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Compound Detail

CHEMBL4854987

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COc1cc(C(=O)c2cn(-c3ccc(F)cc3)cc2-c2ccncc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854987
Phase Preclinical
Structure Type MOL
InChI Key HSFUMBZPJRQQBQ-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
4.94
ALogP
6
HBA
0
HBD
62.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21FN2O4
MW 432.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.70

Activity Summary

IC50 9 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.05 8.05 9.0 1
KBM5
CHEMBL4483250
 IC50 7.91 7.895 12.2 2
KU812 cell line
CHEMBL613997
 IC50 7.91 7.91 12.4 1
U-87 MG
CHEMBL614247
 IC50 7.41 7.41 39.1 1
SW-620
CHEMBL612262
 IC50 7.18 7.18 66.5 1
Unchecked
CHEMBL612545
 IC50 6.37 6.37 432.0 1
Tubulin
CHEMBL2095182
 IC50 6.24 6.24 580.0 1
SW480
CHEMBL612544
 IC50 6.03 6.03 933.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 9.0 nM 8.05 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition measure... 34052717
KU812 cell line IC50 = 12.4 nM 7.91 Cytotoxicity against Bcr-Abl expressing human KU812 cells assessed as cell growt... 34052717
KBM5 IC50 = 12.2 nM 7.91 Cytotoxicity against Imatinib mesylate sensitive wild-type human KBM5 cells asse... 34052717
KBM5 IC50 = 13.1 nM 7.88 Cytotoxicity against imatinib mesylate resistant wild-type human KBM5 cells expr... 34052717
U-87 MG IC50 = 39.1 nM 7.41 Cytotoxicity against human U-87MG cells assessed as cell growth inhibition measu... 34052717
SW-620 IC50 = 66.5 nM 7.18 Cytotoxicity against human SW-620 cells assessed as cell growth inhibition measu... 34052717
Unchecked IC50 = 432.0 nM 6.37 Cytotoxicity against human U-343MG cells assessed as cell growth inhibition meas... 34052717
Tubulin IC50 = 580.0 nM 6.24 Inhibition of tubulin polymerization (unknown origin) assessed as reduction in t... 34052717
SW480 IC50 = 933.7 nM 6.03 Cytotoxicity against human SW480 cells assessed as cell growth inhibition measur... 34052717

Literature References

PubMed DOI Target Context # Activities
34052717 10.1016/j.ejmech.2021.113532 Tubulin 2
34052717 10.1016/j.ejmech.2021.113532 Unchecked 2
34052717 10.1016/j.ejmech.2021.113532 U-87 MG 2
34052717 10.1016/j.ejmech.2021.113532 KBM5 2
34052717 10.1016/j.ejmech.2021.113532 MCF7 1
34052717 10.1016/j.ejmech.2021.113532 KU812 cell line 1
34052717 10.1016/j.ejmech.2021.113532 SW480 1
34052717 10.1016/j.ejmech.2021.113532 SW-620 1

Data from ChEMBL 36 via Core Engine