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Compound Detail

CHEMBL7075

SHETA-2
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CC1(C)CC(C)(C)c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc2S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7075
Name SHETA-2
Phase Preclinical
Structure Type MOL
InChI Key FWWKIYPMUZVMQG-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

401.6
MW (Da)
5.96
ALogP
4
HBA
2
HBD
67.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O2S2
MW 401.56
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.19

Activity Summary

IC50 4 meas. best 5.53
Kd 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stress-70 protein, mitochondrial
CHEMBL4295757
 Kd 6.22 6.22 600.0 1
A2780
CHEMBL614004
 IC50 5.53 5.5075 2980.0 4

Pharmacokinetic Data

Parameter Value Units Species
F 1.0 % Rattus norvegicus
T1/2 12.7 hr Mus musculus
T1/2 42.4 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stress-70 protein, mitochondrial Kd = 600.0 nM 6.22 Binding affinity to mortalin substrate binding domain (unknown origin) 31831296
A2780 IC50 = 2980.0 nM 5.53 Growth inhibition of human A2780 cells after 72 hrs by MTS dye based cell titer-... 25880346
A2780 IC50 = 3170.0 nM 5.5 Growth inhibition of human A2780 cells after 72 hrs by CellTiter-96 assay 30245396
A2780 IC50 = 3170.0 nM 5.5 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 30878829
A2780 IC50 = 3170.0 nM 5.5 Antiproliferative activity against human A2780 cells assessed as cell growth inh... 31831296

Literature References

PubMed DOI Target Context # Activities
14761202 10.1021/jm030346v OVCAR-3 2
31831296 10.1016/j.bmc.2019.115244 Stress-70 protein, mitochondrial 2
31831296 10.1016/j.bmc.2019.115244 A2780 2
30878829 10.1016/j.ejmech.2019.03.010 A2780 2
30245396 10.1016/j.ejmech.2018.09.036 A2780 2
25880346 10.1016/j.ejmech.2015.03.070 Plasma 2
25880346 10.1016/j.ejmech.2015.03.070 A2780 2
25701251 10.1016/j.bmcl.2015.01.042 NON-PROTEIN TARGET 2
25701251 10.1016/j.bmcl.2015.01.042 DU-145 2
25701251 10.1016/j.bmcl.2015.01.042 MDA-MB-453 2
25701251 10.1016/j.bmcl.2015.01.042 T47D 2
25701251 10.1016/j.bmcl.2015.01.042 MCF7 2
25701251 10.1016/j.bmcl.2015.01.042 Rattus norvegicus 2
14761202 10.1021/jm030346v SK-OV-3 2
14761202 10.1021/jm030346v Caov-3 cell line 2
25701251 10.1016/j.bmcl.2015.01.042 LNCaP 1
25701251 10.1016/j.bmcl.2015.01.042 ADMET 1
30245396 10.1016/j.ejmech.2018.09.036 Canis familiaris 1
30245396 10.1016/j.ejmech.2018.09.036 Rattus norvegicus 1
30878829 10.1016/j.ejmech.2019.03.010 Unchecked 1

Data from ChEMBL 36 via Core Engine