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Compound Detail

CHEMBL1587502

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CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2

Basic Information

ChEMBL ID CHEMBL1587502
Phase Preclinical
Structure Type MOL
InChI Key GXGGKRHOVUZRQG-JQIJEIRASA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
3.84
ALogP
6
HBA
0
HBD
96.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N3O4
MW 415.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.42

Activity Summary

IC50 9 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
IC50 5.84 5.84 1436.7 1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
IC50 5.55 5.3625 2820.0 4
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
IC50 5.32 5.32 4760.0 1
Prothrombin
CHEMBL4471
IC50 5.17 5.17 6710.0 1
Unchecked
CHEMBL612545
IC50 5.05 5.05 8895.0 1
Runt-related transcription factor 1/Core-binding factor subunit beta
CHEMBL2093862
IC50 4.21 4.21 62400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 1436.73 nM 5.84 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 2820.0 nM 5.55 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 3220.0 nM 5.49 PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ... -
26S proteasome non-ATPase regulatory subunit 14 IC50 = 4760.0 nM 5.32 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 6190.0 nM 5.21 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 6340.0 nM 5.2 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -
Prothrombin IC50 = 6710.0 nM 5.17 PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... -
Unchecked IC50 = 8895.0 nM 5.05 PUBCHEM_BIOASSAY: SAR selectivity analysis of spectral interference of small mol... -
Runt-related transcription factor 1/Core-binding factor subunit beta IC50 = 62400.0 nM 4.21 PUBCHEM_BIOASSAY: uHTS identification of compounds inhibiting the binding betwee... -

Data from ChEMBL 36 via Core Engine