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Compound Detail

CHEMBL4547135

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O=[N+]([O-])c1ccc(N2CCN(C(=S)N/N=C\c3ccccn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4547135
Phase Preclinical
Structure Type MOL
InChI Key ZVMNMLQSMHZATL-UYRXBGFRSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
2.02
ALogP
6
HBA
1
HBD
86.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N6O2S
MW 370.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.24

Activity Summary

IC50 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 8.0 7.26 10.0 2
MCF7
CHEMBL387
 IC50 7.68 7.68 21.0 1
U-251
CHEMBL615022
 IC50 7.44 7.44 36.0 1
Hs 683
CHEMBL612596
 IC50 5.33 5.33 4680.0 1
NHDF
CHEMBL614200
 IC50 4.88 4.88 13280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 10.0 nM 8.0 Antiproliferative activity against human HCT116 cells deficient in p53 incubated... 30921758
MCF7 IC50 = 21.0 nM 7.68 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTS ... 30921758
U-251 IC50 = 36.0 nM 7.44 Antiproliferative activity against human U251 cells incubated for 72 hrs by MTS ... 30921758
HCT-116 IC50 = 300.0 nM 6.52 Antiproliferative activity against human HCT116 cells expressing wild type p53 i... 30921758
Hs 683 IC50 = 4680.0 nM 5.33 Antiproliferative activity against human Hs683 cells incubated for 72 hrs by MTS... 30921758
NHDF IC50 = 13280.0 nM 4.88 Antiproliferative activity against human NHDF cells incubated for 72 hrs by MTS ... 30921758

Literature References

PubMed DOI Target Context # Activities
30921758 10.1016/j.ejmech.2019.03.027 HCT-116 15
30921758 10.1016/j.ejmech.2019.03.027 MCF7 10
30921758 10.1016/j.ejmech.2019.03.027 U-251 8
30921758 10.1016/j.ejmech.2019.03.027 Unchecked 5
30921758 10.1016/j.ejmech.2019.03.027 Hs 683 1
30921758 10.1016/j.ejmech.2019.03.027 NHDF 1
30921758 10.1016/j.ejmech.2019.03.027 Calf thymus DNA 1

Data from ChEMBL 36 via Core Engine