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Compound Detail

CHEMBL191590

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CCN(CC)CCN1C(=O)c2cccc3c2c(cc2nc(C)sc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191590
Phase Preclinical
Structure Type MOL
InChI Key NJQUNYNFNIHJGS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
3.70
ALogP
5
HBA
0
HBD
53.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O2S
MW 367.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.42

Activity Summary

IC50 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.8 6.8 158.0 1
P388
CHEMBL389
 IC50 6.19 6.19 640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 158.0 nM 6.8 Cytotoxic concentration against human A549 lung cancer cell line determined by s... 15876532
P388 IC50 = 640.0 nM 6.19 Cytotoxic concentration against murine P388 leukemia cell line growth determined... 15876532

Literature References

PubMed DOI Target Context # Activities
15876532 10.1016/j.bmcl.2005.04.012 Nucleic Acid 1
15876532 10.1016/j.bmcl.2005.04.012 A549 1
15876532 10.1016/j.bmcl.2005.04.012 P388 1

Data from ChEMBL 36 via Core Engine