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Compound Detail

CHEMBL4864983

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C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4864983
Phase Preclinical
Structure Type MOL
InChI Key WIZIQUFUGUEWKY-KRWDZBQOSA-N
14
Targets
15
Activities
1
Assay Types
11
PK Parameters
20
Publications
0
Known Names

Molecular Properties

527.5
MW (Da)
3.27
ALogP
7
HBA
3
HBD
149.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24F3N7O3
MW 527.51
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.16

Activity Summary

IC50 15 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.57 8.31 2.7 2
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 7.8 7.8 15.7 1
TMD8
CHEMBL4296503
 IC50 7.6 7.6 25.0 1
Rec1
CHEMBL4483266
 IC50 7.46 7.46 35.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 6.77 6.77 169.9 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.36 6.36 433.0 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 6.07 6.07 847.0 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 6.07 6.07 857.0 1
Pfeiffer
CHEMBL4296489
 IC50 5.6 5.6 2500.0 1
Ramos
CHEMBL614629
 IC50 5.6 5.6 2500.0 1
MOLM-13
CHEMBL3706572
 IC50 5.43 5.43 3700.0 1
NAMALVA
CHEMBL614049
 IC50 5.39 5.39 4100.0 1
Raji
CHEMBL614628
 IC50 5.37 5.37 4300.0 1
SU-DHL-2
CHEMBL4523560
 IC50 5.26 5.26 5500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1996.0 ng.hr.mL-1 Rattus norvegicus
AUC 6362.0 ng.hr.mL-1 Rattus norvegicus
AUC 1782.0 ng.hr.mL-1 Mus musculus
CL 13.4 mL.min-1.kg-1 Rattus norvegicus
Cmax 2380.0 nM Mus musculus
Cmax 949.75 nM Rattus norvegicus
Cmax 1901.39 nM Mus musculus
F 31.4 % Rattus norvegicus
T1/2 1.35 hr Rattus norvegicus
T1/2 1.32 hr Rattus norvegicus
Vd 1.5 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 2.7 nM 8.57 Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown... 34672559
Tyrosine-protein kinase BTK IC50 = 8.965 nM 8.05 Inhibition of BTK in human TMD8 cells assessed as reduction in BTK autophosphory... 34672559
Tyrosine-protein kinase Tec IC50 = 15.7 nM 7.8 Inhibition of TEC (unknown origin) 34672559
TMD8 IC50 = 25.0 nM 7.6 Antiproliferative activity against human TMD8 cells assessed as reduction in cel... 34672559
Rec1 IC50 = 35.0 nM 7.46 Antiproliferative activity against human REC-1 cells assessed as reduction in ce... 34672559
Tyrosine-protein kinase Blk IC50 = 169.9 nM 6.77 Inhibition of BLK (unknown origin) 34672559
Epidermal growth factor receptor IC50 = 433.0 nM 6.36 Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown ori... 34672559
Cytoplasmic tyrosine-protein kinase BMX IC50 = 857.0 nM 6.07 Inhibition of full-length N-terminal GST-tagged BMX (1 to 675 residues) (unknown... 34672559
Tyrosine-protein kinase ITK/TSK IC50 = 847.0 nM 6.07 Inhibition of full-length N-terminal GST-tagged ITK (2 to 620 residues) (unknown... 34672559
Ramos IC50 = 2500.0 nM 5.6 Antiproliferative activity against human Ramos cells assessed as reduction in ce... 34672559
Pfeiffer IC50 = 2500.0 nM 5.6 Antiproliferative activity against human Pfeiffer cells assessed as reduction in... 34672559
MOLM-13 IC50 = 3700.0 nM 5.43 Antiproliferative activity against human MOLM-13 cells assessed as reduction in ... 34672559
NAMALVA IC50 = 4100.0 nM 5.39 Antiproliferative activity against human NAMALWA cells assessed as reduction in ... 34672559
Raji IC50 = 4300.0 nM 5.37 Antiproliferative activity against human Raji cells assessed as reduction in cel... 34672559
SU-DHL-2 IC50 = 5500.0 nM 5.26 Antiproliferative activity against human SUDHL2 cells assessed as reduction in c... 34672559

Literature References

PubMed DOI Target Context # Activities
34672559 10.1021/acs.jmedchem.1c01559 ADMET 19
34672559 10.1021/acs.jmedchem.1c01559 TMD8 16
34672559 10.1021/acs.jmedchem.1c01559 Unchecked 7
34672559 10.1021/acs.jmedchem.1c01559 Tyrosine-protein kinase BTK 4
34672559 10.1021/acs.jmedchem.1c01559 Cytochrome P450 3A4 2
34672559 10.1021/acs.jmedchem.1c01559 Tyrosine-protein kinase Tec 2
34672559 10.1021/acs.jmedchem.1c01559 Tyrosine-protein kinase Blk 2
34672559 10.1021/acs.jmedchem.1c01559 Pfeiffer 1
34672559 10.1021/acs.jmedchem.1c01559 Rec1 1
34672559 10.1021/acs.jmedchem.1c01559 MOLM-13 1
34672559 10.1021/acs.jmedchem.1c01559 Ramos 1
34672559 10.1021/acs.jmedchem.1c01559 Tyrosine-protein kinase Lck 1
34672559 10.1021/acs.jmedchem.1c01559 Tyrosine-protein kinase Fyn 1
34672559 10.1021/acs.jmedchem.1c01559 Tyrosine-protein kinase Lyn 1
34672559 10.1021/acs.jmedchem.1c01559 Proto-oncogene tyrosine-protein kinase Src 1
34672559 10.1021/acs.jmedchem.1c01559 Epidermal growth factor receptor 1
34672559 10.1021/acs.jmedchem.1c01559 Tyrosine-protein kinase ITK/TSK 1
34672559 10.1021/acs.jmedchem.1c01559 Cytoplasmic tyrosine-protein kinase BMX 1
34672559 10.1021/acs.jmedchem.1c01559 Cytochrome P450 1A2 1
34672559 10.1021/acs.jmedchem.1c01559 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine