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Compound Detail

CHEMBL4743431

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CCN1CCN(CCC(=O)Nc2cc(C(C)(C)C)on2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4743431
Phase Preclinical
Structure Type MOL
InChI Key WXTQSWOKTYRHBS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
1.94
ALogP
5
HBA
1
HBD
61.6
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H28N4O2
MW 308.43
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.99

Activity Summary

IC50 3 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.21 4.21 61320.0 1
HepG2
CHEMBL395
 IC50 4.12 4.12 76360.0 1
HCT-116
CHEMBL394
 IC50 4.04 4.04 91170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 61320.0 nM 4.21 Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi... 33065442
HepG2 IC50 = 76360.0 nM 4.12 Antitumor activity against human HepG2 cells assessed as inhibition of cell viab... 33065442
HCT-116 IC50 = 91170.0 nM 4.04 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