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Compound Detail

CHEMBL4081711

ZIMLOVISERTIB
🧪 Phase II
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🧪 Phase II
CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4081711
Name ZIMLOVISERTIB
Phase Phase II
Structure Type MOL
InChI Key JKDGKIBAOAFRPJ-ZBINZKHDSA-N

Known Names

Pf 06650833 Pf-06650833 Zimlovisertib
4
Targets
29
Activities
1
Assay Types
15
PK Parameters
20
Publications
3
Known Names
5
Indications
1
Mechanisms

Molecular Properties

361.4
MW (Da)
1.58
ALogP
5
HBA
2
HBD
103.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Chemical Probe
USAN Stem -sertib
USAN Year 2021

Extended Properties

Molecular Formula C18H20FN3O4
MW 361.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.02

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Interleukin-1 receptor-associated kinase 4 inhibitor INHIBITOR Interleukin-1 receptor-associated kinase 4 ✓ ✓

Indications

Arthritis, Rheumatoid Hidradenitis Suppurativa Severe Acute Respiratory Syndrome Lupus Erythematosus, Systemic Respiratory Distress Syndrome

Activity Summary

IC50 29 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 10.0 9.4886 0.1 21
von Hippel-Lindau disease tumor suppressor/IRAK4
CHEMBL4523742
 IC50 7.8 7.55 15.8 6
Casein kinase I isoform gamma-2
CHEMBL2543
 IC50 6.15 6.15 710.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.27 5.27 5330.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 25.0 mL.min-1.g-1 Homo sapiens
CL 0.056 mL.min-1.kg-1 Rattus norvegicus
CL 0.01 mL.min-1.kg-1 Canis lupus familiaris
CL 0.01 mL.min-1.kg-1 Macaca fascicularis
F 34.0 % Rattus norvegicus
F 41.0 % Canis lupus familiaris
F 6.9 % Macaca fascicularis
Fu 0.3 - Rattus norvegicus
T1/2 0.6 hr Rattus norvegicus
T1/2 1.4 hr Rattus norvegicus
T1/2 1.1 hr Canis lupus familiaris
T1/2 4.0 hr Canis lupus familiaris
T1/2 1.7 hr Macaca fascicularis
T1/2 6.2 hr Macaca fascicularis
T1/2 2.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 receptor-associated kinase 4 IC50 = 0.1 nM 10.0 Enzymatic DELFIA Assay: Protocol B: To begin the assay, 45 μL of reaction mixtur... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.1 nM 10.0 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.1 nM 10.0 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.2 nM 9.7 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.2 nM 9.7 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.2 nM 9.7 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.2 nM 9.7 Enzymatic DELFIA Assay: Protocol B: To begin the assay, 45 μL of reaction mixtur... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.2 nM 9.7 Enzymatic DELFIA Assay: Protocol B: To begin the assay, 45 μL of reaction mixtur... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.2 nM 9.7 Enzymatic DELFIA Assay: Protocol B: To begin the assay, 45 μL of reaction mixtur... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.2 nM 9.7 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.2 nM 9.7 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.2 nM 9.7 Affinity Biochemical interaction: (Dissociation-Enhanced Lanthanide Fluorescent ... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.2 nM 9.7 Inhibition of full-length IRAK4 (unknown origin) in presence of ATP by DELFIA as... 38628800
Interleukin-1 receptor-associated kinase 4 IC50 = 0.2 nM 9.7 Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20... 28498658
Interleukin-1 receptor-associated kinase 4 IC50 = 0.2 nM 9.7 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.3 nM 9.52 Cellular target engagement assay with: IRAK4 -
Interleukin-1 receptor-associated kinase 4 IC50 = 2.0 nM 8.7 Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF a... 28498658
Interleukin-1 receptor-associated kinase 4 IC50 = 2.0 nM 8.7 Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF a... 28498658
Interleukin-1 receptor-associated kinase 4 IC50 = 2.0 nM 8.7 Inhibition of IRAK4 in human whole blood assessed as reduction R848-induced IL-6... 28498658
Interleukin-1 receptor-associated kinase 4 IC50 = 2.4 nM 8.62 Inhibition of IRAK4 in human PBMC cells assessed as reduction in R848-stimulated... 38628800

Literature References

PubMed DOI Target Context # Activities
33091850 10.1016/j.bmc.2020.115815 SUD4 30
33091850 10.1016/j.bmc.2020.115815 OCI-Ly10 30
- 10.6019/CHEMBL5465560 Ribosomal protein S6 kinase alpha-3 26
- 10.6019/CHEMBL5465560 Ribosomal protein S6 kinase alpha-1 26
- 10.6019/CHEMBL5465560 Serine/threonine-protein kinase MARK2 21
- 10.6019/CHEMBL5465560 5'-AMP-activated protein kinase catalytic subunit alpha-1 17
- 10.6019/CHEMBL5465560 Aurora kinase A 16
- 10.6019/CHEMBL5465560 MAP/microtubule affinity-regulating kinase 3 16
- 10.6019/CHEMBL5465560 Tyrosine-protein kinase JAK1 16
- 10.6019/CHEMBL5465560 Serine/threonine-protein kinase 10 15
- 10.6019/CHEMBL5465560 Serine/threonine-protein kinase PRP4 homolog 15
- 10.6019/CHEMBL5465560 Tyrosine-protein kinase ABL1 14
- 10.6019/CHEMBL5465560 Dual specificity mitogen-activated protein kinase kinase 1 13
- 10.6019/CHEMBL5465560 Dual specificity mitogen-activated protein kinase kinase 6 13
- 10.6019/CHEMBL5465560 Tyrosine-protein kinase Lyn 12
- 10.6019/CHEMBL5465560 Dual specificity mitogen-activated protein kinase kinase 2 12
- 10.6019/CHEMBL5465560 Calcium/calmodulin-dependent protein kinase type 1D 12
- 10.6019/CHEMBL5465560 Calcium/calmodulin-dependent protein kinase type II subunit beta 11
- 10.6019/CHEMBL5465560 Calcium/calmodulin-dependent protein kinase type II subunit delta 11
- 10.6019/CHEMBL5465560 MAP/microtubule affinity-regulating kinase 4 11

Data from ChEMBL 36 via Core Engine