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Compound Detail

CHEMBL5276378

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COc1ccc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)N32)OCO4)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5276378
Phase Preclinical
Structure Type MOL
InChI Key TWYMXPGQWZMVFX-ORAYPTAESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
2.90
ALogP
6
HBA
0
HBD
66.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19NO6
MW 369.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.23

Activity Summary

IC50 2 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.23 6.23 593.2 1
HT-29
CHEMBL384
 IC50 6.12 6.12 754.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 593.2 nM 6.23 Antiproliferative activity against human K562 cells measured after 72 hrs by MTT... 36471625
HT-29 IC50 = 754.8 nM 6.12 Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... 36471625

Literature References

PubMed DOI Target Context # Activities
36471625 10.1021/acs.jmedchem.2c01595 K562 1
36471625 10.1021/acs.jmedchem.2c01595 MCF7 1
36471625 10.1021/acs.jmedchem.2c01595 HT-29 1
36471625 10.1021/acs.jmedchem.2c01595 HCT-116 1

Data from ChEMBL 36 via Core Engine