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Compound Detail

CHEMBL5428657

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COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(C)(=O)=O)cc2)N1C(=O)CCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5428657
Phase Preclinical
Structure Type MOL
InChI Key GONRCSSWFFDKDJ-NQIIRXRSSA-N
2
Targets
10
Activities
1
Assay Types
12
PK Parameters
7
Publications
0
Known Names

Molecular Properties

460.9
MW (Da)
2.83
ALogP
5
HBA
1
HBD
96.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN2O5S
MW 460.94
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.56

Activity Summary

EC50 10 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 EC50 7.05 6.3825 90.0 8
NCI-H1703
CHEMBL1075522
 EC50 6.93 6.125 117.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 16200.0 ng.hr.mL-1 Mus musculus
AUC 1890.0 ng.hr.mL-1 Mus musculus
CL 1213.33 mL.min-1.kg-1 Mus musculus
CL 68.33 mL.min-1.kg-1 Homo sapiens
Cmax 11519.94 nM Mus musculus
Cmax 1995.92 nM Mus musculus
Fu 0.263 - Homo sapiens
T1/2 5.467 hr Mus musculus
T1/2 14.33 hr Homo sapiens
T1/2 1.317 hr -
T1/2 1.7 hr Mus musculus
T1/2 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 EC50 = 90.0 nM 7.05 Induction of ferroptosis in GPX4-dependent human HT-1080 cells assessed as cell ... 36877935
NCI-H1703 EC50 = 117.0 nM 6.93 Induction of ferroptosis in human NCI-H1703 cells assessed as cell viability inc... 36877935
HT-1080 EC50 = 170.0 nM 6.77 Induction of ferroptosis in GPX4-dependent human HT-1080 cells assessed as cell ... 36877935
HT-1080 EC50 = 270.0 nM 6.57 Induction of ferroptosis in GPX4-dependent human HT-1080 cells assessed as cell ... 36877935
HT-1080 EC50 = 490.0 nM 6.31 Induction of ferroptosis in GPX4-dependent human HT-1080 cells assessed as cell ... 36877935
HT-1080 EC50 = 520.0 nM 6.28 Induction of ferroptosis in GPX4-dependent human HT-1080 cells assessed as cell ... 36877935
HT-1080 EC50 = 770.0 nM 6.11 Induction of ferroptosis in GPX4-dependent human HT-1080 cells assessed as cell ... 36877935
HT-1080 EC50 = 850.0 nM 6.07 Induction of ferroptosis in GPX4-dependent human HT-1080 cells assessed as cell ... 36877935
HT-1080 EC50 = 1260.0 nM 5.9 Induction of ferroptosis in GPX4-dependent human HT-1080 cells assessed as cell ... 36877935
NCI-H1703 EC50 = 4740.0 nM 5.32 Induction of ferroptosis in human NCI-H1703 cells assessed as cell viability inc... 36877935

Literature References

PubMed DOI Target Context # Activities
36877935 10.1021/acs.jmedchem.2c01415 ADMET 17
36877935 10.1021/acs.jmedchem.2c01415 HT-1080 10
36877935 10.1021/acs.jmedchem.2c01415 Phospholipid hydroperoxide glutathione peroxidase GPX4 5
36877935 10.1021/acs.jmedchem.2c01415 WSUDLCL2 5
36877935 10.1021/acs.jmedchem.2c01415 NCI-H1703 2
36877935 10.1021/acs.jmedchem.2c01415 No relevant target 2
36877935 10.1021/acs.jmedchem.2c01415 Mus musculus 1

Data from ChEMBL 36 via Core Engine