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Compound Detail

CHEMBL4782804

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C=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782804
Phase Preclinical
Structure Type MOL
InChI Key WQVPGYMGERDXLH-UHFFFAOYSA-N
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
4.10
ALogP
5
HBA
4
HBD
128.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C25H20N6O3
MW 452.47
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.40

Activity Summary

EC50 9 meas. best 6.23
IC50 2 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 IC50 8.05 8.05 9.0 1
Mitogen-activated protein kinase kinase kinase 19
CHEMBL6191
 IC50 7.24 7.24 57.0 1
OCI-LY19
CHEMBL4483262
 EC50 6.23 6.23 590.0 1
Unchecked
CHEMBL612545
 EC50 5.99 5.44 1020.0 3
Ramos
CHEMBL614629
 EC50 5.75 5.75 1790.0 1
TMD8
CHEMBL4296503
 EC50 5.62 5.62 2400.0 1
OCI-Ly7
CHEMBL4523564
 EC50 5.62 5.62 2390.0 1
RPMI-8226
CHEMBL614882
 EC50 5.29 5.29 5130.0 1
OCI-Ly3
CHEMBL4523565
 EC50 5.01 5.01 9720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 receptor-associated kinase 1 IC50 = 9.0 nM 8.05 Inhibition of recombinant IRAK1 (unknown origin) by Invitrogen adapta assay 33214835
Mitogen-activated protein kinase kinase kinase 19 IC50 = 57.0 nM 7.24 Inhibition of wild-type human partial length YSK4 (T1019 to H1328 residues) expr... 33214835
OCI-LY19 EC50 = 590.0 nM 6.23 Cytotoxicity against human OCILY19 cells expressing MYD88 mutant assessed as cel... 33214835
Unchecked EC50 = 1020.0 nM 5.99 Cytotoxicity against human BCWM1 cells expressing MYD88 mutant assessed as cell ... 33214835
Ramos EC50 = 1790.0 nM 5.75 Cytotoxicity against human Ramos cells expressing MYD88 mutant assessed as cell ... 33214835
TMD8 EC50 = 2400.0 nM 5.62 Cytotoxicity against human TMD8 cells expressing MYD88 mutant assessed as cell k... 33214835
OCI-Ly7 EC50 = 2390.0 nM 5.62 Cytotoxicity against human OCILY7 cells expressing MYD88 mutant assessed as cell... 33214835
Unchecked EC50 = 3880.0 nM 5.41 Cytotoxicity against human MWCL1 cells expressing MYD88 mutant assessed as cell ... 33214835
RPMI-8226 EC50 = 5130.0 nM 5.29 Cytotoxicity against human RPMI-8226 cells expressing MYD88 mutant assessed as c... 33214835
OCI-Ly3 EC50 = 9720.0 nM 5.01 Cytotoxicity against human OCILY3 cells expressing MYD88 mutant assessed as cell... 33214835
Unchecked EC50 = 12100.0 nM 4.92 Cytotoxicity against human HBL1 cells expressing MYD88 mutant assessed as cell k... 33214835

Literature References

PubMed DOI Target Context # Activities
33214835 10.1021/acsmedchemlett.0c00378 Unchecked 48
- 10.6019/CHEMBL5303304 HEK-293T 7
33214835 10.1021/acsmedchemlett.0c00378 Interleukin-1 receptor-associated kinase 1 3
- 10.6019/CHEMBL5303304 U2OS 3
- 10.6019/CHEMBL5303304 Fibroblast 2
33214835 10.1021/acsmedchemlett.0c00378 Interleukin-1 receptor-associated kinase 4 1
33214835 10.1021/acsmedchemlett.0c00378 Mitogen-activated protein kinase kinase kinase 19 1
33214835 10.1021/acsmedchemlett.0c00378 TMD8 1
33214835 10.1021/acsmedchemlett.0c00378 OCI-Ly3 1
33214835 10.1021/acsmedchemlett.0c00378 OCI-Ly7 1
33214835 10.1021/acsmedchemlett.0c00378 OCI-LY19 1
33214835 10.1021/acsmedchemlett.0c00378 Ramos 1
33214835 10.1021/acsmedchemlett.0c00378 RPMI-8226 1

Data from ChEMBL 36 via Core Engine