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Compound Detail

CHEMBL1808829

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COc1cc2c(cc1O)CCN(C(=O)/C=C/c1ccccc1)[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1808829
Phase Preclinical
Structure Type MOL
InChI Key MPIJWVINSIJMGK-UBUYTZHGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

901.0
MW (Da)
5.94
ALogP
15
HBA
2
HBD
180.6
PSA (Ų)
0.14
QED
3
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H48N4O11S
MW 901.01
Aromatic Rings 4
Heavy Atoms 65
NP-Likeness 1.24

Activity Summary

IC50 3 meas. best 10.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 10.28 10.28 0.1 1
DU-145
CHEMBL613508
 IC50 9.62 9.62 0.2 1
QG-56
CHEMBL612268
 IC50 9.48 9.48 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 0.053 nM 10.28 Cytotoxicity against human HCT116 cells after 4 days by MTT assay 21752654
DU-145 IC50 = 0.24 nM 9.62 Cytotoxicity against human DU145 cells after 4 days by MTT assay 21752654
QG-56 IC50 = 0.33 nM 9.48 Cytotoxicity against human QG56 cells after 4 days by MTT assay 21752654

Literature References

PubMed DOI Target Context # Activities
21752654 10.1016/j.bmc.2011.06.047 QG-56 1
21752654 10.1016/j.bmc.2011.06.047 HCT-116 1
21752654 10.1016/j.bmc.2011.06.047 DU-145 1

Data from ChEMBL 36 via Core Engine