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Compound Detail

CHEMBL599255

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CCOc1ccc(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL599255
Phase Preclinical
Structure Type MOL
InChI Key RDJCCPWITAIICC-UHFFFAOYSA-N

Known Names

CB7969312
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
6
Publications
1
Known Names

Molecular Properties

405.9
MW (Da)
5.59
ALogP
5
HBA
2
HBD
67.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20ClN3O2
MW 405.89
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.32

Activity Summary

IC50 7 meas. best 6.3
EC50 5 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.46 5.335 348.0 4
Botulinum neurotoxin type A
CHEMBL5192
 IC50 6.3 5.9267 500.0 3
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.03 6.03 930.0 1
Botulinum neurotoxin type A
CHEMBL5344
 IC50 5.68 5.68 2100.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.47 5.47 3348.8 1
Unchecked
CHEMBL612545
 IC50 5.26 5.26 5532.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 5.04 5.04 9106.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 348.0 nM 6.46 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Botulinum neurotoxin type A IC50 = 500.0 nM 6.3 Inhibition of Clostridium botulinum toxin BoNT/A light chain 20155918
ATP-dependent molecular chaperone HSP82 EC50 = 930.0 nM 6.03 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Botulinum neurotoxin type A IC50 = 1600.0 nM 5.8 Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A (1 t... 19528275
Botulinum neurotoxin type A IC50 = 2100.0 nM 5.68 Inhibition of protease activity of recombinant full-length Clostridium botulinum... 19528275
Botulinum neurotoxin type A IC50 = 2100.0 nM 5.68 Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTR... 24900483
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 3348.78 nM 5.47 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Unchecked IC50 = 5532.0 nM 5.26 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -
Unchecked EC50 = 7979.0 nM 5.1 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 9106.0 nM 5.04 PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based bi... -
Unchecked EC50 = 12122.0 nM 4.92 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 13694.0 nM 4.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Literature References

PubMed DOI Target Context # Activities
19528275 10.1128/aac.00141-09 Botulinum neurotoxin type A 6
24900483 10.1021/ml200312s Botulinum neurotoxin type A 5
20155918 10.1021/jm901852f Botulinum neurotoxin type A 1
19528275 10.1128/aac.00141-09 Botulinum neurotoxin type B 1
19528275 10.1128/aac.00141-09 Botulinum neurotoxin type E 1
19528275 10.1128/aac.00141-09 Unchecked 1

Data from ChEMBL 36 via Core Engine