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Compound Detail

CHEMBL5181828

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

Basic Information

ChEMBL ID CHEMBL5181828
Phase Preclinical
Structure Type MOL
InChI Key CZWMJJSOPYMRGW-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

510.3
MW (Da)
6.07
ALogP
3
HBA
1
HBD
48.6
PSA (Ų)
0.36
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18BrF2N3O2
MW 510.34
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.57

Activity Summary

IC50 6 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-HEP1
CHEMBL614912
 IC50 5.38 5.38 4210.0 1
HepG2
CHEMBL395
 IC50 5.36 5.36 4360.0 1
SMMC-7721
CHEMBL613831
 IC50 5.24 5.24 5770.0 1
L02
CHEMBL4296457
 IC50 5.22 5.22 5970.0 1
HCCLM9
CHEMBL5209889
 IC50 5.11 5.11 7750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-HEP1 IC50 = 4210.0 nM 5.38 Antiproliferative activity against human SK-HEP1 cells treated for 72 hrs by MTT... 35639640
HepG2 IC50 = 4360.0 nM 5.36 Antiproliferative activity against human HepG2 cells treated for 72 hrs by MTT a... 35639640
SMMC-7721 IC50 = 5770.0 nM 5.24 Antiproliferative activity against human SMMC-7721 cells treated for 72 hrs by M... 35639640
L02 IC50 = 5970.0 nM 5.22 Antiproliferative activity against human L02 cells treated for 72 hrs by MTT ass... 35639640
HCCLM9 IC50 = 7750.0 nM 5.11 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