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Compound Detail

CHEMBL5172309

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COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(F)ccc2N(c2ccc(OC)c(F)c2)C31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5172309
Phase Preclinical
Structure Type MOL
InChI Key WSVNCKAQYMTQNU-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
5.31
ALogP
4
HBA
1
HBD
57.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21F2N3O3
MW 461.47
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.60

Activity Summary

IC50 5 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 5.37 5.37 4320.0 1
SMMC-7721
CHEMBL613831
 IC50 5.36 5.36 4380.0 1
SK-HEP1
CHEMBL614912
 IC50 5.34 5.34 4550.0 1
HepG2
CHEMBL395
 IC50 5.33 5.33 4670.0 1
HCCLM9
CHEMBL5209889
 IC50 5.22 5.22 6040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 4320.0 nM 5.37 Antiproliferative activity against human Huh-7 cells treated for 72 hrs by MTT a... 35639640
SMMC-7721 IC50 = 4380.0 nM 5.36 Antiproliferative activity against human SMMC-7721 cells treated for 72 hrs by M... 35639640
SK-HEP1 IC50 = 4550.0 nM 5.34 Antiproliferative activity against human SK-HEP1 cells treated for 72 hrs by MTT... 35639640
HepG2 IC50 = 4670.0 nM 5.33 Antiproliferative activity against human HepG2 cells treated for 72 hrs by MTT a... 35639640
HCCLM9 IC50 = 6040.0 nM 5.22 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