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Compound Detail

CHEMBL3823543

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COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3823543
Phase Preclinical
Structure Type MOL
InChI Key VWDNDBICKRVFCP-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
3.72
ALogP
9
HBA
2
HBD
97.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N8O
MW 500.65
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.37

Activity Summary

IC50 8 meas. best 8.46
EC50 1 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.46 8.46 3.5 1
Protein-tyrosine kinase 6
CHEMBL4601
 IC50 7.26 7.26 55.0 2
MDA-MB-231
CHEMBL400
 EC50 6.78 6.78 167.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.26 6.26 550.0 2
Tyrosine-protein kinase FRK
CHEMBL4223
 IC50 6.26 6.26 550.0 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 3.5 nM 8.46 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 = 167.0 nM 6.78 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 27115835
Mast/stem cell growth factor receptor Kit IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase FRK IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase FRK IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Mast/stem cell growth factor receptor Kit IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase ABL1 IC50 = 10000.0 nM 5.0 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