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Compound Detail

CHEMBL5199479

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COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(F)ccc2N(c2cc(F)cc(F)c2)C31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199479
Phase Preclinical
Structure Type MOL
InChI Key DUWPVUBKIACTLD-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
5.44
ALogP
3
HBA
1
HBD
48.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18F3N3O2
MW 449.43
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.46

Activity Summary

IC50 5 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.54 5.54 2910.0 1
SMMC-7721
CHEMBL613831
 IC50 5.53 5.53 2970.0 1
Huh-7
CHEMBL614039
 IC50 5.44 5.44 3610.0 1
SK-HEP1
CHEMBL614912
 IC50 5.4 5.4 3970.0 1
HCCLM9
CHEMBL5209889
 IC50 5.2 5.2 6340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 2910.0 nM 5.54 Antiproliferative activity against human HepG2 cells treated for 72 hrs by MTT a... 35639640
SMMC-7721 IC50 = 2970.0 nM 5.53 Antiproliferative activity against human SMMC-7721 cells treated for 72 hrs by M... 35639640
Huh-7 IC50 = 3610.0 nM 5.44 Antiproliferative activity against human Huh-7 cells treated for 72 hrs by MTT a... 35639640
SK-HEP1 IC50 = 3970.0 nM 5.4 Antiproliferative activity against human SK-HEP1 cells treated for 72 hrs by MTT... 35639640
HCCLM9 IC50 = 6340.0 nM 5.2 Antiproliferative activity against human HCCLM9 cells treated for 72 hrs by MTT ... 35639640

Literature References

PubMed DOI Target Context # Activities
35639640 10.1021/acs.jmedchem.2c00520 HepG2 1
35639640 10.1021/acs.jmedchem.2c00520 Huh-7 1
35639640 10.1021/acs.jmedchem.2c00520 SK-HEP1 1
35639640 10.1021/acs.jmedchem.2c00520 HCCLM9 1
35639640 10.1021/acs.jmedchem.2c00520 L02 1
35639640 10.1021/acs.jmedchem.2c00520 SMMC-7721 1

Data from ChEMBL 36 via Core Engine