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Compound Detail

CHEMBL4210153

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COc1ccc(NC[C@]23CC[C@@H]4[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]4(C)[C@@H]2C[C@@H](C2=CCOC2=O)O3)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210153
Phase Preclinical
Structure Type MOL
InChI Key PRGYWEDIWWRUED-VSAYKLRDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

585.7
MW (Da)
4.45
ALogP
10
HBA
1
HBD
118.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H43NO9
MW 585.69
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 1.92

Activity Summary

IC50 2 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.62 4.62 24120.0 1
P388
CHEMBL389
 IC50 4.54 4.54 28820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 24120.0 nM 4.62 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability b... 28755636
P388 IC50 = 28820.0 nM 4.54 Cytotoxicity against mouse P388 cells assessed as reduction in cell viability by... 28755636

Literature References

PubMed DOI Target Context # Activities
28755636 10.1016/j.ejmech.2017.07.035 HT-29 1
28755636 10.1016/j.ejmech.2017.07.035 KB 1
28755636 10.1016/j.ejmech.2017.07.035 P388 1
28755636 10.1016/j.ejmech.2017.07.035 MCF7 1
28755636 10.1016/j.ejmech.2017.07.035 A549 1
28755636 10.1016/j.ejmech.2017.07.035 Unchecked 1

Data from ChEMBL 36 via Core Engine