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Compound Detail

CHEMBL5439907

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Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C(C)C)CC5)ncc3c(N)c2F)cnc2c1NCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5439907
Phase Preclinical
Structure Type MOL
InChI Key JOMBGXFENCGRHG-UHFFFAOYSA-N
1
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
3.86
ALogP
9
HBA
3
HBD
123.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29FN8O2
MW 516.58
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.54

Activity Summary

IC50 3 meas. best 9.52
EC50 1 meas. best 7.92
Ki 1 meas. best 10.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 Ki 10.74 10.74 0.0 1
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 IC50 9.52 8.4233 0.3 3
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 EC50 7.92 7.92 12.0 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 = 0.018 nM 10.74 HPK1-FL HTRF Enzymatic Assay: To a 384 well Proxiplate with 80 nL compound or DM... -
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 0.3 nM 9.52 Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infecte... 37531921
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 10.0 nM 8.0 Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 ph... 37531921
Mitogen-activated protein kinase kinase kinase kinase 1 EC50 = 12.0 nM 7.92 Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-po... 37531921
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 18.0 nM 7.75 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 5
37531921 10.1016/j.bmc.2023.117423 ADMET 3
37531921 10.1016/j.bmc.2023.117423 Unchecked 1

Data from ChEMBL 36 via Core Engine