 3
Krueppel-like factor 5
CHEMBL1293249
 IC50 5.51 5.51 3053.0 1
Unchecked
CHEMBL612545
 EC50 5.17 5.04 6692.0 2
Heat shock factor protein 1
CHEMBL5313
 EC50 5.05 5.05 8877.0 1
HEK293
CHEMBL614818
 EC50 5.01 5.01 9821.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1010.0 nM 6.0 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Krueppel-like factor 5 IC50 = 3053.0 nM 5.51 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked IC50 = 3480.0 nM 5.46 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 5330.0 nM 5.27 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked EC50 = 6692.0 nM 5.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Heat shock factor protein 1 EC50 = 8877.0 nM 5.05 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
HEK293 EC50 = 9821.0 nM 5.01 PUBCHEM_BIOASSAY: PMA/Ionomycin induced NF-kB luciferase assay in 293- NF-kB-Luc... -
Unchecked EC50 = 12447.0 nM 4.91 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine