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Compound Detail

CHEMBL5575608

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C=CCc1ccc(OC)c(-c2ccc(OCCCOC(=O)Cc3c4[n+](cc5c(OC)c(OC)ccc35)CCc3cc5c(cc3-4)OCO5)c(CC=C)c2)c1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5575608
Phase Preclinical
Structure Type MOL
InChI Key JDEQATHKQMEQON-UHFFFAOYSA-M
Parent Compound CHEMBL6070198
Active Moiety CHEMBL6070198
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

714.8
MW (Da)
7.78
ALogP
8
HBA
0
HBD
85.6
PSA (Ų)
0.05
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H44BrNO8
MW 794.74
Aromatic Rings 5
Heavy Atoms 53
NP-Likeness 0.61

Activity Summary

IC50 5 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.5 5.5 3140.0 1
NCI-H446
CHEMBL612440
 IC50 5.45 5.45 3530.0 1
L02
CHEMBL4296457
 IC50 5.32 5.32 4760.0 1
A549
CHEMBL392
 IC50 5.11 5.11 7740.0 1
Unchecked
CHEMBL612545
 IC50 4.67 4.67 21610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 3140.0 nM 5.5 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 38086195
NCI-H446 IC50 = 3530.0 nM 5.45 Antiproliferative activity against human NCI-H446 cells assessed as reduction in... 38086195
L02 IC50 = 4760.0 nM 5.32 Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ... 38086195
A549 IC50 = 7740.0 nM 5.11 Antiproliferative activity against human A549 cells assessed as reduction in cel... 38086195
Unchecked IC50 = 21610.0 nM 4.67 Cytotoxicity against HBE (human bronchial epithelial) cells assessed as reductio... 38086195

Literature References

PubMed DOI Target Context # Activities
38086195 10.1016/j.ejmech.2023.115996 Unchecked 1
38086195 10.1016/j.ejmech.2023.115996 NCI-H446 1
38086195 10.1016/j.ejmech.2023.115996 A549 1
38086195 10.1016/j.ejmech.2023.115996 L02 1
38086195 10.1016/j.ejmech.2023.115996 HepG2 1
38086195 10.1016/j.ejmech.2023.115996 ADMET 1

Data from ChEMBL 36 via Core Engine