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Compound Detail

CHEMBL4790193

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

Basic Information

ChEMBL ID CHEMBL4790193
Phase Preclinical
Structure Type MOL
InChI Key OBHILHVVZQGWIU-BJMVGYQFSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

509.6
MW (Da)
4.03
ALogP
6
HBA
4
HBD
132.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N7O3
MW 509.57
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.36

Activity Summary

EC50 9 meas. best 5.75
IC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 IC50 7.28 7.28 52.0 1
OCI-LY19
CHEMBL4483262
 EC50 5.75 5.75 1800.0 1
Unchecked
CHEMBL612545
 EC50 5.25 5.0267 5620.0 3
Ramos
CHEMBL614629
 EC50 5.16 5.16 6990.0 1
OCI-Ly7
CHEMBL4523564
 EC50 5.12 5.12 7650.0 1
TMD8
CHEMBL4296503
 EC50 4.97 4.97 10600.0 1
OCI-Ly3
CHEMBL4523565
 EC50 4.84 4.84 14300.0 1
RPMI-8226
CHEMBL614882
 EC50 4.7 4.7 19800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 receptor-associated kinase 1 IC50 = 52.0 nM 7.28 Inhibition of recombinant IRAK1 (unknown origin) by Invitrogen adapta assay 33214835
OCI-LY19 EC50 = 1800.0 nM 5.75 Cytotoxicity against human OCILY19 cells expressing MYD88 mutant assessed as cel... 33214835
Unchecked EC50 = 5620.0 nM 5.25 Cytotoxicity against human BCWM1 cells expressing MYD88 mutant assessed as cell ... 33214835
Ramos EC50 = 6990.0 nM 5.16 Cytotoxicity against human Ramos cells expressing MYD88 mutant assessed as cell ... 33214835
OCI-Ly7 EC50 = 7650.0 nM 5.12 Cytotoxicity against human OCILY7 cells expressing MYD88 mutant assessed as cell... 33214835
Unchecked EC50 = 8130.0 nM 5.09 Cytotoxicity against human MWCL1 cells expressing MYD88 mutant assessed as cell ... 33214835
TMD8 EC50 = 10600.0 nM 4.97 Cytotoxicity against human TMD8 cells expressing MYD88 mutant assessed as cell k... 33214835
OCI-Ly3 EC50 = 14300.0 nM 4.84 Cytotoxicity against human OCILY3 cells expressing MYD88 mutant assessed as cell... 33214835
Unchecked EC50 = 18200.0 nM 4.74 Cytotoxicity against human HBL1 cells expressing MYD88 mutant assessed as cell k... 33214835
RPMI-8226 EC50 = 19800.0 nM 4.7 Cytotoxicity against human RPMI-8226 cells expressing MYD88 mutant assessed as c... 33214835

Literature References

PubMed DOI Target Context # Activities
33214835 10.1021/acsmedchemlett.0c00378 Unchecked 3
33214835 10.1021/acsmedchemlett.0c00378 Interleukin-1 receptor-associated kinase 1 2
33214835 10.1021/acsmedchemlett.0c00378 Interleukin-1 receptor-associated kinase 4 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