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Compound Detail

CHEMBL5082573

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CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(C(N)=O)C2)CN3)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5082573
Phase Preclinical
Structure Type MOL
InChI Key GZQHHAHIJAPECC-VXKWHMMOSA-N
2
Targets
9
Activities
3
Assay Types
6
PK Parameters
6
Publications
0
Known Names

Molecular Properties

445.9
MW (Da)
3.16
ALogP
5
HBA
3
HBD
114.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25ClFN5O2
MW 445.93
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.06

Activity Summary

IC50 5 meas. best 9.1
Ki 3 meas. best 9.1
EC50 1 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 IC50 9.1 6.828 0.8 5
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 Ki 9.1 8.7967 0.8 3
T-cell line
CHEMBL614685
 EC50 5.81 5.81 1560.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.5 mL.min-1.kg-1 Homo sapiens
CL 18.0 mL.min-1.kg-1 Rattus norvegicus
CL 33.0 mL.min-1.kg-1 Mus musculus
CL 57.0 mL.min-1.kg-1 Mus musculus
F 13.0 % Mus musculus
Vd 1.9 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 = 0.8 nM 9.1 Inhibition of HPK1 (unknown origin) 37990878
Mitogen-activated protein kinase kinase kinase kinase 1 Ki = 0.8 nM 9.1 Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for ... 35059127
Mitogen-activated protein kinase kinase kinase kinase 1 Ki = 2.0 nM 8.7 Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for ... 35059127
Mitogen-activated protein kinase kinase kinase kinase 1 Ki = 2.6 nM 8.59 Inhibition of HPK1 (unknown origin) 38479166
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 440.0 nM 6.36 Inhibition of HPK1 in human Jurkat E6.1 cells assessed as SLP76 phosphorylation ... 35059127
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 440.0 nM 6.36 Inhibition of HPK1 (unknown origin) assessed as inhibition of SLP-76 phosphoryla... 37990878
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 440.0 nM 6.36 Inhibition of HPK1 (unknown origin) assessed as inhibition of SLP76 phosphorylat... 38479166
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 1100.0 nM 5.96 Inhibition of HPK1 in human Jurkat E6.1 cells assessed as SLP76 phosphorylation ... 35059127
T-cell line EC50 = 1560.0 nM 5.81 Effects of compound on IL-2 production in human pan T-cells followed by anti-CD3... 35059127

Literature References

PubMed DOI Target Context # Activities
35059127 10.1021/acsmedchemlett.1c00473 ADMET 8
35059127 10.1021/acsmedchemlett.1c00473 Mitogen-activated protein kinase kinase kinase kinase 1 4
35059127 10.1021/acsmedchemlett.1c00473 Unchecked 2
37990878 10.1021/acs.jmedchem.3c01571 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
35059127 10.1021/acsmedchemlett.1c00473 T-cell line 1

Data from ChEMBL 36 via Core Engine