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Compound Detail

CHEMBL4203597

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CC(=O)OC[C@@]1(C)[C@H]2CC[C@]3(CNc4ccccc4F)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 CHEMBL4203597
Phase Preclinical
Structure Type MOL
InChI Key KNNUVIZDEHSERJ-HPWYOLBOSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

543.6
MW (Da)
4.58
ALogP
8
HBA
1
HBD
100.2
PSA (Ų)
0.39
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 C30H38FNO7
MW 543.63
Aromatic Rings 1
Heavy Atoms 39
NP-Likeness 1.82

Activity Summary

IC50 6 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.19 5.19 6500.0 1
P388
CHEMBL389
 IC50 5.12 5.12 7500.0 1
A549
CHEMBL392
 IC50 5.07 5.07 8450.0 1
MCF7
CHEMBL387
 IC50 4.93 4.93 11810.0 1
KB
CHEMBL398
 IC50 4.58 4.58 26530.0 1
Unchecked
CHEMBL612545
 IC50 4.56 4.56 27760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 6500.0 nM 5.19 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability b... 28755636
P388 IC50 = 7500.0 nM 5.12 Cytotoxicity against mouse P388 cells assessed as reduction in cell viability by... 28755636
A549 IC50 = 8450.0 nM 5.07 Cytotoxicity against human A549 cells assessed as reduction in cell viability by... 28755636
MCF7 IC50 = 11810.0 nM 4.93 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability by... 28755636
KB IC50 = 26530.0 nM 4.58 Cytotoxicity against human KB cells assessed as reduction in cell viability by S... 28755636
Unchecked IC50 = 27760.0 nM 4.56 Cytotoxicity against rat ASK cells assessed as reduction in cell viability by SR... 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