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Compound Detail

CHEMBL1779202

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CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779202
Phase Preclinical
Structure Type MOL
InChI Key LLGFEJJPLZCCQL-UHFFFAOYSA-N
9
Targets
21
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
4.49
ALogP
4
HBA
1
HBD
69.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N3O2
MW 425.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.17

Activity Summary

IC50 21 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.82 8.8175 1.5 4
KARPAS-299
CHEMBL2366156
 IC50 7.67 7.67 21.4 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.0 7.0 100.0 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.6 6.6 250.0 2
Insulin receptor
CHEMBL1981
 IC50 6.51 6.51 310.0 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 6.44 6.44 360.0 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.43 6.43 370.0 2
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 6.0 6.0 1000.0 2
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 5.14 5.14 7200.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 10.4 mL.min-1.g-1 Mus musculus
CL 10.2 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 1.5 nM 8.82 Inhibition of ALK activity by TR-FRET assay 21823617
ALK tyrosine kinase receptor IC50 = 1.5 nM 8.82 Inhibition of ALK (unknown origin) 31419130
ALK tyrosine kinase receptor IC50 = 1.5 nM 8.82 Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation b... 21561771
ALK tyrosine kinase receptor IC50 = 1.53 nM 8.81 Inhibition Assay: ALK-inhibiting activity was measured by following an activity ... -
KARPAS-299 IC50 = 21.4 nM 7.67 Cytotoxicity against human KARPAS299 cells expressing NPM-ALK after 96 hrs by ce... 21561771
KARPAS-299 IC50 = 21.4 nM 7.67 Antiproliferative activity against human KARPAS299 cells 31419130
Vascular endothelial growth factor receptor 2 IC50 = 100.0 nM 7.0 Inhibition of KDR assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation b... 21561771
Vascular endothelial growth factor receptor 2 IC50 = 100.0 nM 7.0 Inhibition of KDR activity by TR-FRET assay 21823617
Vascular endothelial growth factor receptor 2 IC50 = 100.0 nM 7.0 Inhibition of KDR (unknown origin) 31419130
Proto-oncogene tyrosine-protein kinase Src IC50 = 250.0 nM 6.6 Inhibition of SRC activity by TR-FRET assay 21823617
Proto-oncogene tyrosine-protein kinase Src IC50 = 250.0 nM 6.6 Inhibition of Src assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation b... 21561771
Insulin receptor IC50 = 310.0 nM 6.51 Inhibition of INSR assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation ... 21561771
Insulin receptor IC50 = 310.0 nM 6.51 Inhibition of INSR activity by TR-FRET assay 21823617
Fibroblast growth factor receptor 2 IC50 = 360.0 nM 6.44 Inhibition of FGFR2 assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation... 21561771
Fibroblast growth factor receptor 2 IC50 = 360.0 nM 6.44 Inhibition of FGFR2 activity by TR-FRET assay 21823617
Tyrosine-protein kinase ABL1 IC50 = 370.0 nM 6.43 Inhibition of Abl assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation b... 21561771
Tyrosine-protein kinase ABL1 IC50 = 370.0 nM 6.43 Inhibition of ABL activity by TR-FRET assay 21823617
Insulin-like growth factor 1 receptor IC50 = 1000.0 nM 6.0 Inhibition of IGF1R assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation... 21561771
Insulin-like growth factor 1 receptor IC50 = 1000.0 nM 6.0 Inhibition of IGF1R activity by TR-FRET assay 21823617
Hepatocyte growth factor receptor IC50 = 7200.0 nM 5.14 Inhibition of c-Met assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation... 21561771

Literature References

PubMed DOI Target Context # Activities
21561771 10.1016/j.bmcl.2011.04.020 KARPAS-299 3
21823617 10.1021/jm200652u Protein kinase C beta type 2
21561771 10.1016/j.bmcl.2011.04.020 Protein kinase C beta type 2
21561771 10.1016/j.bmcl.2011.04.020 Mus musculus 2
21561771 10.1016/j.bmcl.2011.04.020 NCI-H2228 2
21561771 10.1016/j.bmcl.2011.04.020 Hepatocyte growth factor receptor 1
21561771 10.1016/j.bmcl.2011.04.020 ALK tyrosine kinase receptor 1
21561771 10.1016/j.bmcl.2011.04.020 Liver 1
31419130 10.1021/acs.jmedchem.9b00446 Vascular endothelial growth factor receptor 2 1
21561771 10.1016/j.bmcl.2011.04.020 Aurora kinase A 1
21561771 10.1016/j.bmcl.2011.04.020 RAC-alpha serine/threonine-protein kinase 1
21561771 10.1016/j.bmcl.2011.04.020 Mast/stem cell growth factor receptor Kit 1
21561771 10.1016/j.bmcl.2011.04.020 Receptor tyrosine-protein kinase erbB-2 1
21561771 10.1016/j.bmcl.2011.04.020 Epidermal growth factor receptor 1
21561771 10.1016/j.bmcl.2011.04.020 Insulin-like growth factor 1 receptor 1
21561771 10.1016/j.bmcl.2011.04.020 Tyrosine-protein kinase ABL1 1
21561771 10.1016/j.bmcl.2011.04.020 Fibroblast growth factor receptor 2 1
21561771 10.1016/j.bmcl.2011.04.020 Insulin receptor 1
21561771 10.1016/j.bmcl.2011.04.020 Proto-oncogene tyrosine-protein kinase Src 1
21561771 10.1016/j.bmcl.2011.04.020 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine