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Compound Detail

CHEMBL4466274

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CC(C)N1C(=O)COc2ccc(-c3cnc4ccccc4c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466274
Phase Preclinical
Structure Type MOL
InChI Key JZTCMZPZGQEVDD-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.04
ALogP
3
HBA
0
HBD
42.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O2
MW 318.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.08

Activity Summary

IC50 5 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.64 4.64 22910.0 1
HeLa
CHEMBL399
 IC50 4.64 4.64 23120.0 1
HCT-116
CHEMBL394
 IC50 4.63 4.63 23190.0 1
A549
CHEMBL392
 IC50 4.61 4.61 24640.0 1
A-375
CHEMBL613859
 IC50 4.41 4.41 39020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 23120.0 nM 4.64 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31228810
MCF7 IC50 = 22910.0 nM 4.64 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31228810
HCT-116 IC50 = 23190.0 nM 4.63 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31228810
A549 IC50 = 24640.0 nM 4.61 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31228810
A-375 IC50 = 39020.0 nM 4.41 Antiproliferative activity against human A375 cells assessed as reduction in cel... 31228810

Literature References

PubMed DOI Target Context # Activities
31228810 10.1016/j.ejmech.2019.06.021 PI3-kinase p110-delta/p85-alpha 2
31228810 10.1016/j.ejmech.2019.06.021 Serine/threonine-protein kinase mTOR 1
31228810 10.1016/j.ejmech.2019.06.021 A549 1
31228810 10.1016/j.ejmech.2019.06.021 HeLa 1
31228810 10.1016/j.ejmech.2019.06.021 HCT-116 1
31228810 10.1016/j.ejmech.2019.06.021 HepG2 1
31228810 10.1016/j.ejmech.2019.06.021 A-375 1
31228810 10.1016/j.ejmech.2019.06.021 MCF7 1

Data from ChEMBL 36 via Core Engine