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Compound Detail

CHEMBL365563

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Cc1nc2cc3c4c(cccc4c2s1)C(=O)N(CCN(C)C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365563
Phase Preclinical
Structure Type MOL
InChI Key XERHCEQZOLYNBR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.92
ALogP
5
HBA
0
HBD
53.5
PSA (Ų)
0.69
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 C18H17N3O2S
MW 339.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.36

Activity Summary

IC50 2 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 7.51 7.51 31.0 1
A549
CHEMBL392
 IC50 7.08 7.08 82.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 31.0 nM 7.51 Cytotoxic concentration against murine P388 leukemia cell line growth determined... 15876532
A549 IC50 = 82.8 nM 7.08 Cytotoxic concentration against human A549 lung cancer cell line determined by s... 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