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Compound Detail

CHEMBL4444616

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COc1cc(C(=O)c2cn(-c3cccc(N)c3)cc2-c2ccccc2F)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444616
Phase Preclinical
Structure Type MOL
InChI Key AOPYZCNEKFOSTL-UHFFFAOYSA-N
12
Targets
17
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
5.12
ALogP
6
HBA
1
HBD
75.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23FN2O4
MW 446.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.66

Activity Summary

IC50 17 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.85 7.282 14.0 5
KU812 cell line
CHEMBL613997
 IC50 7.85 7.85 14.0 1
MCF7
CHEMBL387
 IC50 7.77 7.77 17.0 1
KBM5
CHEMBL4483250
 IC50 7.75 7.705 18.0 2
T-24
CHEMBL614774
 IC50 7.47 7.47 34.0 1
HCT-116
CHEMBL394
 IC50 7.38 7.38 42.0 1
T98G
CHEMBL614775
 IC50 7.27 7.27 54.0 1
HT-29
CHEMBL384
 IC50 7.25 7.25 56.0 1
U-87 MG
CHEMBL614247
 IC50 7.21 7.21 61.0 1
SW-620
CHEMBL612262
 IC50 6.91 6.91 123.0 1
SW480
CHEMBL612544
 IC50 6.79 6.79 162.0 1
Tubulin
CHEMBL2095182
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 14.0 nM 7.85 Cytotoxicity against IM resistant human LAMA84-r cells assessed as reduction in ... 31727471
KU812 cell line IC50 = 14.0 nM 7.85 Cytotoxicity against human KU812 cells expressing IM- sensitive wild type Bcr/Ab... 31727471
Unchecked IC50 = 15.0 nM 7.82 Cytotoxicity against human LAMA84-s cells expressing IM-sensitive wild type Bcr/... 31727471
MCF7 IC50 = 17.0 nM 7.77 Cytotoxicity against human MCF7 cells assessed as reduction in cell growth incub... 31727471
KBM5 IC50 = 18.0 nM 7.75 Cytotoxicity against human KBM5 cells expressing IM- sensitive wild type Bcr/Abl... 31727471
KBM5 IC50 = 22.0 nM 7.66 Cytotoxicity against human KBM5 cells expressing IM-resistant Bcr/Abl T315I muta... 31727471
T-24 IC50 = 34.0 nM 7.47 Cytotoxicity against human T24 cells assessed as reduction in cell viability inc... 31727471
HCT-116 IC50 = 42.0 nM 7.38 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 31727471
T98G IC50 = 54.0 nM 7.27 Cytotoxicity against human T98G cells assessed as reduction in cell viability in... 31727471
HT-29 IC50 = 56.0 nM 7.25 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 31727471
U-87 MG IC50 = 61.0 nM 7.21 Cytotoxicity against human U87MG cells assessed as reduction in cell viability i... 31727471
Unchecked IC50 = 68.9 nM 7.16 Cytotoxicity against human U343MG cells assessed as reduction in cell viability ... 31727471
Unchecked IC50 = 106.0 nM 6.97 Cytotoxicity against human SK-N-BE(2)C cells assessed as reduction in cell viabi... 31727471
SW-620 IC50 = 123.0 nM 6.91 Cytotoxicity against human SW620 cells assessed as reduction in cell viability i... 31727471
SW480 IC50 = 162.0 nM 6.79 Cytotoxicity against human SW480 cells assessed as reduction in cell viability i... 31727471
Unchecked IC50 = 244.0 nM 6.61 Cytotoxicity against human SK-N-BE cells assessed as reduction in cell viability... 31727471
Tubulin IC50 = 500.0 nM 6.3 Inhibition of tubulin polymerization (unknown origin) incubated for 15 mins foll... 31727471

Literature References

PubMed DOI Target Context # Activities
31727471 10.1016/j.ejmech.2019.111828 Unchecked 7
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
31727471 10.1016/j.ejmech.2019.111828 PBMC 1
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 T-24 1

Data from ChEMBL 36 via Core Engine