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Compound Detail

CHEMBL86889

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CCOC(=O)C1=C(C)N=C(S)NC1c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86889
Phase Preclinical
Structure Type MOL
InChI Key TWRZPKOGAMULBM-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
2.36
ALogP
6
HBA
2
HBD
93.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N3O4S
MW 321.36
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.34

Activity Summary

IC50 6 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 IC50 5.5 5.15 3200.0 2
MCF7
CHEMBL387
 IC50 4.49 4.49 32200.0 1
A549
CHEMBL392
 IC50 4.35 4.35 44900.0 1
HCT-116
CHEMBL394
 IC50 4.24 4.24 58000.0 1
MM1.S
CHEMBL4296471
 IC50 4.01 4.01 96500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta IC50 = 3200.0 nM 5.5 Vasodilating activity in Wistar rat aortic rings assessed as reduction in phenyl... 31673316
Aorta IC50 = 16000.0 nM 4.8 Vasodilating activity in Wistar rat aortic rings assessed as reduction in KCl-in... 31673316
MCF7 IC50 = 32200.0 nM 4.49 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 31673316
A549 IC50 = 44900.0 nM 4.35 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 31673316
HCT-116 IC50 = 58000.0 nM 4.24 Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT... 31673316
MM1.S IC50 = 96500.0 nM 4.01 Antiproliferative activity against human MM1S cells incubated for 72 hrs by MTT ... 31673316

Literature References

PubMed DOI Target Context # Activities
31673316 10.1039/C9MD00108E Aorta 5
28683403 10.1016/j.ejmech.2017.06.024 Unchecked 2
31673316 10.1039/C9MD00108E Voltage-gated L-type calcium channel 2
2391701 10.1021/jm00171a044 Voltage-gated L-type calcium channel 1
1387168 10.1021/jm00095a023 Oryctolagus cuniculus 1
1387168 10.1021/jm00095a023 Rattus norvegicus 1
31673316 10.1039/C9MD00108E MM1.S 1
31673316 10.1039/C9MD00108E A549 1
31673316 10.1039/C9MD00108E HCT-116 1
31673316 10.1039/C9MD00108E MCF7 1
31673316 10.1039/C9MD00108E Unchecked 1
31673316 10.1039/C9MD00108E Kinesin-like protein KIF11 1

Data from ChEMBL 36 via Core Engine