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Compound Detail

CHEMBL4784749

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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1nnc(C)[nH]1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784749
Phase Preclinical
Structure Type MOL
InChI Key QEZWXNNXELRWFZ-CCMHPANESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

664.7
MW (Da)
1.73
ALogP
14
HBA
4
HBD
195.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H36N4O11
MW 664.67
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness 1.11

Activity Summary

EC50 2 meas. best 10.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK-293T
CHEMBL3706568
 EC50 10.48 10.48 0.0 1
MES-SA
CHEMBL614343
 EC50 10.47 10.47 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK-293T EC50 = 0.033 nM 10.48 Cytotoxicity against HEK293T cells assessed as reduction in cell viability 33127540
MES-SA EC50 = 0.034 nM 10.47 Cytotoxicity against human MES-SA cells assessed as reduction in cell viability 33127540

Literature References

PubMed DOI Target Context # Activities
33127540 10.1016/j.bmcl.2020.127640 MES-SA 1
33127540 10.1016/j.bmcl.2020.127640 MES-SA/Dx5 1
33127540 10.1016/j.bmcl.2020.127640 HEK-293T 1

Data from ChEMBL 36 via Core Engine