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Compound Detail

CHEMBL4742224

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

Basic Information

ChEMBL ID CHEMBL4742224
Phase Preclinical
Structure Type MOL
InChI Key KIVDRPRUWZGKHN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

230.7
MW (Da)
2.54
ALogP
3
HBA
1
HBD
55.1
PSA (Ų)
0.81
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 C10H15ClN2O2
MW 230.69
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.83

Activity Summary

IC50 3 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.22 4.22 59810.0 1
HepG2
CHEMBL395
 IC50 4.13 4.13 74790.0 1
HCT-116
CHEMBL394
 IC50 4.03 4.03 92590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 59810.0 nM 4.22 Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi... 33065442
HepG2 IC50 = 74790.0 nM 4.13 Antitumor activity against human HepG2 cells assessed as inhibition of cell viab... 33065442
HCT-116 IC50 = 92590.0 nM 4.03 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

Data from ChEMBL 36 via Core Engine