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Compound Detail

CHEMBL4746488

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COc1cccc2cc(N(C)c3nc(C)nc4ccccc34)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4746488
Phase Preclinical
Structure Type MOL
InChI Key NNUTXHLBPVZZHN-UHFFFAOYSA-N
9
Targets
12
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
4.87
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O
MW 329.40
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.89

Activity Summary

IC50 11 meas. best 9.19
EC50 1 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.19 9.19 0.6 1
HeLa
CHEMBL399
 IC50 8.77 8.685 1.7 2
MDA-MB-435
CHEMBL614697
 IC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 EC50 8.62 8.62 2.4 1
SK-OV-3
CHEMBL614925
 IC50 8.54 8.5 2.9 2
U-251
CHEMBL615022
 IC50 8.38 8.38 4.2 1
A-431
CHEMBL614069
 IC50 8.28 8.28 5.3 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.97 7.97 10.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.78 7.78 16.8 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.53 7.53 29.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.64 nM 9.19 Inhibition of bovine brain tubulin assembly preincubated for 15 mins followed by... 33647840
HeLa IC50 = 1.7 nM 8.77 Cytotoxicity against human HeLa cells over expressing WT-beta3 assessed as reduc... 33647840
MDA-MB-435 IC50 = 2.0 nM 8.7 Antiproliferative activity against human MDA-MB-435 cells assessed as reduction ... 33647840
Unchecked EC50 = 2.4 nM 8.62 Induction of microtubule depolymerization in rat A10 cells incubated for over ni... 33647840
HeLa IC50 = 2.5 nM 8.6 Cytotoxicity against human HeLa cells assessed as reduction in cell viability by... 33647840
SK-OV-3 IC50 = 2.9 nM 8.54 Cytotoxicity against human SK-OV-3 cells assessed as reduction in cell viability... 33647840
SK-OV-3 IC50 = 3.5 nM 8.46 Cytotoxicity against human SK-OV-3 cells over expressing MDR1-6/6 assessed as re... 33647840
U-251 IC50 = 4.2 nM 8.38 Cytotoxicity against human U-251 cells assessed as reduction in cell viability b... 33647840
A-431 IC50 = 5.3 nM 8.28 Cytotoxicity against human A-431 cells assessed as reduction in cell viability b... 33647840
Epidermal growth factor receptor IC50 = 10.6 nM 7.97 Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF ... 33647840
Vascular endothelial growth factor receptor 2 IC50 = 16.8 nM 7.78 Inhibition of VEGFR2 in human U251 cells preincubated for 60 mins followed by VE... 33647840
Platelet-derived growth factor receptor beta IC50 = 29.4 nM 7.53 Inhibition of PDGFRbeta in human SH-SY5Y cells preincubated for 60 mins followed... 33647840

Literature References

PubMed DOI Target Context # Activities
33647840 10.1016/j.bmc.2021.116061 Unchecked 7
33647840 10.1016/j.bmc.2021.116061 HeLa 2
33647840 10.1016/j.bmc.2021.116061 SK-OV-3 2
33647840 10.1016/j.bmc.2021.116061 Epidermal growth factor receptor 1
33647840 10.1016/j.bmc.2021.116061 Vascular endothelial growth factor receptor 2 1
33647840 10.1016/j.bmc.2021.116061 Platelet-derived growth factor receptor beta 1
33647840 10.1016/j.bmc.2021.116061 MDA-MB-435 1
33647840 10.1016/j.bmc.2021.116061 A-431 1
33647840 10.1016/j.bmc.2021.116061 U-251 1
33647840 10.1016/j.bmc.2021.116061 Chorioallantoic membrane 1

Data from ChEMBL 36 via Core Engine