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Compound Detail

CHEMBL69491

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C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1cnccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69491
Phase Preclinical
Structure Type MOL
InChI Key HCNCHPUSRLRNJS-WOJGMQOQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
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 303.44
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.79

Activity Summary

IC50 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.96 7.96 11.0 1
HT-29
CHEMBL384
 IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 11.0 nM 7.96 Cytotoxic activity against human acute lymphoblastic leukemia (CCRF-CEM) cell li... 11405653
HT-29 IC50 = 11.0 nM 7.96 Cytotoxic activity against colon adenocarcinoma (HT-29) cell line 11405653

Literature References

PubMed DOI Target Context # Activities
1354751 10.1021/jm00095a027 HuT78 1
1354751 10.1021/jm00095a027 MT4 1
11405653 10.1021/jm000979z CCRF-CEM 1
11405653 10.1021/jm000979z HT-29 1

Data from ChEMBL 36 via Core Engine