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Compound Detail

CHEMBL5192391

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COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(F)ccc2N(c2cc(F)ccc2C)C31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5192391
Phase Preclinical
Structure Type MOL
InChI Key VLHGGRQARSCWQO-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
5.61
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 C26H21F2N3O2
MW 445.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.43

Activity Summary

IC50 4 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.14 5.14 7190.0 1
SK-HEP1
CHEMBL614912
 IC50 5.05 5.05 8910.0 1
SMMC-7721
CHEMBL613831
 IC50 5.04 5.04 9180.0 1
Huh-7
CHEMBL614039
 IC50 4.95 4.95 11240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 7190.0 nM 5.14 Antiproliferative activity against human HepG2 cells treated for 72 hrs by MTT a... 35639640
SK-HEP1 IC50 = 8910.0 nM 5.05 Antiproliferative activity against human SK-HEP1 cells treated for 72 hrs by MTT... 35639640
SMMC-7721 IC50 = 9180.0 nM 5.04 Antiproliferative activity against human SMMC-7721 cells treated for 72 hrs by M... 35639640
Huh-7 IC50 = 11240.0 nM 4.95 Antiproliferative activity against human Huh-7 cells treated for 72 hrs by MTT a... 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