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Compound Detail

CHEMBL5561221

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COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCNCC5)nc4)cc23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5561221
Phase Preclinical
Structure Type MOL
InChI Key FTVSHJTVHCOFQC-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
8
PK Parameters
3
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
3.72
ALogP
6
HBA
2
HBD
75.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N5O2
MW 415.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.83

Activity Summary

EC50 1 meas. best 6.96
IC50 1 meas. best 8.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 IC50 8.53 8.53 3.0 1
Interleukin-2
CHEMBL5880
 EC50 6.96 6.96 108.4 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 78.84 ng.hr.mL-1 Rattus norvegicus
AUC 9.04 ng.hr.mL-1 Rattus norvegicus
CL 5.37 mL.min-1.kg-1 Rattus norvegicus
Cmax 0.024 ug.mL-1 Rattus norvegicus
MRT 11.39 hr Rattus norvegicus
T1/2 1.346 hr Homo sapiens
Tmax 20.66 hr Rattus norvegicus
Vd 3.222 L.kg-1 Rattus norvegicus

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 = 2.98 nM 8.53 Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP add... 38350360
Interleukin-2 EC50 = 108.39 nM 6.96 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 9
38350360 10.1016/j.ejmech.2024.116206 Interleukin-2 2
38350360 10.1016/j.ejmech.2024.116206 Mitogen-activated protein kinase kinase kinase kinase 1 1

Data from ChEMBL 36 via Core Engine