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Compound Detail

CHEMBL460601

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CN(C)c1ccc(C(=O)c2ccc(N(C)C)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460601
Phase Preclinical
Structure Type MOL
InChI Key AGCZLPSWSLXJRK-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.20
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.67
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 C21H22N2O
MW 318.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.81

Activity Summary

EC50 7 meas. best 7.43
IC50 1 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 7.43 7.43 37.0 1
SNU-398
CHEMBL614454
 EC50 7.36 7.36 44.0 1
HCT-116
CHEMBL394
 EC50 7.31 7.31 49.0 1
Unchecked
CHEMBL612545
 EC50 6.99 6.9567 103.0 3
Unchecked
CHEMBL612545
 IC50 6.84 6.84 145.8 1
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 EC50 6.66 6.66 221.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 37.0 nM 7.43 Induction of apoptosis in human T47D cells assessed as caspase activation by HTS... 18849165
SNU-398 EC50 = 44.0 nM 7.36 Induction of apoptosis in human SNU398 cells assessed as caspase activation by H... 18849165
HCT-116 EC50 = 49.0 nM 7.31 Induction of apoptosis in human HCT116 cells assessed as caspase activation by H... 18849165
Unchecked EC50 = 103.0 nM 6.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 112.0 nM 6.95 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 118.0 nM 6.93 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked IC50 = 145.75 nM 6.84 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Nuclear factor NF-kappa-B complex EC50 = 221.0 nM 6.66 PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... -

Literature References

PubMed DOI Target Context # Activities
18849165 10.1016/j.bmcl.2008.09.088 HCT-116 5
18849165 10.1016/j.bmcl.2008.09.088 T47D 2
18849165 10.1016/j.bmcl.2008.09.088 SNU-398 2

Data from ChEMBL 36 via Core Engine