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Compound Detail

CHEMBL4740589

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CC(C)(C)c1cc(NC(=O)CCN2CCOCC2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4740589
Phase Preclinical
Structure Type MOL
InChI Key OTQPBRLDNFIOIZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

281.4
MW (Da)
1.63
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H23N3O3
MW 281.36
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -2.22

Activity Summary

IC50 2 meas. best 4.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.11 4.11 78160.0 1
HepG2
CHEMBL395
 IC50 4.03 4.03 93460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 78160.0 nM 4.11 Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi... 33065442
HepG2 IC50 = 93460.0 nM 4.03 Antitumor activity against human HepG2 cells assessed as inhibition of cell viab... 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

Data from ChEMBL 36 via Core Engine