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Compound Detail

CHEMBL1432707

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COC(=O)c1cc(C)nc2c1C(=O)C(=O)C=C2N1CCOCC1

Basic Information

ChEMBL ID CHEMBL1432707
Phase Preclinical
Structure Type MOL
InChI Key FKVLEVTZACLFAJ-UHFFFAOYSA-N
9
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
0.62
ALogP
7
HBA
0
HBD
85.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O5
MW 316.31
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.21

Activity Summary

IC50 10 meas. best 6.0
EC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
EC50 6.7 6.7 199.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
IC50 6.0 6.0 1010.0 1
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
IC50 5.88 5.88 1326.0 1
Unchecked
CHEMBL612545
IC50 5.84 5.84 1440.0 1
Unchecked
CHEMBL612545
EC50 5.63 5.58 2336.0 2
Heat shock protein HSP 90-alpha
CHEMBL3880
IC50 5.49 5.49 3214.0 1
Hexokinase HKDC1
CHEMBL1741200
IC50 5.36 5.07 4410.0 2
Cysteine protease ATG4B
CHEMBL1741221
IC50 5.35 5.35 4450.0 1
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1
CHEMBL3964
IC50 4.86 4.86 13673.0 1
Phospholipase A2
CHEMBL4426
IC50 4.18 4.18 65600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 199.0 nM 6.7 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Apoptotic protease-activating factor 1 IC50 = 1010.0 nM 6.0 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 1326.0 nM 5.88 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -
Unchecked IC50 = 1440.0 nM 5.84 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Unchecked EC50 = 2336.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 2970.0 nM 5.53 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Heat shock protein HSP 90-alpha IC50 = 3214.0 nM 5.49 PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput s... -
Hexokinase HKDC1 IC50 = 4410.0 nM 5.36 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Cysteine protease ATG4B IC50 = 4450.0 nM 5.35 PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... -
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 IC50 = 13673.0 nM 4.86 PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-... -
Hexokinase HKDC1 IC50 = 16600.0 nM 4.78 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Phospholipase A2 IC50 = 65600.0 nM 4.18 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ... -

Data from ChEMBL 36 via Core Engine