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Compound Detail

CHEMBL1351755

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COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1351755
Phase Preclinical
Structure Type MOL
InChI Key RMLMLLHAWZPLLR-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
5.11
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.60
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26Cl2N2O3
MW 449.38
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.33

Activity Summary

EC50 7 meas. best 6.82
IC50 4 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.82 5.9367 152.0 3
Unchecked
CHEMBL612545
 EC50 6.78 6.2867 166.0 3
Protein RecA
CHEMBL1741171
 EC50 6.63 6.63 236.0 1
Unchecked
CHEMBL612545
 IC50 6.33 5.6667 470.0 3
Zinc finger protein GLI1
CHEMBL5007
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 152.0 nM 6.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 166.0 nM 6.78 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Protein RecA EC50 = 236.0 nM 6.63 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 470.0 nM 6.33 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Unchecked EC50 = 681.0 nM 6.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 850.0 nM 6.07 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Unchecked EC50 = 1230.0 nM 5.91 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
BJ EC50 = 2513.0 nM 5.6 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 4112.0 nM 5.39 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Zinc finger protein GLI1 IC50 = 4500.0 nM 5.35 PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SU... -
Unchecked IC50 = 25100.0 nM 4.6 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -

Data from ChEMBL 36 via Core Engine