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Compound Detail

CHEMBL3187788

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CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3187788
Phase Preclinical
Structure Type MOL
InChI Key OKFYOOFXVBCIIP-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
8
PK Parameters
11
Publications
0
Known Names

Molecular Properties

397.9
MW (Da)
3.12
ALogP
7
HBA
2
HBD
88.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClN5OS
MW 397.89
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.99

Activity Summary

IC50 7 meas. best 8.57
Ki 2 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 Ki 9.4 9.4 0.4 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 9.4 9.4 0.4 1
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 IC50 8.57 8.0367 2.7 6
Macrophage
CHEMBL5314319
 IC50 4.23 4.23 58600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.0386 mL.min-1.kg-1 Homo sapiens
CL 0.2997 mL.min-1.kg-1 Macaca mulatta
CL 0.2765 mL.min-1.kg-1 Canis lupus familiaris
CL 0.2542 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.5657 hr Homo sapiens
T1/2 0.111 hr Macaca mulatta
T1/2 0.1203 hr Canis lupus familiaris
T1/2 0.1636 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 14 Ki = 0.4 nM 9.4 Inhibition of NIK (unknown origin) 32479083
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 0.4 nM 9.4 Inhibition of NIK (unknown origin) 33481605
Mitogen-activated protein kinase kinase kinase 14 IC50 = 2.68 nM 8.57 Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase 38563549
Mitogen-activated protein kinase kinase kinase 14 IC50 = 2.68 nM 8.57 Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase ass... 38563549
Mitogen-activated protein kinase kinase kinase 14 IC50 = 3.981 nM 8.4 Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed... 34212719
Mitogen-activated protein kinase kinase kinase 14 IC50 = 4.7 nM 8.33 Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) e... 32479083
Mitogen-activated protein kinase kinase kinase 14 IC50 = 4.9 nM 8.31 Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) e... 33199201
Mitogen-activated protein kinase kinase kinase 14 IC50 = 910.0 nM 6.04 Inhibition of NIK (unknown origin) expressed in COS-7 cells co-expressing NF-Kap... 38563549
Macrophage IC50 = 58600.0 nM 4.23 Anti-inflammatory activity in mouse macrophages extracted from abdominal activit... 38563549

Literature References

PubMed DOI Target Context # Activities
32479083 10.1021/acs.jmedchem.0c00055 ADMET 12
32479083 10.1021/acs.jmedchem.0c00055 Mitogen-activated protein kinase kinase kinase 14 3
33199201 10.1016/j.bmc.2020.115856 Unchecked 3
38563549 10.1021/acs.jmedchem.3c02266 Mitogen-activated protein kinase kinase kinase 14 3
32479083 10.1021/acs.jmedchem.0c00055 T-cell 2
32479083 10.1021/acs.jmedchem.0c00055 J774 1
33199201 10.1016/j.bmc.2020.115856 Mitogen-activated protein kinase kinase kinase 14 1
33199201 10.1016/j.bmc.2020.115856 J774 1
33481605 10.1021/acs.jmedchem.0c01511 Mitogen-activated protein kinase kinase kinase kinase 4 1
34212719 10.1021/acs.jmedchem.0c01249 Mitogen-activated protein kinase kinase kinase 14 1
38563549 10.1021/acs.jmedchem.3c02266 Macrophage 1

Data from ChEMBL 36 via Core Engine