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Compound Detail

CHEMBL4754158

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CC(c1ccc(N2CCN(C)CC2)cc1)c1ccc2c(c1)Nc1ccccc1S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754158
Phase Preclinical
Structure Type MOL
InChI Key DUFWSQSTMSZBDW-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

401.6
MW (Da)
5.80
ALogP
4
HBA
1
HBD
18.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N3S
MW 401.58
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.96

Activity Summary

EC50 4 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 EC50 9.37 9.37 0.4 1
HT-1080
CHEMBL614580
 EC50 9.3 9.3 0.5 1
Calu-1
CHEMBL613505
 EC50 8.73 8.73 1.9 1
BXPC-3
CHEMBL614530
 EC50 8.53 8.53 2.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1112.0 ng.hr.mL-1 Rattus norvegicus
AUC 1253.2 ng.hr.mL-1 Rattus norvegicus
AUC 1214.1 ng.hr.mL-1 Rattus norvegicus
AUC 1325.3 ng.hr.mL-1 Rattus norvegicus
CL 27.7 mL.min-1.kg-1 Rattus norvegicus
Cmax 134.97 nM Rattus norvegicus
Cmax 1290.4 nM Rattus norvegicus
F 30.2 % Rattus norvegicus
T1/2 19.4 hr Rattus norvegicus
T1/2 14.58 hr Rattus norvegicus
Tmax 5.3 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 EC50 = 0.424 nM 9.37 Inhibition of erastin-induced ferroptosis in human MDA-MB-231 cells assessed as ... 33065375
HT-1080 EC50 = 0.5 nM 9.3 Inhibition of erastin-induced ferroptosis in human HT-1080 cells assessed as cel... 33065375
Calu-1 EC50 = 1.879 nM 8.73 Inhibition of erastin-induced ferroptosis in human Calu-1 cells assessed as cell... 33065375
BXPC-3 EC50 = 2.925 nM 8.53 Inhibition of erastin-induced ferroptosis in human BXPC-3 cells assessed as cell... 33065375

Literature References

PubMed DOI Target Context # Activities
33065375 10.1016/j.ejmech.2020.112842 ADMET 16
33065375 10.1016/j.ejmech.2020.112842 Unchecked 13
33065375 10.1016/j.ejmech.2020.112842 Rattus norvegicus 7
33065375 10.1016/j.ejmech.2020.112842 HT-1080 3
33065375 10.1016/j.ejmech.2020.112842 Calu-1 3
33065375 10.1016/j.ejmech.2020.112842 No relevant target 2
33065375 10.1016/j.ejmech.2020.112842 MDA-MB-231 2
33065375 10.1016/j.ejmech.2020.112842 MDA-MB-435 1
33065375 10.1016/j.ejmech.2020.112842 Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 1
33065375 10.1016/j.ejmech.2020.112842 Histone acetyltransferase type B catalytic subunit 1
33065375 10.1016/j.ejmech.2020.112842 Indoleamine 2,3-dioxygenase 1 1
33065375 10.1016/j.ejmech.2020.112842 Histamine H1 receptor 1
33065375 10.1016/j.ejmech.2020.112842 Alpha-1B adrenergic receptor 1
33065375 10.1016/j.ejmech.2020.112842 Muscarinic acetylcholine receptor M3 1
33065375 10.1016/j.ejmech.2020.112842 5-hydroxytryptamine receptor 2C 1
33065375 10.1016/j.ejmech.2020.112842 5-hydroxytryptamine receptor 2A 1
33065375 10.1016/j.ejmech.2020.112842 Alpha-1A adrenergic receptor 1
33065375 10.1016/j.ejmech.2020.112842 D(2) dopamine receptor 1
33065375 10.1016/j.ejmech.2020.112842 BXPC-3 1
33065375 10.1016/j.ejmech.2020.112842 THP-1 1

Data from ChEMBL 36 via Core Engine