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Compound Detail

CHEMBL438288

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CNC(=S)NN=C(c1ccccn1)c1ccccn1

Basic Information

ChEMBL ID CHEMBL438288
Phase Preclinical
Structure Type MOL
InChI Key OEFGBCQLTZFCSA-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

271.4
MW (Da)
1.32
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.50
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 C13H13N5S
MW 271.35
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.42

Activity Summary

IC50 4 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
IC50 6.75 6.6133 180.0 3
HL-60
CHEMBL383
IC50 5.85 5.85 1410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
17064069 10.1021/jm0606342 Unchecked 4
17064069 10.1021/jm0606342 No relevant target 1
17064069 10.1021/jm0606342 SK-N-MC 1
17602603 10.1021/jm070445z No relevant target 1
17602603 10.1021/jm070445z SK-N-MC 1
19090766 10.1021/jm801012z No relevant target 1
19090766 10.1021/jm801012z HL-60 1
19601577 10.1021/jm900552r No relevant target 1
22861499 10.1021/jm300768u SK-N-MC 1

Data from ChEMBL 36 via Core Engine