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Compound Detail

CHEMBL5188786

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C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5188786
Phase Preclinical
Structure Type MOL
InChI Key HGYLDYXQKAISMX-UHFFFAOYSA-N
11
Targets
14
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
2.36
ALogP
7
HBA
1
HBD
104.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N6O3
MW 480.61
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.98

Activity Summary

Kd 10 meas. best 9.04
IC50 4 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.66 8.99 0.2 3
Tyrosine-protein kinase BTK
CHEMBL5251
 Kd 9.04 9.04 0.9 1
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.0 1
Tyrosine-protein kinase Tec
CHEMBL4246
 Kd 6.62 6.62 240.0 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 Kd 6.1 6.1 790.0 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 Kd 6.05 6.05 890.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 Kd 5.54 5.54 2900.0 1
Tyrosine-protein kinase TXK
CHEMBL4367
 Kd 5.19 5.19 6500.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 Kd 5.0 5.0 10000.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 Kd 4.7 4.7 20000.0 1
Epidermal growth factor receptor
CHEMBL203
 Kd 4.52 4.52 30000.0 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 Kd 4.52 4.52 30000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 126.0 mL.min-1.kg-1 Rattus norvegicus
CL 66.0 mL.min-1.kg-1 Homo sapiens
CL 154.0 mL.min-1.kg-1 Rattus norvegicus
Fu 0.227 - Homo sapiens
Fu 0.169 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.22 nM 9.66 Inhibition of BTK (unknown origin) 35041943
Tyrosine-protein kinase BTK Kd = 0.91 nM 9.04 Binding affinity to BTK (unknown origin) assessed as dissociation constant by KI... 35041943
Tyrosine-protein kinase BTK IC50 = 1.6 nM 8.8 Inhibition of BTK-dependent human TMD8 cell proliferation 35041943
Tyrosine-protein kinase BTK IC50 = 3.1 nM 8.51 Inhibition of BTK in human Ramos cells assessed as target occupancy 35041943
Unchecked IC50 = 30.0 nM 7.52 Inhibition of CD69 expression on CD19 positive B cells in anti-IgD stimulated hu... 35041943
Tyrosine-protein kinase Tec Kd = 240.0 nM 6.62 Binding affinity to TEC (unknown origin) assessed as dissociation constant by KI... 35041943
Cytoplasmic tyrosine-protein kinase BMX Kd = 790.0 nM 6.1 Binding affinity to BMX (unknown origin) assessed as dissociation constant by KI... 35041943
Receptor tyrosine-protein kinase erbB-4 Kd = 890.0 nM 6.05 Binding affinity to ERBB4 (unknown origin) assessed as dissociation constant by ... 35041943
Tyrosine-protein kinase JAK3 Kd = 2900.0 nM 5.54 Binding affinity to JAK3 (unknown origin) assessed as dissociation constant by K... 35041943
Tyrosine-protein kinase TXK Kd = 6500.0 nM 5.19 Binding affinity to TXK (unknown origin) assessed as dissociation constant by KI... 35041943
Tyrosine-protein kinase Blk Kd = 10000.0 nM 5.0 Binding affinity to BLK (unknown origin) assessed as dissociation constant by KI... 35041943
Receptor tyrosine-protein kinase erbB-2 Kd = 20000.0 nM 4.7 Binding affinity to ERBB2 (unknown origin) assessed as dissociation constant by ... 35041943
Epidermal growth factor receptor Kd = 30000.0 nM 4.52 Binding affinity to EGFR (unknown origin) assessed as dissociation constant by K... 35041943
Tyrosine-protein kinase ITK/TSK Kd = 30000.0 nM 4.52 Binding affinity to ITK (unknown origin) assessed as dissociation constant by KI... 35041943

Literature References

PubMed DOI Target Context # Activities
35041943 10.1016/j.bmcl.2022.128549 Unchecked 10
35041943 10.1016/j.bmcl.2022.128549 ADMET 10
35041943 10.1016/j.bmcl.2022.128549 Tyrosine-protein kinase BTK 7
35041943 10.1016/j.bmcl.2022.128549 No relevant target 2
35041943 10.1016/j.bmcl.2022.128549 Tyrosine-protein kinase Tec 1
35041943 10.1016/j.bmcl.2022.128549 Voltage-gated inwardly rectifying potassium channel KCNH2 1
35041943 10.1016/j.bmcl.2022.128549 Cytochrome P450 3A4 1
35041943 10.1016/j.bmcl.2022.128549 Cytochrome P450 2D6 1
35041943 10.1016/j.bmcl.2022.128549 Cytochrome P450 2C9 1
35041943 10.1016/j.bmcl.2022.128549 Cytochrome P450 2C8 1
35041943 10.1016/j.bmcl.2022.128549 Cytochrome P450 2B6 1
35041943 10.1016/j.bmcl.2022.128549 Cytochrome P450 1A2 1
35041943 10.1016/j.bmcl.2022.128549 Tyrosine-protein kinase TXK 1
35041943 10.1016/j.bmcl.2022.128549 Tyrosine-protein kinase JAK3 1
35041943 10.1016/j.bmcl.2022.128549 Tyrosine-protein kinase ITK/TSK 1
35041943 10.1016/j.bmcl.2022.128549 Epidermal growth factor receptor 1
35041943 10.1016/j.bmcl.2022.128549 Cytoplasmic tyrosine-protein kinase BMX 1
35041943 10.1016/j.bmcl.2022.128549 Tyrosine-protein kinase Blk 1
35041943 10.1016/j.bmcl.2022.128549 Receptor tyrosine-protein kinase erbB-4 1
35041943 10.1016/j.bmcl.2022.128549 Receptor tyrosine-protein kinase erbB-2 1

Data from ChEMBL 36 via Core Engine