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Compound Detail

CHEMBL68993

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CC/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1cccnn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL68993
Phase Preclinical
Structure Type MOL
InChI Key WXQHTHDLZYOVAA-XMHGGMMESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

317.5
MW (Da)
3.00
ALogP
4
HBA
1
HBD
53.7
PSA (Ų)
0.40
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 C16H23N5S
MW 317.46
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.88

Activity Summary

IC50 2 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.11 6.11 770.0 1
HT-29
CHEMBL384
 IC50 5.86 5.86 1370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 770.0 nM 6.11 Cytotoxic activity against human acute lymphoblastic leukemia (CCRF-CEM) cell li... 11405653
HT-29 IC50 = 1370.0 nM 5.86 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