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Compound Detail

CHEMBL1497070

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Br.COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1497070
Phase Preclinical
Structure Type MOL
InChI Key DFFLCVRJWUOGPN-RSAXXLAASA-N
Parent Compound CHEMBL228082
Active Moiety CHEMBL228082
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
3.47
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26BrNO4
MW 436.35
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.18

Activity Summary

IC50 7 meas. best 5.66
EC50 1 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.66 5.66 2210.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 5.55 5.55 2820.0 1
Protein RecA
CHEMBL1741171
 EC50 5.31 5.31 4910.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.29 5.29 5130.0 1
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
 IC50 5.21 5.21 6222.0 1
Unchecked
CHEMBL612545
 IC50 5.16 5.155 7003.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.12 5.12 7640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 6 IC50 = 2210.0 nM 5.66 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Apoptotic protease-activating factor 1 IC50 = 2820.0 nM 5.55 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Protein RecA EC50 = 4910.0 nM 5.31 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Sentrin-specific protease 8 IC50 = 5130.0 nM 5.29 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 6222.0 nM 5.21 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -
Unchecked IC50 = 7003.0 nM 5.16 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Unchecked IC50 = 7130.0 nM 5.15 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Sentrin-specific protease 7 IC50 = 7640.0 nM 5.12 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -

Data from ChEMBL 36 via Core Engine