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Compound Detail

CHEMBL5198083

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

Basic Information

ChEMBL ID CHEMBL5198083
Phase Preclinical
Structure Type MOL
InChI Key LOSDQHCJIMFLOV-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.64
ALogP
6
HBA
1
HBD
86.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N2O4
MW 414.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.56

Activity Summary

IC50 11 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
518A2
CHEMBL4483222
 IC50 8.44 8.44 3.6 1
Unchecked
CHEMBL612545
 IC50 8.24 8.24 5.7 1
Transcriptional activator Myb
CHEMBL5169115
 IC50 7.85 7.85 14.0 1
HCT-116
CHEMBL394
 IC50 7.8 7.255 15.9 2
EA.hy 926
CHEMBL4296410
 IC50 7.8 7.8 15.7 1
KB-V1
CHEMBL4296451
 IC50 7.8 7.765 15.9 2
HeLa
CHEMBL399
 IC50 7.65 7.65 22.2 1
MCF7
CHEMBL387
 IC50 7.36 7.36 43.3 1
HT-29
CHEMBL384
 IC50 6.4 6.4 395.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
518A2 IC50 = 3.6 nM 8.44 Cytotoxicity against human 518A2 cells assessed as reduction in cell viability m... 36385941
Unchecked IC50 = 5.7 nM 8.24 Cytotoxicity against human U-87 cells assessed as reduction in cell viability me... 36385941
Transcriptional activator Myb IC50 = 14.0 nM 7.85 Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 1... 36385941
EA.hy 926 IC50 = 15.7 nM 7.8 Cytotoxicity against human EA.hy 926 cells assessed as reduction in cell viabili... 36385941
HCT-116 IC50 = 15.9 nM 7.8 Cytotoxicity against p53-deficient human HCT-116 cells assessed as reduction in ... 36385941
KB-V1 IC50 = 15.9 nM 7.8 Cytotoxicity against human multidrug-resistant KB-V1 cells assessed as reduction... 36385941
KB-V1 IC50 = 18.7 nM 7.73 Cytotoxicity against human multidrug-resistant KB-V1 cells assessed as reduction... 36385941
HeLa IC50 = 22.2 nM 7.65 Cytotoxicity against human HeLa cells assessed as reduction in cell viability me... 36385941
MCF7 IC50 = 43.3 nM 7.36 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability me... 36385941
HCT-116 IC50 = 193.0 nM 6.71 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36385941
HT-29 IC50 = 395.0 nM 6.4 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