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Compound Detail

CHEMBL5560228

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COc1ccc(-c2c[nH]c3ncc(-c4ccc(C5CCN(C)CC5)cc4)cc23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5560228
Phase Preclinical
Structure Type MOL
InChI Key RKHAISFGGUNHRV-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
26
PK Parameters
18
Publications
0
Known Names

Molecular Properties

427.6
MW (Da)
5.72
ALogP
4
HBA
1
HBD
50.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N3O2
MW 427.55
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.37

Activity Summary

EC50 1 meas. best 7.94
IC50 1 meas. best 8.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 IC50 8.86 8.86 1.4 1
Interleukin-2
CHEMBL5880
 EC50 7.94 7.94 11.6 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2919.46 ng.hr.mL-1 Rattus norvegicus
AUC 3219.71 ng.hr.mL-1 Rattus norvegicus
AUC 346.37 ng.hr.mL-1 Mus musculus
AUC 370.64 ng.hr.mL-1 Mus musculus
AUC 4496.49 ng.hr.mL-1 Mus musculus
AUC 6049.22 ng.hr.mL-1 Mus musculus
CL 52.02 mL.min-1.kg-1 Rattus norvegicus
CL 45.49 mL.min-1.kg-1 Mus musculus
CL 27.91 mL.min-1.kg-1 Mus musculus
Cmax 0.2066 ug.mL-1 Rattus norvegicus
Cmax 0.23 ug.mL-1 Mus musculus
Cmax 0.6285 ug.mL-1 Mus musculus
F 100.0 % Mus musculus
MRT 9.17 hr Rattus norvegicus
MRT 2.68 hr Mus musculus
MRT 9.34 hr Mus musculus
T1/2 3.845 hr Homo sapiens
T1/2 5.95 hr Rattus norvegicus
T1/2 2.24 hr Mus musculus
T1/2 4.86 hr Mus musculus
Tmax 8.0 hr Rattus norvegicus
Tmax 0.19 hr Mus musculus
Tmax 3.67 hr Mus musculus
Vd 26.41 L.kg-1 Rattus norvegicus
Vd 8.771 L.kg-1 Mus musculus
Vd 11.96 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 1.39 nM 8.86 Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP add... 38350360
Interleukin-2 EC50 = 11.56 nM 7.94 Activation of IL-2 in human Jurkat cells incubated for 24 hrs by ELISA 38350360

Literature References

PubMed DOI Target Context # Activities
38350360 10.1016/j.ejmech.2024.116206 ADMET 38
38350360 10.1016/j.ejmech.2024.116206 CT26 3
38350360 10.1016/j.ejmech.2024.116206 Mus musculus 2
38350360 10.1016/j.ejmech.2024.116206 Interleukin-2 2
38350360 10.1016/j.ejmech.2024.116206 Unchecked 2
38350360 10.1016/j.ejmech.2024.116206 Mitogen-activated protein kinase kinase kinase kinase 4 1
38350360 10.1016/j.ejmech.2024.116206 L02 1
38350360 10.1016/j.ejmech.2024.116206 WRL68 1
38350360 10.1016/j.ejmech.2024.116206 MCF-10A 1
38350360 10.1016/j.ejmech.2024.116206 BEAS-2B 1
38350360 10.1016/j.ejmech.2024.116206 Receptor-type tyrosine-protein kinase FLT3 1
38350360 10.1016/j.ejmech.2024.116206 Mitogen-activated protein kinase 10 1
38350360 10.1016/j.ejmech.2024.116206 Cytochrome P450 3A4 1
38350360 10.1016/j.ejmech.2024.116206 Cytochrome P450 2C19 1
38350360 10.1016/j.ejmech.2024.116206 Cytochrome P450 2C9 1
38350360 10.1016/j.ejmech.2024.116206 Cytochrome P450 1A2 1
38350360 10.1016/j.ejmech.2024.116206 Jurkat 1
38350360 10.1016/j.ejmech.2024.116206 Mitogen-activated protein kinase kinase kinase kinase 1 1

Data from ChEMBL 36 via Core Engine