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Compound Detail

CHEMBL4217544

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CC(=O)OC[C@@]1(C)[C@H]2CC[C@]3(CNc4ccc(Br)cc4)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 CHEMBL4217544
Phase Preclinical
Structure Type MOL
InChI Key YMPLNIQNQYJSQW-HPWYOLBOSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

604.5
MW (Da)
5.20
ALogP
8
HBA
1
HBD
100.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38BrNO7
MW 604.54
Aromatic Rings 1
Heavy Atoms 39
NP-Likeness 2.02

Activity Summary

IC50 6 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.21 5.21 6090.0 1
A549
CHEMBL392
 IC50 5.21 5.21 6140.0 1
MCF7
CHEMBL387
 IC50 5.16 5.16 6930.0 1
P388
CHEMBL389
 IC50 5.13 5.13 7470.0 1
Unchecked
CHEMBL612545
 IC50 5.08 5.08 8400.0 1
KB
CHEMBL398
 IC50 4.68 4.68 21080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 6090.0 nM 5.21 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability b... 28755636
A549 IC50 = 6140.0 nM 5.21 Cytotoxicity against human A549 cells assessed as reduction in cell viability by... 28755636
MCF7 IC50 = 6930.0 nM 5.16 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability by... 28755636
P388 IC50 = 7470.0 nM 5.13 Cytotoxicity against mouse P388 cells assessed as reduction in cell viability by... 28755636
Unchecked IC50 = 8400.0 nM 5.08 Cytotoxicity against rat ASK cells assessed as reduction in cell viability by SR... 28755636
KB IC50 = 21080.0 nM 4.68 Cytotoxicity against human KB cells assessed as reduction in cell viability by S... 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