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Compound Detail

CHEMBL1915697

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O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915697
Phase Preclinical
Structure Type MOL
InChI Key BBQXPPDEGMEEIF-UHFFFAOYSA-N
8
Targets
21
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
2.24
ALogP
5
HBA
3
HBD
108.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11N5O3S
MW 341.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.84

Activity Summary

IC50 21 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.68 5.166 2070.0 5
KB-V1
CHEMBL4296451
 IC50 5.35 5.345 4466.8 2
LLC-PK1
CHEMBL614577
 IC50 5.35 4.95 4460.0 2
MES-SA/Dx5
CHEMBL613827
 IC50 5.33 5.2567 4677.4 3
KB 3-1
CHEMBL614590
 IC50 5.11 5.1 7762.5 2
MES-SA
CHEMBL614343
 IC50 5.07 4.97 8511.4 3
Unchecked
CHEMBL612545
 IC50 5.06 5.055 8780.0 2
A2780
CHEMBL614004
 IC50 4.61 4.6 24547.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2070.0 nM 5.68 Cytotoxicity against vinblastine-selected human KBV1 cells after 72 hrs by MTT a... 21721528
LLC-PK1 IC50 = 4460.0 nM 5.35 Cytotoxicity against pig LLC-PK1 cells after 72 hrs by MTT assay 21721528
KB-V1 IC50 = 4466.84 nM 5.35 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
KB-V1 IC50 = 4580.0 nM 5.34 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
MES-SA/Dx5 IC50 = 4677.35 nM 5.33 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
MES-SA/Dx5 IC50 = 4740.0 nM 5.32 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
NON-PROTEIN TARGET IC50 = 6350.0 nM 5.2 Cytotoxicity against P-gp expressing human KBV1 cells after 72 hrs by MTT assay ... 21721528
NON-PROTEIN TARGET IC50 = 7210.0 nM 5.14 Cytotoxicity against P-gp expressing human KBV1 revertant cells after 72 hrs by ... 21721528
MES-SA/Dx5 IC50 = 7550.0 nM 5.12 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
KB 3-1 IC50 = 7762.47 nM 5.11 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB 3-1 IC50 = 8196.0 nM 5.09 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 8511.38 nM 5.07 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
Unchecked IC50 = 8780.0 nM 5.06 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
Unchecked IC50 = 8912.51 nM 5.05 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
MES-SA IC50 = 9170.0 nM 5.04 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
NON-PROTEIN TARGET IC50 = 10010.0 nM 5.0 Cytotoxicity against P-gp-negative human KB-3-1 cells after 72 hrs by MTT assay ... 21721528
NON-PROTEIN TARGET IC50 = 15630.0 nM 4.81 Cytotoxicity against human KB-3-1 cells after 72 hrs by MTT assay 21721528
MES-SA IC50 = 15760.0 nM 4.8 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
A2780 IC50 = 24547.09 nM 4.61 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
A2780 IC50 = 25700.0 nM 4.59 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177

Literature References

PubMed DOI Target Context # Activities
27161177 10.1016/j.ejmech.2016.03.078 Unchecked 9
21721528 10.1021/jm2006047 NON-PROTEIN TARGET 6
27161177 10.1016/j.ejmech.2016.03.078 MES-SA/Dx5 5
21721528 10.1021/jm2006047 LLC-PK1 3
27161177 10.1016/j.ejmech.2016.03.078 MES-SA 3
27161177 10.1016/j.ejmech.2016.03.078 KB-V1 3
21721528 10.1021/jm2006047 NCI-H460 2
27161177 10.1016/j.ejmech.2016.03.078 KB 3-1 2
27161177 10.1016/j.ejmech.2016.03.078 A2780 2
21721528 10.1021/jm2006047 Unchecked 1
21721528 10.1021/jm2006047 No relevant target 1

Data from ChEMBL 36 via Core Engine