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Compound Detail

CHEMBL1398964

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O=C(O)c1cc(N2N=C(C(F)(F)F)/C(=C/C=C/c3ccco3)C2=O)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1398964
Phase Preclinical
Structure Type MOL
InChI Key SOXPXFNHPPANGT-AVFBQEPNSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.7
MW (Da)
4.54
ALogP
4
HBA
1
HBD
83.1
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 C18H10ClF3N2O4
MW 410.74
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.41

Activity Summary

IC50 6 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.33 5.33 4691.1 1
Hexokinase HKDC1
CHEMBL1741200
 IC50 5.25 5.25 5660.0 1
Envelope glycoprotein gp160
CHEMBL1293311
 IC50 5.08 5.08 8250.0 1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 4.93 4.77 11700.0 2
Bifunctional protein GlmU
CHEMBL1293297
 IC50 4.03 4.03 94300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 4691.09 nM 5.33 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Hexokinase HKDC1 IC50 = 5660.0 nM 5.25 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Envelope glycoprotein gp160 IC50 = 8250.0 nM 5.08 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 11700.0 nM 4.93 PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 24600.0 nM 4.61 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -
Bifunctional protein GlmU IC50 = 94300.0 nM 4.03 PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl tra... -

Data from ChEMBL 36 via Core Engine