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Compound Detail

CHEMBL1823221

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CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1823221
Phase Preclinical
Structure Type MOL
InChI Key XDTMZEAHVJVNJG-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
3.99
ALogP
5
HBA
1
HBD
72.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N4O2
MW 454.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.06

Activity Summary

IC50 8 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.54 8.44 2.9 4
KARPAS-299
CHEMBL2366156
 IC50 7.89 7.89 12.8 3
Insulin receptor
CHEMBL1981
 IC50 6.34 6.34 460.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3270.0 ng.hr.mL-1 Macaca fascicularis
CL 17.0 mL.min-1.g-1 Homo sapiens
CL 4.5 mL.min-1.g-1 Mus musculus
CL 0.73 mL.min-1.kg-1 Macaca fascicularis
Cmax 719.36 nM Macaca fascicularis
F 28.2 % Macaca fascicularis
T1/2 6.25 hr Macaca fascicularis
T1/2 5.3 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 2.9 nM 8.54 Inhibition of ALK activity by TR-FRET assay 21823617
ALK tyrosine kinase receptor IC50 = 2.9 nM 8.54 Inhibition of ALK using Bio-Gastrintide as substrate by TR-FRET assay in presenc... 22225917
ALK tyrosine kinase receptor IC50 = 2.9 nM 8.54 Inhibition of ALK (unknown origin) 31419130
ALK tyrosine kinase receptor IC50 = 7.154 nM 8.14 Inhibition Assay: ALK-inhibiting activity was measured by following an activity ... -
KARPAS-299 IC50 = 12.8 nM 7.89 Antiproliferative activity against of human KARPAS299 cells after 96 hrs by cell... 21823617
KARPAS-299 IC50 = 12.8 nM 7.89 Antiproliferative activity against human KARPAS299 cells after 96 hrs by cell co... 22225917
KARPAS-299 IC50 = 12.8 nM 7.89 Antiproliferative activity against human KARPAS299 cells 31419130
Insulin receptor IC50 = 460.0 nM 6.34 Inhibition of INSR activity by TR-FRET assay 21823617

Literature References

PubMed DOI Target Context # Activities
21823617 10.1021/jm200652u Cynomolgus monkey 7
21823617 10.1021/jm200652u KARPAS-299 5
21823617 10.1021/jm200652u Protein kinase C beta type 2
31419130 10.1021/acs.jmedchem.9b00446 Vascular endothelial growth factor receptor 2 1
21823617 10.1021/jm200652u Liver microsomes 1
21823617 10.1021/jm200652u Liver 1
21823617 10.1021/jm200652u ALK tyrosine kinase receptor 1
21823617 10.1021/jm200652u Vascular endothelial growth factor receptor 2 1
21823617 10.1021/jm200652u Mast/stem cell growth factor receptor Kit 1
21823617 10.1021/jm200652u Hepatocyte growth factor receptor 1
21823617 10.1021/jm200652u Insulin receptor 1
21823617 10.1021/jm200652u Proto-oncogene tyrosine-protein kinase Src 1
21823617 10.1021/jm200652u Fibroblast growth factor receptor 2 1
21823617 10.1021/jm200652u Tyrosine-protein kinase ABL1 1
21823617 10.1021/jm200652u Insulin-like growth factor 1 receptor 1
21823617 10.1021/jm200652u Epidermal growth factor receptor 1
21823617 10.1021/jm200652u Receptor tyrosine-protein kinase erbB-2 1
21823617 10.1021/jm200652u RAC-alpha serine/threonine-protein kinase 1
21823617 10.1021/jm200652u Aurora kinase A 1
21823617 10.1021/jm200652u Protein kinase C alpha type 1

Data from ChEMBL 36 via Core Engine