Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4536640

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(C(=O)c2cn(-c3ccc(N)cc3)cc2-c2ccc(N)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4536640
Phase Preclinical
Structure Type MOL
InChI Key HQVMRVMGUWOSRW-UHFFFAOYSA-N
12
Targets
17
Activities
1
Assay Types
0
PK Parameters
13
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 -0.28

Activity Summary

IC50 17 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KU812 cell line
CHEMBL613997
 IC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 IC50 8.1 7.424 8.0 5
KBM5
CHEMBL4483250
 IC50 8.0 7.96 10.0 2
MCF7
CHEMBL387
 IC50 7.82 7.82 15.0 1
T98G
CHEMBL614775
 IC50 7.62 7.62 24.0 1
HT-29
CHEMBL384
 IC50 7.47 7.47 34.0 1
HCT-116
CHEMBL394
 IC50 7.39 7.39 41.0 1
U-87 MG
CHEMBL614247
 IC50 7.32 7.32 47.6 1
T-24
CHEMBL614774
 IC50 7.24 7.24 58.0 1
SW-620
CHEMBL612262
 IC50 7.21 7.21 61.0 1
SW480
CHEMBL612544
 IC50 6.82 6.82 153.0 1
Tubulin
CHEMBL2095182
 IC50 6.42 6.42 380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KU812 cell line IC50 = 5.0 nM 8.3 Cytotoxicity against human KU812 cells expressing IM- sensitive wild type Bcr/Ab... 31727471
Unchecked IC50 = 8.0 nM 8.1 Cytotoxicity against human LAMA84-s cells expressing IM-sensitive wild type Bcr/... 31727471
Unchecked IC50 = 10.0 nM 8.0 Cytotoxicity against IM resistant human LAMA84-r cells assessed as reduction in ... 31727471
KBM5 IC50 = 10.0 nM 8.0 Cytotoxicity against human KBM5 cells expressing IM- sensitive wild type Bcr/Abl... 31727471
KBM5 IC50 = 12.0 nM 7.92 Cytotoxicity against human KBM5 cells expressing IM-resistant Bcr/Abl T315I muta... 31727471
MCF7 IC50 = 15.0 nM 7.82 Cytotoxicity against human MCF7 cells assessed as reduction in cell growth incub... 31727471
Unchecked IC50 = 21.5 nM 7.67 Cytotoxicity against human U343MG cells assessed as reduction in cell viability ... 31727471
T98G IC50 = 24.0 nM 7.62 Cytotoxicity against human T98G cells assessed as reduction in cell viability in... 31727471
HT-29 IC50 = 34.0 nM 7.47 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 31727471
HCT-116 IC50 = 41.0 nM 7.39 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 31727471
U-87 MG IC50 = 47.6 nM 7.32 Cytotoxicity against human U87MG cells assessed as reduction in cell viability i... 31727471
T-24 IC50 = 58.0 nM 7.24 Cytotoxicity against human T24 cells assessed as reduction in cell viability inc... 31727471
SW-620 IC50 = 61.0 nM 7.21 Cytotoxicity against human SW620 cells assessed as reduction in cell viability i... 31727471
Unchecked IC50 = 147.0 nM 6.83 Cytotoxicity against human SK-N-BE(2)C cells assessed as reduction in cell viabi... 31727471
SW480 IC50 = 153.0 nM 6.82 Cytotoxicity against human SW480 cells assessed as reduction in cell viability i... 31727471
Unchecked IC50 = 303.0 nM 6.52 Cytotoxicity against human SK-N-BE cells assessed as reduction in cell viability... 31727471
Tubulin IC50 = 380.0 nM 6.42 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 KBM5 6
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 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 MCF7 1
31727471 10.1016/j.ejmech.2019.111828 KU812 cell line 1
31727471 10.1016/j.ejmech.2019.111828 T-24 1
31727471 10.1016/j.ejmech.2019.111828 PBMC 1

Data from ChEMBL 36 via Core Engine