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Compound Detail

CHEMBL5592878

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C[C@@H](Nc1ccc2[nH]nc(-n3cncn3)c2c1)c1cc(F)ccc1OCC(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5592878
Phase Preclinical
Structure Type MOL
InChI Key WVQWVRSXVXMJSE-LLVKDONJSA-N
5
Targets
9
Activities
1
Assay Types
17
PK Parameters
20
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
4.10
ALogP
6
HBA
2
HBD
80.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17F3N6O
MW 402.38
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.18

Activity Summary

IC50 9 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KM12
CHEMBL614709
 IC50 9.52 9.52 0.3 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.0 8.275 1.0 4
BaF3
CHEMBL614524
 IC50 8.33 8.165 4.7 2
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.22 8.22 6.0 1
MCF7
CHEMBL387
 IC50 5.94 5.94 1150.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 597.0 ng.hr.mL-1 Rattus norvegicus
AUC 628.0 ng.hr.mL-1 Rattus norvegicus
AUC 628.0 ng.hr.mL-1 Rattus norvegicus
AUC 631.0 ng.hr.mL-1 Rattus norvegicus
CL 127.0 mL.min-1.g-1 Homo sapiens
CL 53.65 mL.min-1.kg-1 Rattus norvegicus
Cmax 0.24 ug.mL-1 Rattus norvegicus
Cmax 1.513 ug.mL-1 Rattus norvegicus
F 19.91 % Rattus norvegicus
MRT 2.27 hr Rattus norvegicus
MRT 0.357 hr Rattus norvegicus
T1/2 8.0 hr Homo sapiens
T1/2 0.1817 hr Homo sapiens
T1/2 1.8 hr Rattus norvegicus
T1/2 0.42 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KM12 IC50 = 0.3 nM 9.52 Antiproliferative activity against human KM12 cells incubated for 72 hrs by CCK8... 39033612
High affinity nerve growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of TRKA F589L mutant (unknown origin) using TK as substrate incubated... 39033612
BaF3 IC50 = 4.7 nM 8.33 Antiproliferative activity against mouse BaF3 cells expressing TRKA G595R mutant... 39033612
High affinity nerve growth factor receptor IC50 = 5.0 nM 8.3 Inhibition of TRKA (unknown origin) using TK as substrate incubated for 30 mins ... 39033612
NT-3 growth factor receptor IC50 = 6.0 nM 8.22 Inhibition of TRKC (unknown origin) using TK as substrate incubated for 40 mins ... 39033612
High affinity nerve growth factor receptor IC50 = 9.0 nM 8.05 Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated... 39033612
BaF3 IC50 = 9.9 nM 8.0 Antiproliferative activity against mouse BaF3 cells expressing TRKA G667C mutant... 39033612
High affinity nerve growth factor receptor IC50 = 18.0 nM 7.75 Inhibition of TRKA G667C mutant (unknown origin) using TK as substrate incubated... 39033612
MCF7 IC50 = 1150.0 nM 5.94 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK8... 39033612

Literature References

PubMed DOI Target Context # Activities
39033612 10.1016/j.ejmech.2024.116640 ADMET 25
39033612 10.1016/j.ejmech.2024.116640 High affinity nerve growth factor receptor 8
39033612 10.1016/j.ejmech.2024.116640 NT-3 growth factor receptor 2
39033612 10.1016/j.ejmech.2024.116640 BaF3 2
39033612 10.1016/j.ejmech.2024.116640 Tyrosine-protein kinase receptor UFO 1
39033612 10.1016/j.ejmech.2024.116640 KM12 1
39033612 10.1016/j.ejmech.2024.116640 TRAF2 and NCK-interacting protein kinase 1
39033612 10.1016/j.ejmech.2024.116640 Dual specificity protein kinase CLK2 1
39033612 10.1016/j.ejmech.2024.116640 Tyrosine-protein kinase Fyn 1
39033612 10.1016/j.ejmech.2024.116640 Leucine-rich repeat serine/threonine-protein kinase 2 1
39033612 10.1016/j.ejmech.2024.116640 Receptor-type tyrosine-protein kinase FLT3 1
39033612 10.1016/j.ejmech.2024.116640 Tyrosine-protein kinase Blk 1
39033612 10.1016/j.ejmech.2024.116640 Aurora kinase A 1
39033612 10.1016/j.ejmech.2024.116640 Tyrosine-protein kinase BTK 1
39033612 10.1016/j.ejmech.2024.116640 Serine/threonine-protein kinase PLK4 1
39033612 10.1016/j.ejmech.2024.116640 Tyrosine-protein kinase JAK1 1
39033612 10.1016/j.ejmech.2024.116640 Proto-oncogene tyrosine-protein kinase ROS 1
39033612 10.1016/j.ejmech.2024.116640 Focal adhesion kinase 1 1
39033612 10.1016/j.ejmech.2024.116640 ALK tyrosine kinase receptor 1
39033612 10.1016/j.ejmech.2024.116640 BDNF/NT-3 growth factors receptor 1

Data from ChEMBL 36 via Core Engine