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Compound Detail

CHEMBL5560445

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COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)nc4)cc23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5560445
Phase Preclinical
Structure Type MOL
InChI Key DDRBYHCCNVHSNR-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
9
PK Parameters
3
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
4.06
ALogP
6
HBA
1
HBD
66.5
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 C25H27N5O2
MW 429.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.95

Activity Summary

EC50 1 meas. best 6.56
IC50 1 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 IC50 8.62 8.62 2.4 1
Interleukin-2
CHEMBL5880
 EC50 6.56 6.56 275.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 371.13 ng.hr.mL-1 Rattus norvegicus
AUC 381.56 ng.hr.mL-1 Rattus norvegicus
CL 53.7 mL.min-1.kg-1 Rattus norvegicus
Cmax 0.1077 ug.mL-1 Rattus norvegicus
MRT 2.66 hr Rattus norvegicus
T1/2 0.243 hr Homo sapiens
T1/2 1.04 hr Rattus norvegicus
Tmax 2.67 hr Rattus norvegicus
Vd 3.121 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 = 2.42 nM 8.62 Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP add... 38350360
Interleukin-2 EC50 = 275.03 nM 6.56 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 10
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