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

CHEMBL5176572

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
CCCCOc1c(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5176572
Phase Preclinical
Structure Type MOL
InChI Key VXYALBNZTFRWKJ-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
5.25
ALogP
6
HBA
1
HBD
86.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N2O4
MW 430.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.58

Activity Summary

IC50 11 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcriptional activator Myb
CHEMBL5169115
 IC50 7.52 7.52 30.0 1
KB-V1
CHEMBL4296451
 IC50 7.38 7.225 41.6 2
Unchecked
CHEMBL612545
 IC50 7.33 7.33 46.3 1
HCT-116
CHEMBL394
 IC50 7.17 6.965 67.4 2
EA.hy 926
CHEMBL4296410
 IC50 7.11 7.11 78.0 1
HeLa
CHEMBL399
 IC50 7.0 7.0 98.9 1
MCF7
CHEMBL387
 IC50 6.99 6.99 103.0 1
518A2
CHEMBL4483222
 IC50 6.84 6.84 143.0 1
HT-29
CHEMBL384
 IC50 6.17 6.17 671.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transcriptional activator Myb IC50 = 30.0 nM 7.52 Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 1... 36385941
KB-V1 IC50 = 41.6 nM 7.38 Cytotoxicity against human multidrug-resistant KB-V1 cells assessed as reduction... 36385941
Unchecked IC50 = 46.3 nM 7.33 Cytotoxicity against human U-87 cells assessed as reduction in cell viability me... 36385941
HCT-116 IC50 = 67.4 nM 7.17 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36385941
EA.hy 926 IC50 = 78.0 nM 7.11 Cytotoxicity against human EA.hy 926 cells assessed as reduction in cell viabili... 36385941
KB-V1 IC50 = 84.5 nM 7.07 Cytotoxicity against human multidrug-resistant KB-V1 cells assessed as reduction... 36385941
HeLa IC50 = 98.9 nM 7.0 Cytotoxicity against human HeLa cells assessed as reduction in cell viability me... 36385941
MCF7 IC50 = 103.0 nM 6.99 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability me... 36385941
518A2 IC50 = 143.0 nM 6.84 Cytotoxicity against human 518A2 cells assessed as reduction in cell viability m... 36385941
HCT-116 IC50 = 172.0 nM 6.76 Cytotoxicity against p53-deficient human HCT-116 cells assessed as reduction in ... 36385941
HT-29 IC50 = 671.0 nM 6.17 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 36385941

Literature References

PubMed DOI Target Context # Activities
36385941 10.1021/acsmedchemlett.2c00403 Unchecked 4
36385941 10.1021/acsmedchemlett.2c00403 518A2 3
36385941 10.1021/acsmedchemlett.2c00403 Tubulin 3
36385941 10.1021/acsmedchemlett.2c00403 HCT-116 2
36385941 10.1021/acsmedchemlett.2c00403 KB-V1 2
36385941 10.1021/acsmedchemlett.2c00403 Transcriptional activator Myb 1
36385941 10.1021/acsmedchemlett.2c00403 EA.hy 926 1
36385941 10.1021/acsmedchemlett.2c00403 HT-29 1
36385941 10.1021/acsmedchemlett.2c00403 HeLa 1
36385941 10.1021/acsmedchemlett.2c00403 Caspase-3/Caspase-7 1
36385941 10.1021/acsmedchemlett.2c00403 MCF7 1

Data from ChEMBL 36 via Core Engine