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Compound Detail

CHEMBL1822416

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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)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1822416
Phase Preclinical
Structure Type MOL
InChI Key KVYPAYCUCJEEQN-UWZSICEDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

748.8
MW (Da)
4.38
ALogP
13
HBA
1
HBD
168.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H40N4O11S
MW 748.81
Aromatic Rings 3
Heavy Atoms 53
NP-Likeness -0.05

Activity Summary

IC50 3 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 6.8 6.8 160.0 1
A549
CHEMBL392
 IC50 6.74 6.74 183.0 1
HeLa
CHEMBL399
 IC50 6.72 6.72 191.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 160.0 nM 6.8 Cytotoxicity against human SiHa cells after 48 hrs by MTT assay 21733601
A549 IC50 = 183.0 nM 6.74 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 21733601
HeLa IC50 = 191.0 nM 6.72 Cytotoxicity against human HeLa 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