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Compound Detail

CHEMBL1302463

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CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1302463
Phase Preclinical
Structure Type MOL
InChI Key FAQGPGQGIRRZQZ-UHFFFAOYSA-N
Parent Compound CHEMBL1616216
Active Moiety CHEMBL1616216
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
0.68
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.89
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 C16H21ClFN3O3
MW 357.81
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.64

Activity Summary

IC50 7 meas. best 5.24
EC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO-activating enzyme
CHEMBL2095174
 IC50 5.24 5.075 5820.0 2
3C-like protease
CHEMBL1293307
 IC50 5.04 5.04 9097.0 1
Hexokinase HKDC1
CHEMBL1741200
 IC50 5.03 4.93 9430.0 2
Protein RecA
CHEMBL1741171
 EC50 4.92 4.92 12100.0 1
SUMO E1/E2
CHEMBL3137290
 IC50 4.87 4.87 13400.0 1
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
 IC50 4.48 4.48 33364.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO-activating enzyme IC50 = 5820.0 nM 5.24 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
3C-like protease IC50 = 9097.0 nM 5.04 PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screenin... -
Hexokinase HKDC1 IC50 = 9430.0 nM 5.03 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Protein RecA EC50 = 12100.0 nM 4.92 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
SUMO-activating enzyme IC50 = 12350.0 nM 4.91 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
SUMO E1/E2 IC50 = 13400.0 nM 4.87 PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res... -
Hexokinase HKDC1 IC50 = 14900.0 nM 4.83 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 33364.0 nM 4.48 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -

Data from ChEMBL 36 via Core Engine