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Compound Detail

CHEMBL5396156

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Cc1cc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)ccc1NC(=O)CN1CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5396156
Phase Preclinical
Structure Type MOL
InChI Key LNCDWMAESXCRDI-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

495.6
MW (Da)
4.50
ALogP
8
HBA
3
HBD
104.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N7O2
MW 495.59
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.49

Activity Summary

IC50 3 meas. best 9.7
EC50 1 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 IC50 9.7 9.11 0.2 2
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 EC50 8.82 8.82 1.5 1
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5465296
 IC50 8.7 8.7 2.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 195.0 mL.min-1.kg-1 Mus musculus
F 11.0 % 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 = 0.2 nM 9.7 Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infecte... 37531921
Mitogen-activated protein kinase kinase kinase kinase 1 EC50 = 1.5 nM 8.82 Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-po... 37531921
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 2.0 nM 8.7 Inhibition of mouse HPK1 in mouse EL4 cells assessed as increase in IL-2 release... 37531921
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 3.0 nM 8.52 Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 ph... 37531921

Literature References

PubMed DOI Target Context # Activities
37531921 10.1016/j.bmc.2023.117423 Mitogen-activated protein kinase kinase kinase kinase 1 4
37531921 10.1016/j.bmc.2023.117423 ADMET 4
37531921 10.1016/j.bmc.2023.117423 No relevant target 2
37531921 10.1016/j.bmc.2023.117423 Unchecked 1

Data from ChEMBL 36 via Core Engine