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Compound Detail

CHEMBL3039517

RABUSERTIB
🧪 Phase II
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🧪 Phase II
Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3039517
Name RABUSERTIB
Phase Phase II
Structure Type MOL
InChI Key SYYBDNPGDKKJDU-ZDUSSCGKSA-N

Known Names

IC-83 Ly-2603618 LY2603618 Rabusertib
9
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
4
Known Names
4
Indications
1
Mechanisms

Molecular Properties

436.3
MW (Da)
2.87
ALogP
6
HBA
3
HBD
97.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -sertib
USAN Year 2012

Extended Properties

Molecular Formula C18H22BrN5O3
MW 436.31
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.18

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Serine/threonine-protein kinase Chk1 inhibitor INHIBITOR Serine/threonine-protein kinase Chk1 ✓ ✓

Indications

Carcinoma, Non-Small-Cell Lung Neoplasms Neoplasms Pancreatic Neoplasms

Activity Summary

IC50 8 meas. best 7.98
Kd 2 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.98 7.98 10.4 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
 Kd 7.37 7.37 43.0 1
Unchecked
CHEMBL612545
 IC50 6.59 6.59 254.0 1
Z-138
CHEMBL4483276
 IC50 6.43 6.43 368.0 1
Ramos
CHEMBL614629
 IC50 6.27 6.27 539.0 1
MV4-11
CHEMBL613835
 IC50 6.06 6.06 869.0 1
JeKo-1
CHEMBL4296445
 IC50 6.04 6.04 920.0 1
Ferrochelatase, mitochondrial
CHEMBL3879831
 Kd 5.42 5.42 3824.0 1
RPMI-8226
CHEMBL614882
 IC50 5.36 5.36 4381.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.55 4.55 28100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 10.4 nM 7.98 Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues)... 30986571
Serine/threonine-protein kinase Chk1 Kd = 43.0 nM 7.37 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Unchecked IC50 = 254.0 nM 6.59 Inhibition of human Mino cells incubated for 72 hrs by cellTiter 96 aqueous one ... 30986571
Z-138 IC50 = 368.0 nM 6.43 Inhibition of human Z138 cells incubated for 72 hrs by cellTiter 96 aqueous one ... 30986571
Ramos IC50 = 539.0 nM 6.27 Inhibition of human Ramos cells incubated for 72 hrs by cellTiter 96 aqueous one... 30986571
MV4-11 IC50 = 869.0 nM 6.06 Inhibition of human MV411 cells incubated for 72 hrs by cellTiter 96 aqueous one... 30986571
JeKo-1 IC50 = 920.0 nM 6.04 Inhibition of human JeKo1 cells incubated for 72 hrs by cellTiter 96 aqueous one... 30986571
Ferrochelatase, mitochondrial Kd = 3824.0 nM 5.42 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
RPMI-8226 IC50 = 4381.0 nM 5.36 Inhibition of human RPMI8226 cells incubated for 72 hrs by cellTiter 96 aqueous ... 30986571
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 28100.0 nM 4.55 Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by au... 30986571

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 6
29191878 10.1126/science.aan4368 Unchecked 4
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
29191878 10.1126/science.aan4368 Actin-related protein 2 1
29191878 10.1126/science.aan4368 Beta-adrenergic receptor kinase 1 1
29191878 10.1126/science.aan4368 Adenosine kinase 1
29191878 10.1126/science.aan4368 AarF domain-containing protein kinase 1 1
29191878 10.1126/science.aan4368 Activin receptor type-2B 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
29191878 10.1126/science.aan4368 Peroxisomal acyl-coenzyme A oxidase 3 1
29191878 10.1126/science.aan4368 Peroxisomal acyl-coenzyme A oxidase 1 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
29191878 10.1126/science.aan4368 Acyl-CoA dehydrogenase family member 11 1
29191878 10.1126/science.aan4368 Acyl-CoA dehydrogenase family member 10 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL2 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine