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Compound Detail

CHEMBL3544964

RAVOXERTINIB
🧪 Phase II
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🧪 Phase II
Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3544964
Name RAVOXERTINIB
Phase Phase II
Structure Type MOL
InChI Key RZUOCXOYPYGSKL-GOSISDBHSA-N

Known Names

Gdc-0994 GDC0994 Ravoxertinib RG-7842
18
Targets
33
Activities
2
Assay Types
21
PK Parameters
20
Publications
4
Known Names
1
Indications
2
Mechanisms

Molecular Properties

440.9
MW (Da)
3.16
ALogP
8
HBA
2
HBD
97.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -tinib
USAN Year 2017

Extended Properties

Molecular Formula C21H18ClFN6O2
MW 440.87
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.67

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
MAP kinase ERK1 inhibitor INHIBITOR Mitogen-activated protein kinase 3 ✓ ✓
MAP kinase ERK2 inhibitor INHIBITOR Mitogen-activated protein kinase 1 ✓ ✓

Indications

Neoplasms

Activity Summary

Kd 21 meas. best 8.8
IC50 12 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 9.52 8.1517 0.3 6
Mitogen-activated protein kinase 3
CHEMBL3385
 IC50 8.92 8.565 1.2 2
Mitogen-activated protein kinase 1
CHEMBL4040
 Kd 8.8 8.42 1.6 3
Unchecked
CHEMBL612545
 IC50 7.92 7.92 12.0 1
Mitogen-activated protein kinase 3
CHEMBL3385
 Kd 7.72 7.72 19.0 1
Mitogen-activated protein kinase; ERK1/ERK2
CHEMBL1907606
 IC50 7.51 7.29 31.0 2
Calcium/calmodulin-dependent protein kinase type 1G
CHEMBL5258
 Kd 6.93 6.93 117.0 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
 Kd 6.64 6.64 230.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 Kd 6.42 6.42 378.0 1
AP2-associated protein kinase 1
CHEMBL3830
 Kd 6.4 6.4 401.0 1
Uncharacterized protein FLJ45252
CHEMBL4105933
 Kd 6.33 6.33 466.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Kd 6.22 6.22 599.0 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Kd 5.66 5.66 2186.0 1
BMP-2-inducible protein kinase
CHEMBL4522
 Kd 5.53 5.53 2985.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 Kd 5.4 5.4 3988.0 1
Cyclin-dependent kinase 13
CHEMBL1795192
 Kd 5.24 5.24 5744.0 1
Activin receptor type-1
CHEMBL5903
 Kd 5.23 5.23 5859.0 1
Unchecked
CHEMBL612545
 Kd 5.09 5.09 8200.0 1
Beta-adrenergic receptor kinase 1
CHEMBL4079
 Kd 4.75 4.75 17728.0 1
Mitogen-activated protein kinase 6
CHEMBL5121
 IC50 4.66 4.66 21800.0 1
Mitogen-activated protein kinase 6
CHEMBL5121
 Kd 4.6 4.56 25000.0 3
Cyclin-G-associated kinase
CHEMBL4355
 Kd 4.57 4.57 27114.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 mL.min-1.kg-1 Rattus norvegicus
CL 19.0 mL.min-1.kg-1 Mus musculus
CL 6.4 mL.min-1.kg-1 Canis lupus familiaris
CL 31.0 mL.min-1.kg-1 Macaca fascicularis
F 35.0 % Rattus norvegicus
F 39.0 % Mus musculus
F 112.0 % Canis lupus familiaris
F 15.0 % Macaca fascicularis
Fu 0.044 - Rattus norvegicus
Fu 0.058 - Mus musculus
Fu 0.098 - Canis lupus familiaris
Fu 0.056 - Macaca fascicularis
Fu 0.08 - Homo sapiens
Ka 6.2 10'-6/M/s Homo sapiens
Ka 9.8 10'-6/M/s Homo sapiens
T1/2 0.02 hr Homo sapiens
T1/2 0.01333 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
T1/2 1.3 hr Mus musculus
T1/2 6.8 hr Canis lupus familiaris
T1/2 2.4 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 1 IC50 = 0.3 nM 9.52 Inhibition of ERK2 (unknown origin) 26298497
Mitogen-activated protein kinase 3 IC50 = 1.2 nM 8.92 Inhibition of ERK1 (unknown origin) 26298497
Mitogen-activated protein kinase 1 Kd = 1.585 nM 8.8 Binding affinity to non-phosphorylated biotinylated ERK2 (unknown origin) by SPR... 31710489
Mitogen-activated protein kinase 1 Kd = 1.585 nM 8.8 Binding affinity to MEK-activated phosphorylated biotinylated ERK2 (unknown orig... 31710489
Mitogen-activated protein kinase 1 IC50 = 3.1 nM 8.51 Inhibition of ERK2 (unknown origin) 27227380
Mitogen-activated protein kinase 1 IC50 = 3.3 nM 8.48 Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (... -
Mitogen-activated protein kinase 1 IC50 = 3.3 nM 8.48 ERK-2 Enzymatic Assay: Compounds were tested in an enzymatic assay using human E... -
Mitogen-activated protein kinase 3 IC50 = 6.1 nM 8.21 Inhibition of ERK1 (unknown origin) 27227380
Unchecked IC50 = 12.0 nM 7.92 Inhibition of ERK in PMA-stimulated human HepG2 cells assessed as inhibition of ... 27227380
Mitogen-activated protein kinase 3 Kd = 19.0 nM 7.72 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Mitogen-activated protein kinase 1 Kd = 22.0 nM 7.66 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Mitogen-activated protein kinase; ERK1/ERK2 IC50 = 31.0 nM 7.51 Inhibition of ERK1/2 in human A375 cells assessed as inhibition of ERK phosphory... 31710489
Mitogen-activated protein kinase 1 IC50 = 86.0 nM 7.07 Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as d... 28376306
Mitogen-activated protein kinase; ERK1/ERK2 IC50 = 86.0 nM 7.07 Inhibition of ERK1/2 in human A375 cells assessed as inhibition of RSK phosphory... 31710489
Calcium/calmodulin-dependent protein kinase type 1G Kd = 117.0 nM 6.93 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Mitogen-activated protein kinase 1 IC50 = 140.0 nM 6.85 Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as d... 28376306
Serine/threonine-protein kinase TAO1 Kd = 230.0 nM 6.64 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Hepatocyte growth factor receptor Kd = 378.0 nM 6.42 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
AP2-associated protein kinase 1 Kd = 401.0 nM 6.4 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Uncharacterized protein FLJ45252 Kd = 466.0 nM 6.33 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878

