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Compound Detail

CHEMBL1200567

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CCO.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl.O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1200567
Phase Preclinical
Structure Type MOL
InChI Key JRNIHERUNQWMMW-WBYAVNBMSA-N
Parent Compound CHEMBL1433
Active Moiety CHEMBL1433
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
-0.35
ALogP
9
HBA
6
HBD
181.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33ClN2O10
MW 544.99
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 1.81

Activity Summary

IC50 8 meas. best 5.81
EC50 4 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.81 5.5783 1540.0 6
Unchecked
CHEMBL612545
 EC50 5.33 4.81 4674.0 3
Cysteine protease ATG4B
CHEMBL1741221
 IC50 4.98 4.98 10400.0 1
Zinc finger protein mex-5
CHEMBL1293319
 EC50 4.42 4.42 37937.0 1
Phospholipase A2
CHEMBL4426
 IC50 4.37 4.37 42900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1540.0 nM 5.81 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 1560.0 nM 5.81 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 1971.0 nM 5.71 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 2870.0 nM 5.54 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 3980.0 nM 5.4 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked EC50 = 4674.0 nM 5.33 PUBCHEM_BIOASSAY: Luminescence-based Microorganism Dose Response HTS to Identify... -
Unchecked IC50 = 6250.0 nM 5.2 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Cysteine protease ATG4B IC50 = 10400.0 nM 4.98 PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... -
Unchecked EC50 = 27510.0 nM 4.56 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 28980.0 nM 4.54 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Zinc finger protein mex-5 EC50 = 37937.0 nM 4.42 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Phospholipase A2 IC50 = 42900.0 nM 4.37 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ... -

Literature References

PubMed DOI Target Context # Activities
20553011 10.1021/tx1000865 Hepatotoxicity 1
20843939 10.1124/dmd.110.035113 Hepatotoxicity 1
22257890 10.1016/j.bmcl.2011.12.103 Nucleic Acid 1
22257890 10.1016/j.bmcl.2011.12.103 No relevant target 1

Data from ChEMBL 36 via Core Engine