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Compound Detail

CHEMBL4559506

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COc1cc(C(=O)c2cn(-c3cccc(N)c3)cc2-c2ccc(N)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4559506
Phase Preclinical
Structure Type MOL
InChI Key HWEPQWQOQSZLRC-UHFFFAOYSA-N
12
Targets
19
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
4.57
ALogP
7
HBA
2
HBD
101.7
PSA (Ų)
0.32
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 C26H25N3O4
MW 443.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.36

Activity Summary

IC50 19 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KU812 cell line
CHEMBL613997
 IC50 8.1 8.1 8.0 1
Unchecked
CHEMBL612545
 IC50 8.0 7.55 10.0 5
T-24
CHEMBL614774
 IC50 7.92 7.92 12.0 1
MCF7
CHEMBL387
 IC50 7.85 7.85 14.0 2
KBM5
CHEMBL4483250
 IC50 7.85 7.825 14.0 2
HCT-116
CHEMBL394
 IC50 7.57 7.57 27.0 1
SW-620
CHEMBL612262
 IC50 7.55 7.55 28.0 1
U-87 MG
CHEMBL614247
 IC50 7.51 7.51 30.9 1
T98G
CHEMBL614775
 IC50 7.44 7.44 36.6 1
SW480
CHEMBL612544
 IC50 7.32 7.32 48.0 1
HT-29
CHEMBL384
 IC50 7.29 7.29 51.0 1
Tubulin
CHEMBL2095182
 IC50 6.33 6.33 470.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KU812 cell line IC50 = 8.0 nM 8.1 Cytotoxicity against human KU812 cells expressing IM- sensitive wild type Bcr/Ab... 31727471
Unchecked IC50 = 10.0 nM 8.0 Cytotoxicity against human LAMA84-s cells expressing IM-sensitive wild type Bcr/... 31727471
Unchecked IC50 = 12.0 nM 7.92 Cytotoxicity against IM resistant human LAMA84-r cells assessed as reduction in ... 31727471
Unchecked IC50 = 11.9 nM 7.92 Cytotoxicity against human U343MG cells assessed as reduction in cell viability ... 31727471
T-24 IC50 = 12.0 nM 7.92 Cytotoxicity against human T24 cells assessed as reduction in cell viability inc... 31727471
MCF7 IC50 = 14.0 nM 7.85 Cytotoxicity against human MCF7 cells assessed as reduction in cell growth incub... 31727471
KBM5 IC50 = 14.0 nM 7.85 Cytotoxicity against human KBM5 cells expressing IM- sensitive wild type Bcr/Abl... 31727471
MCF7 IC50 = 14.0 nM 7.85 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition measure... 34052717
KBM5 IC50 = 16.0 nM 7.8 Cytotoxicity against human KBM5 cells expressing IM-resistant Bcr/Abl T315I muta... 31727471
HCT-116 IC50 = 27.0 nM 7.57 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 31727471
SW-620 IC50 = 28.0 nM 7.55 Cytotoxicity against human SW620 cells assessed as reduction in cell viability i... 31727471
U-87 MG IC50 = 30.9 nM 7.51 Cytotoxicity against human U87MG cells assessed as reduction in cell viability i... 31727471
T98G IC50 = 36.6 nM 7.44 Cytotoxicity against human T98G cells assessed as reduction in cell viability in... 31727471
SW480 IC50 = 48.0 nM 7.32 Cytotoxicity against human SW480 cells assessed as reduction in cell viability i... 31727471
HT-29 IC50 = 51.0 nM 7.29 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 31727471
Unchecked IC50 = 56.0 nM 7.25 Cytotoxicity against human SK-N-BE(2)C cells assessed as reduction in cell viabi... 31727471
Unchecked IC50 = 221.0 nM 6.66 Cytotoxicity against human SK-N-BE cells assessed as reduction in cell viability... 31727471
Tubulin IC50 = 470.0 nM 6.33 Inhibition of tubulin polymerization (unknown origin) incubated for 15 mins foll... 31727471
Tubulin IC50 = 470.0 nM 6.33 Inhibition of tubulin polymerization (unknown origin) assessed as reduction in t... 34052717

Literature References

PubMed DOI Target Context # Activities
31727471 10.1016/j.ejmech.2019.111828 Unchecked 15
31727471 10.1016/j.ejmech.2019.111828 T-24 9
31727471 10.1016/j.ejmech.2019.111828 U-87 MG 3
31727471 10.1016/j.ejmech.2019.111828 T98G 3
31727471 10.1016/j.ejmech.2019.111828 Tubulin 2
31727471 10.1016/j.ejmech.2019.111828 KBM5 2
31727471 10.1016/j.ejmech.2019.111828 HCT-116 2
31727471 10.1016/j.ejmech.2019.111828 HT-29 2
31727471 10.1016/j.ejmech.2019.111828 SW480 2
31727471 10.1016/j.ejmech.2019.111828 SW-620 2
34052717 10.1016/j.ejmech.2021.113532 Tubulin 2
31727471 10.1016/j.ejmech.2019.111828 MCF7 1
31727471 10.1016/j.ejmech.2019.111828 KU812 cell line 1
31727471 10.1016/j.ejmech.2019.111828 PBMC 1
34052717 10.1016/j.ejmech.2021.113532 MCF7 1

Data from ChEMBL 36 via Core Engine