Literature References

PubMed DOI Target Context # Activities
27227380 10.1021/acs.jmedchem.6b00389 ADMET 27
27227380 10.1021/acs.jmedchem.6b00389 Unchecked 9
32927028 10.1016/j.bmcl.2020.127551 Mitogen-activated protein kinase 6 8
31710489 10.1021/acs.jmedchem.9b01295 Mitogen-activated protein kinase 1 8
29191878 10.1126/science.aan4368 Unchecked 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
27227380 10.1021/acs.jmedchem.6b00389 Mus musculus 4
27227380 10.1021/acs.jmedchem.6b00389 HCT-116 3
31937753 10.1038/s41467-019-14083-4 MDA-MB-231 3
28376306 10.1021/acs.jmedchem.7b00267 Mitogen-activated protein kinase 1 2
31710489 10.1021/acs.jmedchem.9b01295 Mitogen-activated protein kinase; ERK1/ERK2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
29191878 10.1126/science.aan4368 Actin-related protein 2 1
29191878 10.1126/science.aan4368 Activin receptor type-1B 1
29191878 10.1126/science.aan4368 Activin receptor type-1 1
29191878 10.1126/science.aan4368 Actin-related protein 3 1
31937753 10.1038/s41467-019-14083-4 BT-549 1
29191878 10.1126/science.aan4368 Acyl-CoA dehydrogenase family member 10 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL2 1

Data from ChEMBL 36 via Core Engine