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Compound Detail

CHEMBL4212858

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CC(=O)OC[C@@]1(C)[C@H]2CC[C@]3(CNc4ccccc4)O[C@H](C4=CCOC4=O)C[C@H]3[C@]2(C)CC[C@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4212858
Phase Preclinical
Structure Type MOL
InChI Key LQGOUMFTPVIFFB-HPWYOLBOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

525.6
MW (Da)
4.44
ALogP
8
HBA
1
HBD
100.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H39NO7
MW 525.64
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 2.15

Activity Summary

IC50 2 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.59 4.59 25720.0 1
P388
CHEMBL389
 IC50 4.4 4.4 39960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 25720.0 nM 4.59 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability b... 28755636
P388 IC50 = 39960.0 nM 4.4 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