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Compound Detail

CHEMBL5423476

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CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)CCC[C@@H]1[C@H]3CCCN4CCC[C@@H](CN1C(=S)SCc1ccc(C(F)(F)F)cc1)[C@@H]34)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5423476
Phase Preclinical
Structure Type MOL
InChI Key JIMANZWLKZZNBA-PNSYXTOLSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

636.9
MW (Da)
8.33
ALogP
5
HBA
0
HBD
32.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H47F3N2O2S2
MW 636.89
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 0.58

Activity Summary

IC50 11 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF-10A
CHEMBL614321
 IC50 4.68 4.68 21060.0 1
HepG2
CHEMBL395
 IC50 4.5 4.5 31390.0 1
SK-BR-3
CHEMBL613834
 IC50 4.36 4.36 44180.0 1
Huh-7
CHEMBL614039
 IC50 4.12 4.12 75180.0 1
Calu-1
CHEMBL613505
 IC50 4.11 4.11 78340.0 1
WI-38
CHEMBL614391
 IC50 4.09 4.09 81480.0 1
786-0
CHEMBL613102
 IC50 4.04 4.04 91670.0 1
LX-2
CHEMBL5465457
 IC50 4.02 4.02 96330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF-10A IC50 = 21060.0 nM 4.68 Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability... 37084600
HepG2 IC50 = 31390.0 nM 4.5 Anticancer activity against human HepG2 cells assessed as reduction in cell viab... 37084600
SK-BR-3 IC50 = 44180.0 nM 4.36 Anticancer activity against human SK-BR-3 cells assessed as reduction in cell vi... 37084600
Huh-7 IC50 = 75180.0 nM 4.12 Anticancer activity against human Huh-7 cells assessed as reduction in cell viab... 37084600
Calu-1 IC50 = 78340.0 nM 4.11 Anticancer activity against human Calu-1 cells assessed as reduction in cell via... 37084600
WI-38 IC50 = 81480.0 nM 4.09 Cytotoxicity against human WI-38 cells assessed as reduction in cell viability i... 37084600
786-0 IC50 = 91670.0 nM 4.04 Anticancer activity against human 786-0 cells assessed as reduction in cell viab... 37084600
LX-2 IC50 = 96330.0 nM 4.02 Cytotoxicity against human LX2 cells assessed as reduction in cell viability inc... 37084600

Literature References

PubMed DOI Target Context # Activities
37084600 10.1016/j.ejmech.2023.115375 HepG2 11
37084600 10.1016/j.ejmech.2023.115375 HEK-293T 1
37084600 10.1016/j.ejmech.2023.115375 ADMET 1
37084600 10.1016/j.ejmech.2023.115375 Calu-1 1
37084600 10.1016/j.ejmech.2023.115375 SK-BR-3 1
37084600 10.1016/j.ejmech.2023.115375 Huh-7 1
37084600 10.1016/j.ejmech.2023.115375 786-0 1
37084600 10.1016/j.ejmech.2023.115375 SK-OV-3 1
37084600 10.1016/j.ejmech.2023.115375 WI-38 1
37084600 10.1016/j.ejmech.2023.115375 MCF-10A 1
37084600 10.1016/j.ejmech.2023.115375 LX-2 1
37084600 10.1016/j.ejmech.2023.115375 KGN 1

Data from ChEMBL 36 via Core Engine