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Compound Detail

CHEMBL391590

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

Basic Information

ChEMBL ID CHEMBL391590
Phase Preclinical
Structure Type MOL
InChI Key ZBEUNOCWPANLFJ-SNAWJCMRSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
2.75
ALogP
6
HBA
0
HBD
54.9
PSA (Ų)
0.58
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 C21H25N3O3
MW 367.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.59

Activity Summary

IC50 3 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.91 4.91 12400.0 1
ADMET
CHEMBL612558
 IC50 4.57 4.57 27100.0 1
HCT-116
CHEMBL394
 IC50 4.53 4.53 29800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 12400.0 nM 4.91 Antiproliferative activity against human MCF7 cells 17804245
ADMET IC50 = 27100.0 nM 4.57 Antiproliferative activity against human CCL186 cells 17804245
HCT-116 IC50 = 29800.0 nM 4.53 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