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Compound Detail

CHEMBL1313955

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CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1313955
Phase Preclinical
Structure Type MOL
InChI Key XHQZXOJAXGHTPJ-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
3.67
ALogP
6
HBA
1
HBD
66.9
PSA (Ų)
0.70
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 C24H26N4O3
MW 418.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.72

Activity Summary

IC50 2 meas. best 5.34
EC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.34 5.34 4610.0 1
SK-BR-3
CHEMBL613834
 IC50 4.9 4.9 12550.0 1
Unchecked
CHEMBL612545
 EC50 4.6 4.6 25083.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 4610.0 nM 5.34 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 29028527
SK-BR-3 IC50 = 12550.0 nM 4.9 Antiproliferative activity against human SKBR3 cells incubated for 72 hrs by MTT... 29028527
Unchecked EC50 = 25083.0 nM 4.6 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -

Literature References

PubMed DOI Target Context # Activities
29028527 10.1016/j.ejmech.2017.07.080 MCF7 1
29028527 10.1016/j.ejmech.2017.07.080 SK-BR-3 1

Data from ChEMBL 36 via Core Engine