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Compound Detail

CHEMBL5189379

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CN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189379
Phase Preclinical
Structure Type MOL
InChI Key NNGVMERLTTVLQP-UKPAFZAXSA-N
10
Targets
11
Activities
1
Assay Types
5
PK Parameters
13
Publications
0
Known Names

Molecular Properties

623.7
MW (Da)
4.65
ALogP
10
HBA
1
HBD
129.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H38FN9O2
MW 623.74
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.10

Activity Summary

IC50 11 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.52 8.845 0.3 2
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 9.3 9.3 0.5 1
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 9.3 9.3 0.5 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 9.22 9.22 0.6 1
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 8.92 8.92 1.2 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 7.39 7.39 41.0 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 6.96 6.96 110.0 1
Unchecked
CHEMBL612545
 IC50 6.93 6.93 117.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.01 6.01 980.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 5.36 5.36 4346.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 568.0 ng.hr.mL-1 Rattus norvegicus
CL 119.0 mL.min-1.kg-1 Rattus norvegicus
CL 30.0 mL.min-1.g-1 Homo sapiens
Cmax 154.71 nM Rattus norvegicus
F 20.2 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.3 nM 9.52 Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by... 35302767
Tyrosine-protein kinase Blk IC50 = 0.5 nM 9.3 Inhibition of BLK (unknown origin) using peptide substrate in presence of ATP by... 35302767
Tyrosine-protein kinase Tec IC50 = 0.5 nM 9.3 Inhibition of TEC (unknown origin) using peptide substrate in presence of ATP by... 35302767
Cytoplasmic tyrosine-protein kinase BMX IC50 = 0.6 nM 9.22 Inhibition of BMX (unknown origin) using peptide substrate in presence of ATP by... 35302767
Tyrosine-protein kinase TXK IC50 = 1.2 nM 8.92 Inhibition of RLK (unknown origin) using peptide substrate in presence of ATP by... 35302767
Tyrosine-protein kinase BTK IC50 = 6.7 nM 8.17 Inhibition of biotinylated-labeled BTK-selective probe binding to BTK in human R... 35302767
Receptor tyrosine-protein kinase erbB-4 IC50 = 41.0 nM 7.39 Inhibition of ERBB4 (unknown origin) using peptide substrate in presence of ATP ... 35302767
Tyrosine-protein kinase ITK/TSK IC50 = 110.0 nM 6.96 Inhibition of ITK (unknown origin) using peptide substrate in presence of ATP by... 35302767
Unchecked IC50 = 117.0 nM 6.93 Inhibition of anti-IgM-stimulated CD20+ B cell activation in human whole blood a... 35302767
Epidermal growth factor receptor IC50 = 980.0 nM 6.01 Inhibition of EGFR (unknown origin) using peptide substrate in presence of ATP b... 35302767
Receptor tyrosine-protein kinase erbB-2 IC50 = 4346.0 nM 5.36 Inhibition of ERBB2 (unknown origin) using peptide substrate in presence of ATP ... 35302767

Literature References

PubMed DOI Target Context # Activities
35302767 10.1021/acs.jmedchem.1c01170 ADMET 7
35302767 10.1021/acs.jmedchem.1c01170 Tyrosine-protein kinase BTK 4
35302767 10.1021/acs.jmedchem.1c01170 Unchecked 1
35302767 10.1021/acs.jmedchem.1c01170 Tyrosine-protein kinase Blk 1
35302767 10.1021/acs.jmedchem.1c01170 Cytoplasmic tyrosine-protein kinase BMX 1
35302767 10.1021/acs.jmedchem.1c01170 Epidermal growth factor receptor 1
35302767 10.1021/acs.jmedchem.1c01170 Receptor tyrosine-protein kinase erbB-2 1
35302767 10.1021/acs.jmedchem.1c01170 Receptor tyrosine-protein kinase erbB-4 1
35302767 10.1021/acs.jmedchem.1c01170 Tyrosine-protein kinase ITK/TSK 1
35302767 10.1021/acs.jmedchem.1c01170 Tyrosine-protein kinase JAK3 1
35302767 10.1021/acs.jmedchem.1c01170 Tyrosine-protein kinase Tec 1
35302767 10.1021/acs.jmedchem.1c01170 Tyrosine-protein kinase TXK 1
35302767 10.1021/acs.jmedchem.1c01170 No relevant target 1

Data from ChEMBL 36 via Core Engine