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Compound Detail

CHEMBL5569478

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C#CCN(Cc1ccc(S(=O)(=O)N(C)C#C)cc1)c1ccc(-c2nc3ccccc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5569478
Phase Preclinical
Structure Type MOL
InChI Key ATHNKGWONRDIKH-UHFFFAOYSA-N
8
Targets
14
Activities
1
Assay Types
3
PK Parameters
17
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
4.81
ALogP
5
HBA
0
HBD
53.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21N3O2S2
MW 471.61
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.79

Activity Summary

IC50 14 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H522
CHEMBL614387
 IC50 8.52 8.52 3.0 1
ASPC1
CHEMBL612588
 IC50 7.85 7.5357 14.0 7
HPAF-II
CHEMBL1075467
 IC50 7.7 7.7 20.0 1
SW1990
CHEMBL1075592
 IC50 7.7 7.7 20.0 1
CFPAC-1
CHEMBL613506
 IC50 7.7 7.7 20.0 1
PANC-1
CHEMBL614139
 IC50 7.7 7.7 20.0 1
BXPC-3
CHEMBL614530
 IC50 7.7 7.7 20.0 1
MIA PaCa-2
CHEMBL614725
 IC50 7.7 7.7 20.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 915.0 ng.hr.mL-1 Rattus norvegicus
Cmax 2.253 ug.mL-1 Rattus norvegicus
T1/2 2.55 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H522 IC50 = 3.0 nM 8.52 Induction of ferroptosis in human NCI-H522 cells assessed as reduction in cell v... 38265413
ASPC1 IC50 = 14.0 nM 7.85 Induction of ferroptosis in human ASPC1 cells assessed as reduction in cell viab... 38265413
CFPAC-1 IC50 = 20.0 nM 7.7 Antiproliferative activity against human CFPAC-1 cells assessed as inhibition of... 38265413
PANC-1 IC50 = 20.0 nM 7.7 Antiproliferative activity against human PANC-1 cells assessed as inhibition of ... 38265413
BXPC-3 IC50 = 20.0 nM 7.7 Antiproliferative activity against human BXPC-3 cells assessed as inhibition of ... 38265413
MIA PaCa-2 IC50 = 20.0 nM 7.7 Antiproliferative activity against human MIA PaCa-2 cells assessed as inhibition... 38265413
HPAF-II IC50 = 20.0 nM 7.7 Antiproliferative activity against human HPAF-II cells assessed as inhibition of... 38265413
SW1990 IC50 = 20.0 nM 7.7 Antiproliferative activity against human SW1990 cells assessed as inhibition of ... 38265413
ASPC1 IC50 = 22.0 nM 7.66 Antiproliferative activity against human AsPC1 cells assessed as inhibition of c... 38265413
ASPC1 IC50 = 26.0 nM 7.58 Induction of ferroptosis in human ASPC1 cells assessed as reduction in cell viab... 38265413
ASPC1 IC50 = 29.0 nM 7.54 Induction of ferroptosis in human ASPC1 cells assessed as reduction in cell viab... 38265413
ASPC1 IC50 = 33.0 nM 7.48 Induction of ferroptosis in human ASPC1 cells assessed as reduction in cell viab... 38265413
ASPC1 IC50 = 37.0 nM 7.43 Induction of ferroptosis in human ASPC1 cells assessed as reduction in cell viab... 38265413
ASPC1 IC50 = 62.0 nM 7.21 Induction of ferroptosis in human ASPC1 cells assessed as reduction in cell viab... 38265413

Literature References

PubMed DOI Target Context # Activities
38265413 10.1021/acs.jmedchem.3c01608 Phospholipid hydroperoxide glutathione peroxidase GPX4 25
38265413 10.1021/acs.jmedchem.3c01608 ASPC1 20
38265413 10.1021/acs.jmedchem.3c01608 ADMET 5
38265413 10.1021/acs.jmedchem.3c01608 Mus musculus 2
38265413 10.1021/acs.jmedchem.3c01608 MIA PaCa-2 1
38265413 10.1021/acs.jmedchem.3c01608 HPAF-II 1
38265413 10.1021/acs.jmedchem.3c01608 SW1990 1
38265413 10.1021/acs.jmedchem.3c01608 Capan-2 1
38265413 10.1021/acs.jmedchem.3c01608 BXPC-3 1
38265413 10.1021/acs.jmedchem.3c01608 PANC-1 1
38265413 10.1021/acs.jmedchem.3c01608 Fructose-bisphosphate aldolase A 1
38265413 10.1021/acs.jmedchem.3c01608 Phosphoglycerate kinase 1 1
38265413 10.1021/acs.jmedchem.3c01608 Large ribosomal subunit protein eL28 1
38265413 10.1021/acs.jmedchem.3c01608 Unchecked 1
38265413 10.1021/acs.jmedchem.3c01608 NCI-H522 1
38265413 10.1021/acs.jmedchem.3c01608 HCT-116 1
38265413 10.1021/acs.jmedchem.3c01608 CFPAC-1 1

Data from ChEMBL 36 via Core Engine