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Compound Detail

CHEMBL2172308

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CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2172308
Phase Preclinical
Structure Type MOL
InChI Key WSTUJEXAPHIEIM-FEGDYQJNSA-N
10
Targets
13
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

577.8
MW (Da)
5.09
ALogP
5
HBA
3
HBD
102.7
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H44FN5O3
MW 577.75
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -1.26

Activity Summary

Kd 8 meas. best 9.44
IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 Kd 9.44 9.44 0.4 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 9.0 8.7733 1.0 3
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.64 8.64 2.3 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
 Kd 8.6 8.6 2.5 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 Kd 8.24 8.24 5.7 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
 Kd 7.96 7.96 11.0 1
Tyrosine-protein kinase Mer
CHEMBL5331
 Kd 7.75 7.75 18.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 Kd 7.55 7.55 28.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 Kd 7.54 7.54 29.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 7.38 7.38 42.0 1
Insulin receptor
CHEMBL1981
 IC50 6.64 6.64 231.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 21607.85 ng.hr.mL-1 Mus musculus
AUC 13692.67 ng.hr.mL-1 Mus musculus
AUC 756.85 ng.hr.mL-1 Mus musculus
AUC 362.25 ng.hr.mL-1 Mus musculus
CL 3.35 mL.min-1.kg-1 Canis lupus familiaris
CL 13.55 mL.min-1.kg-1 Rattus norvegicus
CL 13.5 mL.min-1.kg-1 Rattus norvegicus
CL 51.0 mL.min-1.g-1 Homo sapiens
CL 15.0 mL.min-1.g-1 Rattus norvegicus
CL 898.0 mL.min-1.g-1 Rattus norvegicus
CL 92.0 mL.min-1.kg-1 Mus musculus
CL 173.0 mL.min-1.g-1 Mus musculus
CL 1876.0 mL.min-1.g-1 Mus musculus
CL 71.4 uL/min.ml Mus musculus
CL 50.0 mL.min-1.g-1 Mus musculus
CL 67.0 mL.min-1.g-1 Homo sapiens
CL 33.0 mL.min-1.g-1 Canis lupus familiaris
CL 13.0 mL.min-1.g-1 Rattus norvegicus
CL 110.0 mL.min-1.g-1 Mus musculus
CL 805.0 mL.min-1.g-1 Mus musculus
CL 93.0 mL.min-1.g-1 Homo sapiens
CL 51.0 mL.min-1.g-1 Canis lupus familiaris
CL 14.0 mL.min-1.g-1 Rattus norvegicus
CL 891.0 mL.min-1.g-1 Mus musculus
CL 92.0 mL.min-1.kg-1 Mus musculus
Cmax 15200.0 nM Mus musculus
Cmax 10700.0 nM Mus musculus
Cmax 782.0 nM Mus musculus
F 52.0 % Canis lupus familiaris
F 20.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor Kd = 0.36 nM 9.44 Binding affinity to human ALK by Ambit titration assay 22734674
ALK tyrosine kinase receptor IC50 = 1.0 nM 9.0 Inhibition of ALK enzyme 22734674
ALK tyrosine kinase receptor IC50 = 1.2 nM 8.92 Inhibition of ALK (unknown origin) 31419130
High affinity nerve growth factor receptor IC50 = 2.3 nM 8.64 Enzyme Assay: In each well of a 384-well plate, 1 nM-1.5 nM of wild type NTRK1 e... -
Leukocyte tyrosine kinase receptor Kd = 2.5 nM 8.6 Binding affinity to human LTK by Ambit titration assay 22734674
ALK tyrosine kinase receptor IC50 = 4.0 nM 8.4 Inhibition of ALK Tyr1604 phosphorylation by cell based assay 22734674
Interleukin-1 receptor-associated kinase 1 Kd = 5.7 nM 8.24 Binding affinity to human IRAK1 by Ambit titration assay 22734674
Mitogen-activated protein kinase kinase kinase kinase 2 Kd = 11.0 nM 7.96 Binding affinity to human MAP4K2 by Ambit titration assay 22734674
Tyrosine-protein kinase Mer Kd = 18.0 nM 7.75 Binding affinity to human MER by Ambit titration assay 22734674
Tyrosine-protein kinase Lck Kd = 28.0 nM 7.55 Binding affinity to human LCK by Ambit titration assay 22734674
Tyrosine-protein kinase receptor UFO Kd = 29.0 nM 7.54 Binding affinity to human AXL by Ambit titration assay 22734674
Receptor-type tyrosine-protein kinase FLT3 Kd = 42.0 nM 7.38 Binding affinity to human FLT3 by Ambit titration assay 22734674
Insulin receptor IC50 = 231.0 nM 6.64 Inhibition of INSR expressed in CHO cells assessed as inhibition of receptor pho... 22734674

Literature References

PubMed DOI Target Context # Activities
23118327 10.1124/dmd.112.047993 Mus musculus 24
22734674 10.1021/jm3005866 Unchecked 12
23118327 10.1124/dmd.112.047993 Liver microsome 7
22734674 10.1021/jm3005866 ALK tyrosine kinase receptor 6
23118327 10.1124/dmd.112.047993 ADMET 6
23118327 10.1124/dmd.112.047993 Plasma 6
23118327 10.1124/dmd.112.047993 Liver 5
22734674 10.1021/jm3005866 Rattus norvegicus 5
22734674 10.1021/jm3005866 Canis familiaris 4
22734674 10.1021/jm3005866 Insulin receptor 3
22734674 10.1021/jm3005866 Plasma 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
22734674 10.1021/jm3005866 Liver microsomes 2
22734674 10.1021/jm3005866 Tyrosine-protein kinase receptor UFO 2
22734674 10.1021/jm3005866 Receptor-type tyrosine-protein kinase FLT3 2
22734674 10.1021/jm3005866 Interleukin-1 receptor-associated kinase 1 2
22734674 10.1021/jm3005866 Tyrosine-protein kinase Lck 2
22734674 10.1021/jm3005866 Leukocyte tyrosine kinase receptor 2
22734674 10.1021/jm3005866 Mitogen-activated protein kinase kinase kinase kinase 2 2
22734674 10.1021/jm3005866 Tyrosine-protein kinase Mer 2

Data from ChEMBL 36 via Core Engine