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Compound Detail

CHEMBL205344

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c1ccc(-c2cc3ncnc(NCc4ccc5c(c4)OCO5)c3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205344
Phase Preclinical
Structure Type MOL
InChI Key XMFKHUJYYBHBPH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
4.70
ALogP
6
HBA
1
HBD
56.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15N3O2S
MW 361.43
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.13

Activity Summary

EC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1299
CHEMBL612255
 EC50 6.16 6.16 700.0 1
T47D
CHEMBL614361
 EC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1299 EC50 = 700.0 nM 6.16 Induction of apoptosis in human H1299 cells assessed as caspase activation after... 19464890
T47D EC50 = 1000.0 nM 6.0 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 19464890

Literature References

PubMed DOI Target Context # Activities
16570931 10.1021/jm051209w Chlamydia pneumoniae 4
16570931 10.1021/jm051209w HL 2
19464890 10.1016/j.bmcl.2009.04.145 T47D 1
19464890 10.1016/j.bmcl.2009.04.145 NCI-H1299 1

Data from ChEMBL 36 via Core Engine