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Compound Detail

CHEMBL239446

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COc1cc(OC)c(N2CCN(c3ccccc3)CC2)cc1C(=O)/C=C/c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239446
Phase Preclinical
Structure Type MOL
InChI Key FSBVOBWKHHYDTH-CMDGGOBGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
4.32
ALogP
6
HBA
0
HBD
54.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N3O3
MW 429.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.68

Activity Summary

IC50 3 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.54 5.54 2900.0 1
ADMET
CHEMBL612558
 IC50 5.18 5.18 6600.0 1
HCT-116
CHEMBL394
 IC50 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human MCF7 cells 17804245
ADMET IC50 = 6600.0 nM 5.18 Antiproliferative activity against human CCL186 cells 17804245
HCT-116 IC50 = 7500.0 nM 5.12 Antiproliferative activity against human HCT116 cells 17804245

Literature References

PubMed DOI Target Context # Activities
17804245 10.1016/j.bmc.2007.07.042 MCF7 2
17804245 10.1016/j.bmc.2007.07.042 HCT-116 2
17804245 10.1016/j.bmc.2007.07.042 ADMET 1

Data from ChEMBL 36 via Core Engine