Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3544911

PREXASERTIB
🧪 Phase II
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
🧪 Phase II
COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3544911
Name PREXASERTIB
Phase Phase II
Structure Type MOL
InChI Key DOTGPNHGTYJDEP-UHFFFAOYSA-N

Known Names

Ly-2606368 LY2606368 Prexasertib
19
Targets
24
Activities
1
Assay Types
0
PK Parameters
20
Publications
3
Known Names
18
Indications
2
Mechanisms

Molecular Properties

365.4
MW (Da)
2.22
ALogP
8
HBA
3
HBD
134.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -sertib
USAN Year 2015

Extended Properties

Molecular Formula C18H19N7O2
MW 365.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.73

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Serine/threonine-protein kinase Chk1 inhibitor INHIBITOR Serine/threonine-protein kinase Chk1 ✓ ✓
Serine/threonine-protein kinase Chk2 inhibitor INHIBITOR Serine/threonine-protein kinase Chk2 ✓ ✓

Indications

Breast Neoplasms Neoplasms Neoplasms Ovarian Neoplasms Small Cell Lung Carcinoma Brain Neoplasms Carcinoma, Non-Small-Cell Lung Carcinoma, Squamous Cell Carcinoma, Squamous Cell Central Nervous System Neoplasms Colorectal Neoplasms Glioma Head and Neck Neoplasms Leukemia, Myeloid, Acute Leukemia, Myelomonocytic, Chronic Medulloblastoma Myelodysplastic Syndromes Neoplasm Metastasis

Activity Summary

IC50 24 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 9.27 9.26 0.5 2
OVCAR-5
CHEMBL614214
 IC50 8.52 8.52 3.0 1
Ramos
CHEMBL614629
 IC50 8.4 8.4 4.0 1
JeKo-1
CHEMBL4296445
 IC50 8.4 8.4 4.0 1
MV4-11
CHEMBL613835
 IC50 8.4 8.4 4.0 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
 IC50 8.1 7.8967 8.0 3
SK-OV-3
CHEMBL614925
 IC50 8.0 8.0 10.0 1
OVCAR-8
CHEMBL612555
 IC50 8.0 8.0 10.0 1
OVCAR-3
CHEMBL614213
 IC50 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 IC50 7.52 6.74 30.1 2
Z-138
CHEMBL4483276
 IC50 7.48 7.48 33.0 1
A2780
CHEMBL614004
 IC50 7.4 7.4 40.0 1
RPMI-8226
CHEMBL614882
 IC50 7.32 7.32 48.0 1
NUAK family SNF1-like kinase 1
CHEMBL5784
 IC50 7.19 7.19 64.0 1
AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1
CHEMBL2111345
 IC50 6.99 6.99 101.6 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
 IC50 6.42 6.42 382.2 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.41 6.41 386.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.48 5.09 3300.0 2
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 5.36 5.36 4409.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 0.54 nM 9.27 Inhibitory Activity Assay: IMAP TR-FRET Screening Express Kit (R8160) was obtain... -
Serine/threonine-protein kinase Chk1 IC50 = 0.56 nM 9.25 Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues)... 30986571
OVCAR-5 IC50 = 3.0 nM 8.52 Cytotoxicity against human OVCAR-5 cells assessed as reduction in cell viability... 28881656
Ramos IC50 = 4.0 nM 8.4 Inhibition of human Ramos cells incubated for 72 hrs by cellTiter 96 aqueous one... 30986571
JeKo-1 IC50 = 4.0 nM 8.4 Inhibition of human JeKo1 cells incubated for 72 hrs by cellTiter 96 aqueous one... 30986571
MV4-11 IC50 = 4.0 nM 8.4 Inhibition of human MV411 cells incubated for 72 hrs by cellTiter 96 aqueous one... 30986571
Serine/threonine-protein kinase Chk2 IC50 = 8.0 nM 8.1 Inhibition of CHK2 (unknown origin) 35051747
Serine/threonine-protein kinase Chk2 IC50 = 8.0 nM 8.1 Inhibition of CHK2 (unknown origin) 38547734
OVCAR-8 IC50 = 10.0 nM 8.0 Cytotoxicity against human OVCAR-8 cells assessed as reduction in cell viability... 28881656
SK-OV-3 IC50 = 10.0 nM 8.0 Cytotoxicity against human SK-OV-3 cells assessed as reduction in cell viability... 28881656
OVCAR-3 IC50 = 12.0 nM 7.92 Cytotoxicity against human OVCAR-3 cells assessed as reduction in cell viability... 28881656
Unchecked IC50 = 30.09 nM 7.52 Inhibition of AMPK alpha2beta1gamma1 (unknown origin) using biotin-labelled STK ... 30986571
Serine/threonine-protein kinase Chk2 IC50 = 32.57 nM 7.49 Inhibition of recombinant human N-terminal GST-tagged CHK2 (M1 to L543 residues)... 30986571
Z-138 IC50 = 33.0 nM 7.48 Inhibition of human Z138 cells incubated for 72 hrs by cellTiter 96 aqueous one ... 30986571
A2780 IC50 = 40.0 nM 7.4 Cytotoxicity against human A2780 cells assessed as reduction in cell viability a... 28881656
RPMI-8226 IC50 = 48.0 nM 7.32 Inhibition of human RPMI8226 cells incubated for 72 hrs by cellTiter 96 aqueous ... 30986571
NUAK family SNF1-like kinase 1 IC50 = 64.0 nM 7.19 Inhibition of NUAK1 (unknown origin) 33356242
AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 IC50 = 101.62 nM 6.99 Inhibition of AMPKalpha1beta1gamma1 (unknown origin) using biotin-labelled STK s... 30986571
Ribosomal protein S6 kinase beta-1 IC50 = 382.18 nM 6.42 Inhibition of p70S6K (unknown origin) using biotin-labelled STK substrate-1 as s... 30986571
Receptor-type tyrosine-protein kinase FLT3 IC50 = 385.98 nM 6.41 Inhibition of recombinant human C-terminal His-tagged FLT3 (M1 to N541 residues)... 30986571

Literature References

PubMed DOI Target Context # Activities
28881656 10.18632/oncotarget.17572 OVCAR-8 5
30986571 10.1016/j.ejmech.2019.03.062 Unchecked 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
28881656 10.18632/oncotarget.17572 OVCAR-3 3
28881656 10.18632/oncotarget.17572 OVCAR-5 3
28881656 10.18632/oncotarget.17572 SK-OV-3 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
28881656 10.18632/oncotarget.17572 A2780 2
28881656 10.18632/oncotarget.17572 Serine/threonine-protein kinase Chk1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
30986571 10.1016/j.ejmech.2019.03.062 AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 1
30986571 10.1016/j.ejmech.2019.03.062 Receptor-type tyrosine-protein kinase FLT3 1
30986571 10.1016/j.ejmech.2019.03.062 Cyclin-dependent kinase 1 1
30986571 10.1016/j.ejmech.2019.03.062 Serine/threonine-protein kinase pim-3 1
30986571 10.1016/j.ejmech.2019.03.062 Serine/threonine-protein kinase pim-1 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
30986571 10.1016/j.ejmech.2019.03.062 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30986571 10.1016/j.ejmech.2019.03.062 Z-138 1
30986571 10.1016/j.ejmech.2019.03.062 JeKo-1 1
30986571 10.1016/j.ejmech.2019.03.062 Ramos 1

Data from ChEMBL 36 via Core Engine