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Compound Detail

CHEMBL1822417

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COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)N[C@H](CCSC)C(=O)N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1822417
Phase Preclinical
Structure Type MOL
InChI Key DHTRMESCXQVLFO-BFPLWUPNSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

627.7
MW (Da)
2.55
ALogP
11
HBA
2
HBD
133.9
PSA (Ų)
0.40
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37N3O9S
MW 627.72
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 0.47

Activity Summary

IC50 3 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 7.08 7.08 83.9 1
HeLa
CHEMBL399
 IC50 6.69 6.69 203.0 1
A549
CHEMBL392
 IC50 6.68 6.68 208.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 83.9 nM 7.08 Cytotoxicity against human SiHa cells after 48 hrs by MTT assay 21733601
HeLa IC50 = 203.0 nM 6.69 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 21733601
A549 IC50 = 208.0 nM 6.68 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 21733601

Literature References

PubMed DOI Target Context # Activities
21733601 10.1016/j.ejmech.2011.06.004 A549 1
21733601 10.1016/j.ejmech.2011.06.004 HeLa 1
21733601 10.1016/j.ejmech.2011.06.004 SiHa 1

Data from ChEMBL 36 via Core Engine