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Compound Detail

CHEMBL4758734

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CN1CCN(CC(=O)Nc2cc(C(C)(C)C)on2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758734
Phase Preclinical
Structure Type MOL
InChI Key LHKJEPNIFQZJDW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

280.4
MW (Da)
1.16
ALogP
5
HBA
1
HBD
61.6
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H24N4O2
MW 280.37
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -2.21

Activity Summary

IC50 3 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.25 4.25 56160.0 1
HepG2
CHEMBL395
 IC50 4.18 4.18 65270.0 1
HCT-116
CHEMBL394
 IC50 4.1 4.1 80110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 56160.0 nM 4.25 Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi... 33065442
HepG2 IC50 = 65270.0 nM 4.18 Antitumor activity against human HepG2 cells assessed as inhibition of cell viab... 33065442
HCT-116 IC50 = 80110.0 nM 4.1 Antitumor activity against human HCT-116 cells assessed as inhibition of cell vi... 33065442

Literature References

PubMed DOI Target Context # Activities
33065442 10.1016/j.bmc.2020.115674 HCT-116 1
33065442 10.1016/j.bmc.2020.115674 MCF7 1
33065442 10.1016/j.bmc.2020.115674 HepG2 1
33065442 10.1016/j.bmc.2020.115674 No relevant target 1

Data from ChEMBL 36 via Core Engine