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Compound Detail

CHEMBL527677

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CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccc(OC)c4)ccc3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL527677
Phase Preclinical
Structure Type MOL
InChI Key AJCFZDQVABFEFL-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.95
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.70
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 C24H28N4O2
MW 404.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.96

Activity Summary

EC50 3 meas. best 4.87
IC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 5.48 5.48 3330.0 1
MCF7
CHEMBL387
 IC50 5.31 5.31 4860.0 1
Unchecked
CHEMBL612545
 EC50 4.87 4.835 13513.0 2
H4
CHEMBL1075452
 EC50 4.75 4.75 17867.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 3330.0 nM 5.48 Antiproliferative activity against human SKBR3 cells incubated for 72 hrs by MTT... 29028527
MCF7 IC50 = 4860.0 nM 5.31 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 29028527
Unchecked EC50 = 13513.0 nM 4.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti... -
Unchecked EC50 = 16003.0 nM 4.8 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
H4 EC50 = 17867.0 nM 4.75 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
29028527 10.1016/j.ejmech.2017.07.080 Heat shock protein HSP90 3
29028527 10.1016/j.ejmech.2017.07.080 MCF7 2
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
29028527 10.1016/j.ejmech.2017.07.080 SK-BR-3 1

Data from ChEMBL 36 via Core Engine