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Compound Detail

CHEMBL5089009

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C=CC(=O)NCCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089009
Phase Preclinical
Structure Type MOL
InChI Key IAAATPFEYVRMDK-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

563.1
MW (Da)
3.32
ALogP
8
HBA
4
HBD
131.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31ClN8O3
MW 563.06
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.60

Activity Summary

IC50 8 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.4 7.4 40.0 1
HEK293
CHEMBL614818
 IC50 7.22 7.22 60.0 1
Focal adhesion kinase 1
CHEMBL2695
 IC50 7.11 7.11 77.0 1
MDA-MB-231
CHEMBL400
 IC50 7.0 7.0 100.0 1
H9c2
CHEMBL614576
 IC50 6.85 6.85 140.0 1
L929
CHEMBL612267
 IC50 6.44 6.44 360.0 1
HeLa
CHEMBL399
 IC50 6.27 6.27 540.0 1
L02
CHEMBL4296457
 IC50 5.74 5.74 1840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 40.0 nM 7.4 Antiproliferative activity against human HCT-116 cell line assessed as cell grow... 34757216
HEK293 IC50 = 60.0 nM 7.22 Cytotoxicity against HEK293 cells assessed as cell growth inhibition 34757216
Focal adhesion kinase 1 IC50 = 77.0 nM 7.11 Inhibition of human recombinant full length FAK incubated for 40 mins in presenc... 34757216
MDA-MB-231 IC50 = 100.0 nM 7.0 Antiproliferative activity against human MDA-MB-231 cell line assessed as cell g... 34757216
H9c2 IC50 = 140.0 nM 6.85 Cytotoxicity against rat H9c2 cells assessed as cell growth inhibition 34757216
L929 IC50 = 360.0 nM 6.44 Cytotoxicity against mouse L929 cells assessed as cell growth inhibition 34757216
HeLa IC50 = 540.0 nM 6.27 Antiproliferative activity against human HeLa cell line assessed as cell growth ... 34757216
L02 IC50 = 1840.0 nM 5.74 Cytotoxicity against human L02 cells assessed as cell growth inhibition 34757216

Literature References

PubMed DOI Target Context # Activities
34757216 10.1016/j.bmcl.2021.128433 Focal adhesion kinase 1 2
34757216 10.1016/j.bmcl.2021.128433 Proto-oncogene tyrosine-protein kinase Src 1
34757216 10.1016/j.bmcl.2021.128433 Insulin receptor 1
34757216 10.1016/j.bmcl.2021.128433 Protein-tyrosine kinase 2-beta 1
34757216 10.1016/j.bmcl.2021.128433 Platelet-derived growth factor receptor alpha 1
34757216 10.1016/j.bmcl.2021.128433 Insulin receptor-related protein 1
34757216 10.1016/j.bmcl.2021.128433 Insulin-like growth factor 1 receptor 1
34757216 10.1016/j.bmcl.2021.128433 Receptor tyrosine-protein kinase erbB-2 1
34757216 10.1016/j.bmcl.2021.128433 Epidermal growth factor receptor 1
34757216 10.1016/j.bmcl.2021.128433 Mast/stem cell growth factor receptor Kit 1
34757216 10.1016/j.bmcl.2021.128433 HeLa 1
34757216 10.1016/j.bmcl.2021.128433 ADMET 1
34757216 10.1016/j.bmcl.2021.128433 HEK293 1
34757216 10.1016/j.bmcl.2021.128433 L02 1
34757216 10.1016/j.bmcl.2021.128433 L929 1
34757216 10.1016/j.bmcl.2021.128433 H9c2 1
34757216 10.1016/j.bmcl.2021.128433 MDA-MB-231 1
34757216 10.1016/j.bmcl.2021.128433 HCT-116 1

Data from ChEMBL 36 via Core Engine