Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL68910

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1cccnn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL68910
Phase Preclinical
Structure Type MOL
InChI Key QRMUIZFGAKVYIU-GZTJUZNOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
2.61
ALogP
4
HBA
1
HBD
53.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21N5S
MW 303.43
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.81

Activity Summary

IC50 2 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.48 6.48 330.0 1
HT-29
CHEMBL384
 IC50 5.65 5.65 2220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 330.0 nM 6.48 Cytotoxic activity against human acute lymphoblastic leukemia (CCRF-CEM) cell li... 11405653
HT-29 IC50 = 2220.0 nM 5.65 Cytotoxic activity against colon adenocarcinoma (HT-29) cell line 11405653

Literature References

PubMed DOI Target Context # Activities
11405653 10.1021/jm000979z CCRF-CEM 1
11405653 10.1021/jm000979z HT-29 1

Data from ChEMBL 36 via Core Engine