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Compound Detail

CHEMBL2172315

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CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cc(F)cc(F)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2172315
Phase Preclinical
Structure Type MOL
InChI Key GZYCQQBRSRIFII-JAQLMMITSA-N
8
Targets
11
Activities
2
Assay Types
20
PK Parameters
20
Publications
0
Known Names

Molecular Properties

595.7
MW (Da)
5.23
ALogP
5
HBA
3
HBD
102.7
PSA (Ų)
0.35
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 C33H43F2N5O3
MW 595.74
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.22

Activity Summary

Kd 8 meas. best 9.62
IC50 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 Kd 9.62 9.62 0.2 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 9.0 9.0 1.0 2
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 Kd 8.25 8.25 5.6 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
 Kd 8.09 8.09 8.2 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
 Kd 7.6 7.6 25.0 1
Insulin receptor
CHEMBL1981
 Kd 7.14 7.14 72.0 1
Tyrosine-protein kinase Mer
CHEMBL5331
 Kd 7.14 7.14 72.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 Kd 6.96 6.96 110.0 1
Insulin receptor
CHEMBL1981
 IC50 6.27 6.27 536.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 Kd 5.8 5.8 1600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 570.12 ng.hr.mL-1 Mus musculus
CL 2.783 mL.min-1.kg-1 Canis lupus familiaris
CL 11.95 mL.min-1.kg-1 Rattus norvegicus
CL 87.0 mL.min-1.g-1 Homo sapiens
CL 48.0 mL.min-1.g-1 Rattus norvegicus
CL 58.5 mL.min-1.kg-1 Mus musculus
CL 153.0 mL.min-1.g-1 Mus musculus
CL 175.0 mL.min-1.g-1 Mus musculus
CL 10.7 uL/min.ml Mus musculus
CL 58.5 mL.min-1.kg-1 Mus musculus
F 71.0 % Canis lupus familiaris
F 11.0 % Rattus norvegicus
Fu 0.046 - Mus musculus
Fu 0.53 - Mus musculus
MRT 1.28 hr Mus musculus
T1/2 1.05 hr Mus musculus
T1/2 7.9 hr Canis lupus familiaris
T1/2 5.8 hr Rattus norvegicus
T1/2 2.9 hr Mus musculus
T1/2 1.01 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor Kd = 0.24 nM 9.62 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 = 1.0 nM 9.0 Inhibition of ALK (unknown origin) 31419130
Interleukin-1 receptor-associated kinase 1 Kd = 5.6 nM 8.25 Binding affinity to human IRAK1 by Ambit titration assay 22734674
Leukocyte tyrosine kinase receptor Kd = 8.2 nM 8.09 Binding affinity to human LTK by Ambit titration assay 22734674
Mitogen-activated protein kinase kinase kinase kinase 2 Kd = 25.0 nM 7.6 Binding affinity to human MAP4K2 by Ambit titration assay 22734674
Tyrosine-protein kinase Mer Kd = 72.0 nM 7.14 Binding affinity to human MER by Ambit titration assay 22734674
Insulin receptor Kd = 72.0 nM 7.14 Binding affinity to human INSR by Ambit titration assay 22734674
Tyrosine-protein kinase Lck Kd = 110.0 nM 6.96 Binding affinity to human LCK by Ambit titration assay 22734674
Insulin receptor IC50 = 536.0 nM 6.27 Inhibition of INSR expressed in CHO cells assessed as inhibition of receptor pho... 22734674
Tyrosine-protein kinase receptor UFO Kd = 1600.0 nM 5.8 Binding affinity to human AXL by Ambit titration assay 22734674

Literature References

PubMed DOI Target Context # Activities
22734674 10.1021/jm3005866 Unchecked 12
22734674 10.1021/jm3005866 Rattus norvegicus 9
23118327 10.1124/dmd.112.047993 ADMET 6
23118327 10.1124/dmd.112.047993 Mus musculus 6
23118327 10.1124/dmd.112.047993 Plasma 5
22734674 10.1021/jm3005866 ALK tyrosine kinase receptor 5
22734674 10.1021/jm3005866 KARPAS-299 4
22734674 10.1021/jm3005866 Canis familiaris 4
22734674 10.1021/jm3005866 Insulin receptor 3
22734674 10.1021/jm3005866 Plasma 3
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 Liver microsomes 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
22734674 10.1021/jm3005866 Mus musculus 1
23118327 10.1124/dmd.112.047993 Liver 1

Data from ChEMBL 36 via Core Engine