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Compound Detail

CHEMBL5176963

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CCCOc1c(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5176963
Phase Preclinical
Structure Type MOL
InChI Key SWJIJEHBWVAUTG-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.86
ALogP
6
HBA
1
HBD
86.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N2O4
MW 416.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.64

Activity Summary

IC50 11 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EA.hy 926
CHEMBL4296410
 IC50 7.92 7.92 11.9 1
KB-V1
CHEMBL4296451
 IC50 7.79 7.715 16.3 2
MCF7
CHEMBL387
 IC50 7.67 7.67 21.4 1
518A2
CHEMBL4483222
 IC50 7.58 7.58 26.1 1
Unchecked
CHEMBL612545
 IC50 7.56 7.56 27.4 1
Transcriptional activator Myb
CHEMBL5169115
 IC50 7.52 7.52 30.0 1
HCT-116
CHEMBL394
 IC50 7.48 7.32 33.1 2
HeLa
CHEMBL399
 IC50 7.48 7.48 33.1 1
HT-29
CHEMBL384
 IC50 6.55 6.55 284.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EA.hy 926 IC50 = 11.9 nM 7.92 Cytotoxicity against human EA.hy 926 cells assessed as reduction in cell viabili... 36385941
KB-V1 IC50 = 16.3 nM 7.79 Cytotoxicity against human multidrug-resistant KB-V1 cells assessed as reduction... 36385941
MCF7 IC50 = 21.4 nM 7.67 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability me... 36385941
KB-V1 IC50 = 23.1 nM 7.64 Cytotoxicity against human multidrug-resistant KB-V1 cells assessed as reduction... 36385941
518A2 IC50 = 26.1 nM 7.58 Cytotoxicity against human 518A2 cells assessed as reduction in cell viability m... 36385941
Unchecked IC50 = 27.4 nM 7.56 Cytotoxicity against human U-87 cells assessed as reduction in cell viability me... 36385941
Transcriptional activator Myb IC50 = 30.0 nM 7.52 Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 1... 36385941
HCT-116 IC50 = 33.1 nM 7.48 Cytotoxicity against p53-deficient human HCT-116 cells assessed as reduction in ... 36385941
HeLa IC50 = 33.1 nM 7.48 Cytotoxicity against human HeLa cells assessed as reduction in cell viability me... 36385941
HCT-116 IC50 = 68.5 nM 7.16 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36385941
HT-29 IC50 = 284.0 nM 6.55 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 5
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