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Compound Detail

CHEMBL4476250

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CC1(C)CCC(NC(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4476250
Phase Preclinical
Structure Type MOL
InChI Key HPGNDGBXUJKDGD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.75
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.76
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 C21H21NO4
MW 351.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.43

Activity Summary

IC50 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-251
CHEMBL615022
 IC50 5.58 5.58 2650.0 1
HepG2
CHEMBL395
 IC50 4.95 4.95 11250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-251 IC50 = 2650.0 nM 5.58 Antiproliferative activity against human U251 cells after 72 hrs by MTT assay 30472602
HepG2 IC50 = 11250.0 nM 4.95 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 30472602

Literature References

PubMed DOI Target Context # Activities
31814956 10.1039/C9MD00295B Mycobacterium tuberculosis 8
30472602 10.1016/j.ejmech.2018.10.067 HepG2 1
30472602 10.1016/j.ejmech.2018.10.067 U-251 1
30472602 10.1016/j.ejmech.2018.10.067 CT26 1
30472602 10.1016/j.ejmech.2018.10.067 HT-29 1
30472602 10.1016/j.ejmech.2018.10.067 PC-3 1

Data from ChEMBL 36 via Core Engine