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Compound Detail

CHEMBL5088000

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C[C@@H](Nc1ccn2ncc(-c3cnn(CCO)c3)c2n1)c1cc(F)ccc1OCC(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088000
Phase Preclinical
Structure Type MOL
InChI Key GYWAMONQPZXXDB-CYBMUJFWSA-N
4
Targets
12
Activities
1
Assay Types
25
PK Parameters
20
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
3.54
ALogP
8
HBA
2
HBD
89.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F3N6O2
MW 446.43
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.94

Activity Summary

IC50 12 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.7 9.4175 0.2 4
BaF3
CHEMBL614524
 IC50 9.7 9.23 0.2 6
Unchecked
CHEMBL612545
 IC50 9.52 9.52 0.3 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 9.22 9.22 0.6 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 212.8 ng.hr.mL-1 Rattus norvegicus
AUC 540.5 ng.hr.mL-1 Rattus norvegicus
AUC 9627.5 ng.hr.mL-1 Canis lupus familiaris
AUC 2140.0 ng.hr.mL-1 Canis lupus familiaris
CL 83.33 mL.min-1.kg-1 Rattus norvegicus
CL 158.33 mL.min-1.kg-1 Rattus norvegicus
CL 7.833 mL.min-1.kg-1 Canis lupus familiaris
CL 9.167 mL.min-1.kg-1 Canis lupus familiaris
Cmax 233.18 nM Rattus norvegicus
Cmax 487.65 nM Rattus norvegicus
Cmax 3355.51 nM Canis lupus familiaris
Cmax 3516.79 nM Canis lupus familiaris
F 49.0 % Rattus norvegicus
F 92.0 % Canis lupus familiaris
T1/2 5.7 hr Rattus norvegicus
T1/2 5.7 hr Rattus norvegicus
T1/2 7.2 hr Canis lupus familiaris
T1/2 6.28 hr Canis lupus familiaris
T1/2 5.255 hr Homo sapiens
Tmax 0.25 hr Rattus norvegicus
Tmax 0.83 hr Canis lupus familiaris
Vd 40.0 L.kg-1 Rattus norvegicus
Vd 79.26 L.kg-1 Rattus norvegicus
Vd 4.94 L.kg-1 Canis lupus familiaris
Vd 4.77 L.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 0.2 nM 9.7 Inhibition of TRKA GS95R mutant (unknown origin) preincubated for 30 mins follow... 34668694
BaF3 IC50 = 0.2 nM 9.7 Antiproliferative activity against mouse BaF3 cells transfected with ETV6-wild t... 34668694
BaF3 IC50 = 0.2 nM 9.7 Antiproliferative activity against mouse BaF3 cells transfected with ETV6-wild t... 34668694
BaF3 IC50 = 0.2 nM 9.7 Antiproliferative activity against mouse BAF3 cells transfected with LMNA-TRKA F... 34668694
High affinity nerve growth factor receptor IC50 = 0.3 nM 9.52 Inhibition of TRKA F589L mutant (unknown origin) preincubated for 30 mins follow... 34668694
Unchecked IC50 = 0.3 nM 9.52 Inhibition of TRKC G696A mutant (unknown origin) preincubated for 30 mins follow... 34668694
BaF3 IC50 = 0.3 nM 9.52 Antiproliferative activity against mouse BaF3 cells transfected with ETV6-wild t... 34668694
High affinity nerve growth factor receptor IC50 = 0.5 nM 9.3 Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins follow... 34668694
NT-3 growth factor receptor IC50 = 0.6 nM 9.22 Inhibition of TRKC G623R mutant (unknown origin) preincubated for 30 mins follow... 34668694
High affinity nerve growth factor receptor IC50 = 0.7 nM 9.15 Inhibition of wildtype TRKA (unknown origin) preincubated for 30 mins followed b... 34668694
BaF3 IC50 = 1.6 nM 8.8 Antiproliferative activity against mouse BAF3 cells transfected with LMNA-TRKA G... 34668694
BaF3 IC50 = 10.9 nM 7.96 Antiproliferative activity aganist mouse BAF3 cells transfected with LMNA-TRKA G... 34668694

Literature References

PubMed DOI Target Context # Activities
34668694 10.1021/acs.jmedchem.1c01539 ADMET 35
34668694 10.1021/acs.jmedchem.1c01539 BaF3 11
34668694 10.1021/acs.jmedchem.1c01539 High affinity nerve growth factor receptor 5
34668694 10.1021/acs.jmedchem.1c01539 NT-3 growth factor receptor 2
34668694 10.1021/acs.jmedchem.1c01539 Voltage-gated inwardly rectifying potassium channel KCNH2 2
34668694 10.1021/acs.jmedchem.1c01539 Tyrosine-protein kinase ZAP-70 1
34668694 10.1021/acs.jmedchem.1c01539 Fibroblast growth factor receptor 1 1
34668694 10.1021/acs.jmedchem.1c01539 Tyrosine-protein kinase Fes/Fps 1
34668694 10.1021/acs.jmedchem.1c01539 Focal adhesion kinase 1 1
34668694 10.1021/acs.jmedchem.1c01539 Mitogen-activated protein kinase 3 1
34668694 10.1021/acs.jmedchem.1c01539 Epidermal growth factor receptor 1
34668694 10.1021/acs.jmedchem.1c01539 Serine/threonine-protein kinase DCLK2 1
34668694 10.1021/acs.jmedchem.1c01539 Dual specificity protein kinase CLK2 1
34668694 10.1021/acs.jmedchem.1c01539 Serine/threonine-protein kinase Chk1 1
34668694 10.1021/acs.jmedchem.1c01539 Calcium/calmodulin-dependent protein kinase type II subunit beta 1
34668694 10.1021/acs.jmedchem.1c01539 Cytoplasmic tyrosine-protein kinase BMX 1
34668694 10.1021/acs.jmedchem.1c01539 Tyrosine-protein kinase receptor UFO 1
34668694 10.1021/acs.jmedchem.1c01539 ALK tyrosine kinase receptor 1
34668694 10.1021/acs.jmedchem.1c01539 RAC-alpha serine/threonine-protein kinase 1
34668694 10.1021/acs.jmedchem.1c01539 Tyrosine-protein kinase ABL2 1

Data from ChEMBL 36 via Core Engine