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Compound Detail

CHEMBL4867506

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CCc1c2c(nc3ccc(O)c(CO)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867506
Phase Preclinical
Structure Type MOL
InChI Key YGSDDQPFUOKWIJ-QHCPKHFHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
1.84
ALogP
8
HBA
3
HBD
121.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O6
MW 422.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 1.12

Activity Summary

IC50 2 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.17 6.17 680.0 1
A549
CHEMBL392
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 680.0 nM 6.17 Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth mea... 34048881
A549 IC50 = 11000.0 nM 4.96 Cytotoxicity against human A549 cells assessed as inhibition of cell growth meas... 34048881

Literature References

PubMed DOI Target Context # Activities
34048881 10.1016/j.bmcl.2021.128146 HT-29 1
34048881 10.1016/j.bmcl.2021.128146 A549 1
34048881 10.1016/j.bmcl.2021.128146 CCD-841CoN 1

Data from ChEMBL 36 via Core Engine