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Compound Detail

CHEMBL5188413

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C#CCOc1c(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5188413
Phase Preclinical
Structure Type MOL
InChI Key OZIYMFFXZNGZRQ-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
4.09
ALogP
6
HBA
1
HBD
86.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N2O4
MW 412.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.80

Activity Summary

IC50 11 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.59 8.59 2.6 1
Unchecked
CHEMBL612545
 IC50 8.28 8.28 5.2 1
KB-V1
CHEMBL4296451
 IC50 7.97 7.595 10.6 2
Transcriptional activator Myb
CHEMBL5169115
 IC50 7.96 7.96 11.0 1
EA.hy 926
CHEMBL4296410
 IC50 7.77 7.77 17.1 1
HCT-116
CHEMBL394
 IC50 7.7 7.41 19.9 2
518A2
CHEMBL4483222
 IC50 7.69 7.69 20.6 1
HeLa
CHEMBL399
 IC50 7.62 7.62 24.0 1
HT-29
CHEMBL384
 IC50 7.43 7.43 36.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2.6 nM 8.59 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability me... 36385941
Unchecked IC50 = 5.2 nM 8.28 Cytotoxicity against human U-87 cells assessed as reduction in cell viability me... 36385941
KB-V1 IC50 = 10.6 nM 7.97 Cytotoxicity against human multidrug-resistant KB-V1 cells assessed as reduction... 36385941
Transcriptional activator Myb IC50 = 11.0 nM 7.96 Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 1... 36385941
EA.hy 926 IC50 = 17.1 nM 7.77 Cytotoxicity against human EA.hy 926 cells assessed as reduction in cell viabili... 36385941
HCT-116 IC50 = 19.9 nM 7.7 Cytotoxicity against p53-deficient human HCT-116 cells assessed as reduction in ... 36385941
518A2 IC50 = 20.6 nM 7.69 Cytotoxicity against human 518A2 cells assessed as reduction in cell viability m... 36385941
HeLa IC50 = 24.0 nM 7.62 Cytotoxicity against human HeLa cells assessed as reduction in cell viability me... 36385941
HT-29 IC50 = 36.9 nM 7.43 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 36385941
KB-V1 IC50 = 60.6 nM 7.22 Cytotoxicity against human multidrug-resistant KB-V1 cells assessed as reduction... 36385941
HCT-116 IC50 = 75.2 nM 7.12 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36385941

Literature References

PubMed DOI Target Context # Activities
36385941 10.1021/acsmedchemlett.2c00403 Unchecked 5
36385941 10.1021/acsmedchemlett.2c00403 518A2 3
36385941 10.1021/acsmedchemlett.2c00403 Tubulin 3
36385941 10.1021/acsmedchemlett.2c00403 ADMET 3
36385941 10.1021/acsmedchemlett.2c00403 HCT-116 2
36385941 10.1021/acsmedchemlett.2c00403 KB-V1 2
36385941 10.1021/acsmedchemlett.2c00403 No relevant target 1
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