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Compound Detail

CHEMBL5398202

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N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4CC[C@@H](F)[C@@H](N)C4)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398202
Phase Preclinical
Structure Type MOL
InChI Key PPGUULSJUXLSJS-OLZOCXBDSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

370.8
MW (Da)
3.03
ALogP
5
HBA
2
HBD
94.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClFN6
MW 370.82
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.02

Activity Summary

IC50 4 meas. best 7.44
Ki 3 meas. best 8.77
EC50 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 Ki 8.77 8.7567 1.7 3
Mitogen-activated protein kinase kinase kinase kinase 3
CHEMBL5432
 IC50 7.44 7.44 36.0 1
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 IC50 6.81 6.81 154.0 3
Unchecked
CHEMBL612545
 EC50 6.54 6.54 286.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase kinase 1 Ki = 1.7 nM 8.77 Inhibition of full length human recombinant HPK1 expressed in baculovirus-infect... 36940470
Mitogen-activated protein kinase kinase kinase kinase 1 Ki = 1.76 nM 8.75 Inhibition of HPK1 (unknown origin) 37990878
Mitogen-activated protein kinase kinase kinase kinase 1 Ki = 1.76 nM 8.75 Inhibition of HPK1 (unknown origin) 38479166
Mitogen-activated protein kinase kinase kinase kinase 3 IC50 = 36.0 nM 7.44 Inhibition of MAP4K3 (unknown origin) by by FRET based Z'-LYTE assay 36940470
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 154.0 nM 6.81 Inhibition of HPK1 (unknown origin) assessed as inhibition of SLP-76 phosphoryla... 37990878
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 154.0 nM 6.81 Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphor... 36940470
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 154.0 nM 6.81 Inhibition of HPK1 (unknown origin) assessed as inhibition of SLP76 phosphorylat... 38479166
Unchecked EC50 = 286.0 nM 6.54 Inhibition of IL-2 production in wild type human T-activator CD3/CD28-stimulated... 36940470

Literature References

PubMed DOI Target Context # Activities
36940470 10.1021/acs.jmedchem.2c02038 Unchecked 5
37990878 10.1021/acs.jmedchem.3c01571 Mitogen-activated protein kinase kinase kinase kinase 1 2
36940470 10.1021/acs.jmedchem.2c02038 Mitogen-activated protein kinase kinase kinase kinase 1 2
38479166 10.1016/j.ejmech.2024.116310 Mitogen-activated protein kinase kinase kinase kinase 1 2
36940470 10.1021/acs.jmedchem.2c02038 No relevant target 1
36940470 10.1021/acs.jmedchem.2c02038 Mitogen-activated protein kinase kinase kinase kinase 3 1

Data from ChEMBL 36 via Core Engine