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Compound Detail

CHEMBL1408747

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O=C(O)c1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1408747
Phase Preclinical
Structure Type MOL
InChI Key ILEBZRJHCWQZIX-SFQUDFHCSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
2.83
ALogP
6
HBA
1
HBD
99.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O5S
MW 425.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.81

Activity Summary

IC50 5 meas. best 5.61
EC50 3 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.61 5.15 2458.0 2
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 5.46 5.46 3500.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 4.8 4.8 15857.0 1
Beta-adrenergic receptor kinase 1
CHEMBL4079
 EC50 4.48 4.48 33040.0 1
Zinc finger protein mex-5
CHEMBL1293319
 EC50 4.11 4.11 78158.0 1
RNA-binding protein pos-1
CHEMBL1293304
 EC50 4.05 4.05 88968.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2458.0 nM 5.61 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
DNA (cytosine-5)-methyltransferase 1 IC50 = 3500.0 nM 5.46 PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 15857.0 nM 4.8 PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do... -
Unchecked IC50 = 20598.0 nM 4.69 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Beta-adrenergic receptor kinase 1 EC50 = 33040.0 nM 4.48 PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, ... -
Zinc finger protein mex-5 EC50 = 78158.0 nM 4.11 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
RNA-binding protein pos-1 EC50 = 88968.0 nM 4.05 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -

Data from ChEMBL 36 via Core Engine