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Compound Detail

CHEMBL4211949

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C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211949
Phase Preclinical
Structure Type MOL
InChI Key KJRVCMVPIKELBC-LJQANCHMSA-N
14
Targets
14
Activities
1
Assay Types
6
PK Parameters
19
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.17
ALogP
6
HBA
2
HBD
95.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N5O2
MW 423.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.09

Activity Summary

IC50 14 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 9.7 9.7 0.2 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.4 9.4 0.4 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 9.22 9.22 0.6 1
Epidermal growth factor receptor
CHEMBL203
 IC50 8.89 8.89 1.3 1
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 8.85 8.85 1.4 1
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 8.6 8.6 2.5 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 7.82 7.82 15.1 1
TMD8
CHEMBL4296503
 IC50 7.8 7.8 16.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.69 7.69 20.3 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.63 7.63 23.2 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.26 7.26 55.0 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 6.76 6.76 174.1 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 6.67 6.67 214.5 1
Ramos
CHEMBL614629
 IC50 5.3 5.3 5030.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 211.0 ng.hr.mL-1 Rattus norvegicus
CL 771.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 526.59 nM Rattus norvegicus
F 18.3 % Rattus norvegicus
T1/2 0.57 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Blk IC50 = 0.2 nM 9.7 Inhibition of recombinant human BLK using Poly(Glu, Tyr) 4:1 as substrate after ... 29715023
Tyrosine-protein kinase BTK IC50 = 0.4 nM 9.4 Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after ... 29715023
Receptor tyrosine-protein kinase erbB-4 IC50 = 0.6 nM 9.22 Inhibition of recombinant human ErbB4 using Poly(Glu, Tyr) 4:1 as substrate afte... 29715023
Epidermal growth factor receptor IC50 = 1.3 nM 8.89 Inhibition of recombinant human EGFR using Poly(Glu, Tyr) 4:1 as substrate after... 29715023
Tyrosine-protein kinase Tec IC50 = 1.4 nM 8.85 Inhibition of recombinant human TEC using Poly(Glu, Tyr) 4:1 as substrate after ... 29715023
Tyrosine-protein kinase TXK IC50 = 2.5 nM 8.6 Inhibition of recombinant human TXK using Poly(Glu, Tyr) 4:1 as substrate after ... 29715023
Tyrosine-protein kinase ITK/TSK IC50 = 15.1 nM 7.82 Inhibition of recombinant human ITK using Poly(Glu, Tyr) 4:1 as substrate after ... 29715023
TMD8 IC50 = 16.0 nM 7.8 Antiproliferative activity against human TMD8 cells after 72 hrs by MTT assay 29715023
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 20.3 nM 7.69 Inhibition of recombinant human RET using Poly(Glu, Tyr) 4:1 as substrate after ... 29715023
Receptor tyrosine-protein kinase erbB-2 IC50 = 23.2 nM 7.63 Inhibition of recombinant human ErbB2 using Poly(Glu, Tyr) 4:1 as substrate afte... 29715023
Receptor-type tyrosine-protein kinase FLT3 IC50 = 55.0 nM 7.26 Inhibition of recombinant human FLT3 using Poly(Glu, Tyr) 4:1 as substrate after... 29715023
Cytoplasmic tyrosine-protein kinase BMX IC50 = 174.1 nM 6.76 Inhibition of recombinant human BMX using Poly(Glu, Tyr) 4:1 as substrate after ... 29715023
Platelet-derived growth factor receptor beta IC50 = 214.5 nM 6.67 Inhibition of recombinant human PDGFR-beta using Poly(Glu, Tyr) 4:1 as substrate... 29715023
Ramos IC50 = 5030.0 nM 5.3 Antiproliferative activity against human Ramos cells after 72 hrs by MTT assay 29715023

Literature References

PubMed DOI Target Context # Activities
29715023 10.1021/acs.jmedchem.8b00441 TMD8 21
29715023 10.1021/acs.jmedchem.8b00441 ADMET 13
29715023 10.1021/acs.jmedchem.8b00441 Rattus norvegicus 7
29715023 10.1021/acs.jmedchem.8b00441 Tyrosine-protein kinase BTK 5
29715023 10.1021/acs.jmedchem.8b00441 Mus musculus 4
29715023 10.1021/acs.jmedchem.8b00441 Tyrosine-protein kinase TXK 1
29715023 10.1021/acs.jmedchem.8b00441 Macrophage colony-stimulating factor 1 receptor 1
29715023 10.1021/acs.jmedchem.8b00441 Ephrin type-A receptor 2 1
29715023 10.1021/acs.jmedchem.8b00441 Platelet-derived growth factor receptor beta 1
29715023 10.1021/acs.jmedchem.8b00441 Cytoplasmic tyrosine-protein kinase BMX 1
29715023 10.1021/acs.jmedchem.8b00441 Receptor-type tyrosine-protein kinase FLT3 1
29715023 10.1021/acs.jmedchem.8b00441 Receptor tyrosine-protein kinase erbB-2 1
29715023 10.1021/acs.jmedchem.8b00441 Proto-oncogene tyrosine-protein kinase receptor Ret 1
29715023 10.1021/acs.jmedchem.8b00441 Tyrosine-protein kinase ITK/TSK 1
29715023 10.1021/acs.jmedchem.8b00441 Tyrosine-protein kinase Blk 1
29715023 10.1021/acs.jmedchem.8b00441 Tyrosine-protein kinase Tec 1
29715023 10.1021/acs.jmedchem.8b00441 Ramos 1
29715023 10.1021/acs.jmedchem.8b00441 Epidermal growth factor receptor 1
29715023 10.1021/acs.jmedchem.8b00441 Receptor tyrosine-protein kinase erbB-4 1

Data from ChEMBL 36 via Core Engine