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Compound Detail

CHEMBL4751083

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CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4751083
Phase Preclinical
Structure Type MOL
InChI Key IXNQUCOVJRJRGJ-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.02
ALogP
9
HBA
2
HBD
105.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N9O
MW 419.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.99

Activity Summary

IC50 9 meas. best 9.51
Kd 1 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 9.51 9.51 0.3 4
Tyrosine-protein kinase ZAP-70
CHEMBL2803
 Kd 7.14 7.14 73.0 1
SUD4
CHEMBL613711
 IC50 6.62 6.62 240.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.52 5.52 3000.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 0.059 mL.min-1.kg-1 Homo sapiens
CL 59.0 mL.min-1.g-1 Homo sapiens
CL 6.8 mL.min-1.kg-1 Rattus norvegicus
CL 151.0 mL.min-1.kg-1 Rattus norvegicus
CL 20.0 mL.min-1.kg-1 Mus musculus
CL 174.0 mL.min-1.kg-1 Mus musculus
CL 59.0 mL.min-1.g-1 Homo sapiens
CL 59.0 mL.min-1.g-1 Homo sapiens
F 60.0 % Rattus norvegicus
F 52.0 % Mus musculus
Fu 0.05 - Rattus norvegicus
Fu 0.12 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase SYK IC50 = 0.31 nM 9.51 Inhibition of SYK (unknown origin) 32721854
Tyrosine-protein kinase SYK IC50 = 0.31 nM 9.51 Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia ... 32717371
Tyrosine-protein kinase SYK IC50 = 0.31 nM 9.51 Inhibition of SYK (unknown origin) 32877741
Tyrosine-protein kinase SYK IC50 = 0.31 nM 9.51 Inhibition of full length recombinant human SYK 37270074
Tyrosine-protein kinase ZAP-70 Kd = 73.0 nM 7.14 Binding affinity to ZAP70 (unknown origin) 32717371
SUD4 IC50 = 240.0 nM 6.62 Cytotoxicity against human SU-DHL-4 cells assessed as reduction in cell viabilit... 37270074
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3000.0 nM 5.52 Inhibition of human ERG 32721854
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3000.0 nM 5.52 Inhibition of human ERG by plate-based planar patch clamp method 32717371
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3000.0 nM 5.52 Inhibition of human ERG assessed as tail current by plate-based planar patch cla... 32877741
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3000.0 nM 5.52 Inhibition of human ERG by patch clamp assay 37270074

Literature References

PubMed DOI Target Context # Activities
32717371 10.1016/j.bmcl.2020.127433 ADMET 14
32721854 10.1016/j.bmcl.2020.127393 ADMET 5
37270074 10.1016/j.bmcl.2023.129352 ADMET 3
32717371 10.1016/j.bmcl.2020.127433 No relevant target 3
32877741 10.1016/j.bmcl.2020.127523 ADMET 3
32721854 10.1016/j.bmcl.2020.127393 No relevant target 2
37270074 10.1016/j.bmcl.2023.129352 No relevant target 1
37270074 10.1016/j.bmcl.2023.129352 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37270074 10.1016/j.bmcl.2023.129352 Tyrosine-protein kinase SYK 1
32877741 10.1016/j.bmcl.2020.127523 SUD4 1
32877741 10.1016/j.bmcl.2020.127523 Voltage-gated inwardly rectifying potassium channel KCNH2 1
32877741 10.1016/j.bmcl.2020.127523 Unchecked 1
32877741 10.1016/j.bmcl.2020.127523 No relevant target 1
32877741 10.1016/j.bmcl.2020.127523 Tyrosine-protein kinase SYK 1
32717371 10.1016/j.bmcl.2020.127433 T-cell 1
32717371 10.1016/j.bmcl.2020.127433 Tyrosine-protein kinase ZAP-70 1
32717371 10.1016/j.bmcl.2020.127433 Voltage-gated inwardly rectifying potassium channel KCNH2 1
32717371 10.1016/j.bmcl.2020.127433 SU-DHL-2 1
32717371 10.1016/j.bmcl.2020.127433 Tyrosine-protein kinase SYK 1
32721854 10.1016/j.bmcl.2020.127393 Tyrosine-protein kinase SYK 1

Data from ChEMBL 36 via Core Engine