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Compound Detail

CHEMBL396764

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C=CCNC(=S)N/N=C(\c1cccc([N+](=O)[O-])c1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396764
Phase Preclinical
Structure Type MOL
InChI Key YMSLWZQUSVQXCX-XDJHFCHBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
2.39
ALogP
5
HBA
2
HBD
92.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N5O2S
MW 341.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.00

Activity Summary

IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 7.89 7.89 13.0 1
MRC5
CHEMBL614181
 IC50 5.62 5.62 2390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 13.0 nM 7.89 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 17602603
MRC5 IC50 = 2390.0 nM 5.62 Antiproliferative activity against human MRC5 cells after 72 hrs by MTT assay 17602603

Literature References

PubMed DOI Target Context # Activities
17602603 10.1021/jm070445z SK-N-MC 2
17602603 10.1021/jm070445z MRC5 1
17602603 10.1021/jm070445z No relevant target 1

Data from ChEMBL 36 via Core Engine