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

CHEMBL3823104

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
COc1cc(-c2nn(CCN3CCC(N4CCCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3823104
Phase Preclinical
Structure Type MOL
InChI Key QQHSTSLAVGUPKP-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

550.7
MW (Da)
4.38
ALogP
10
HBA
2
HBD
123.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H42N8O3
MW 550.71
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.31

Activity Summary

IC50 6 meas. best 9.22
EC50 1 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 9.22 9.22 0.6 1
Protein-tyrosine kinase 6
CHEMBL4601
 IC50 7.26 7.26 55.0 2
MDA-MB-231
CHEMBL400
 EC50 7.09 7.09 81.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.26 6.2033 550.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 0.6 nM 9.22 Inhibition of C-terminal His-tagged full length human SRC expressed in insect ce... 27115835
Protein-tyrosine kinase 6 IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Protein-tyrosine kinase 6 IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
MDA-MB-231 EC50 = 81.0 nM 7.09 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 27115835
Tyrosine-protein kinase ABL1 IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase ABL1 IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase ABL1 IC50 = 808.0 nM 6.09 Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33... 27115835

Literature References

PubMed DOI Target Context # Activities
27115835 10.1021/acs.jmedchem.6b00065 Tyrosine-protein kinase ABL1 1
27115835 10.1021/acs.jmedchem.6b00065 Proto-oncogene tyrosine-protein kinase Src 1
27115835 10.1021/acs.jmedchem.6b00065 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine