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

CHEMBL5199076

LUNRESERTIB
🧪 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
Cc1cc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199076
Name LUNRESERTIB
Phase Phase II
Structure Type MOL
InChI Key ARBRHWRTXPWZGN-UHFFFAOYSA-N

Known Names

Lunresertib Rp 6306 Rp-6306 RP6306
8
Targets
12
Activities
2
Assay Types
28
PK Parameters
19
Publications
4
Known Names
3
Indications

Molecular Properties

324.4
MW (Da)
2.65
ALogP
5
HBA
3
HBD
107.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -sertib
USAN Year 2023

Extended Properties

Molecular Formula C18H20N4O2
MW 324.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.69

Indications

Breast Neoplasms Neoplasms Neoplasms

Activity Summary

IC50 11 meas. best 8.82
EC50 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 9.7 9.7 0.2 1
Myelin transcription factor 1
CHEMBL2331044
 IC50 8.82 8.82 1.5 1
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 IC50 8.7 8.21 2.0 3
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.28 7.28 52.0 1
HCC1569
CHEMBL1075456
 IC50 7.22 7.02 60.0 2
Wee1-like protein kinase
CHEMBL5491
 IC50 6.98 6.415 104.0 2
CREB-binding protein
CHEMBL5747
 IC50 6.52 6.52 300.0 1
ZR-75-1
CHEMBL614393
 IC50 4.85 4.85 14020.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 539.3 ng.hr.mL-1 Mus musculus
AUC 1723.0 ng.hr.mL-1 Rattus norvegicus
CL 198.0 mL.min-1.kg-1 Rattus norvegicus
CL 30.4 mL.min-1.kg-1 Mus musculus
CL 24.4 mL.min-1.kg-1 Rattus norvegicus
CL 13.1 mL.min-1.kg-1 Canis lupus familiaris
CL 23.8 mL.min-1.kg-1 Macaca fascicularis
CL 79.4 mL.min-1.kg-1 Mus musculus
CL 40.9 mL.min-1.kg-1 Rattus norvegicus
CL 19.9 mL.min-1.kg-1 Canis lupus familiaris
CL 85.7 mL.min-1.kg-1 Mus musculus
CL 37.6 mL.min-1.kg-1 Rattus norvegicus
Cmax 1575.31 nM Mus musculus
Cmax 4195.7 nM Rattus norvegicus
F 48.0 % Rattus norvegicus
F 37.0 % Mus musculus
F 75.0 % Canis lupus familiaris
F 29.0 % Macaca fascicularis
F 55.8 % Mus musculus
F 78.0 % Rattus norvegicus
Fu 0.233 - Homo sapiens
Fu 0.106 - Mus musculus
Fu 0.089 - Rattus norvegicus
Fu 0.116 - Canis lupus familiaris
Tmax 0.4 hr Mus musculus
Tmax 0.25 hr Rattus norvegicus
Vd 2.3 L.kg-1 Mus musculus
Vd 1.4 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 0.2 nM 9.7 In vivo inhibition of PKMYT1 in SCID/Beige mouse xenografted with human OVCAR-3 ... 35880755
Myelin transcription factor 1 IC50 = 1.5 nM 8.82 Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer... 38146659
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 2.0 nM 8.7 Inhibition of full length Nano-luc fused PKMYT1 in human HEK-293T cells incubate... 35880755
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 8.4 nM 8.08 Inhibition of recombinant human GST-tagged PKMYT1 (75 to 362 residues) expressed... 39163619
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 14.0 nM 7.85 Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplif... 35880755
Cyclin-dependent kinase 1 IC50 = 52.0 nM 7.28 Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incub... 38146659
HCC1569 IC50 = 60.0 nM 7.22 Antiproliferative activity against human HCC1569 cells incubated for 48 to 96 hr... 39163619
Wee1-like protein kinase IC50 = 104.0 nM 6.98 Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins ... 38146659
HCC1569 IC50 = 150.0 nM 6.82 Antiproliferative activity against human HCC1569 cells assessed as inhibition of... 38146659
CREB-binding protein IC50 = 300.0 nM 6.52 Inhibition of CREBBP (unknown origin) by TR-FRET assay 38628791
Wee1-like protein kinase IC50 = 1400.0 nM 5.85 Inhibition of recombinant full-length human GST-tagged Wee1 expressed in insect ... 39163619
ZR-75-1 IC50 = 14020.0 nM 4.85 Antiproliferative activity against human ZR-75-1 cells incubated for 48 to 96 hr... 39163619

Literature References

PubMed DOI Target Context # Activities
35880755 10.1021/acs.jmedchem.2c00552 ADMET 32
38146659 10.1021/acs.jmedchem.3c01476 ADMET 24
35880755 10.1021/acs.jmedchem.2c00552 OVCAR-3 15
35880755 10.1021/acs.jmedchem.2c00552 Unchecked 11
39163619 10.1021/acs.jmedchem.4c01458 Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase 4
35880755 10.1021/acs.jmedchem.2c00552 Cytochrome P450 3A4 3
35880755 10.1021/acs.jmedchem.2c00552 Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase 2
38146659 10.1021/acs.jmedchem.3c01476 HCC1569 2
38146659 10.1021/acs.jmedchem.3c01476 Myelin transcription factor 1 1
39163619 10.1021/acs.jmedchem.4c01458 Wee1-like protein kinase 1
39163619 10.1021/acs.jmedchem.4c01458 ZR-75-1 1
39163619 10.1021/acs.jmedchem.4c01458 HCC1569 1
38146659 10.1021/acs.jmedchem.3c01476 No relevant target 1
38146659 10.1021/acs.jmedchem.3c01476 Cyclin-dependent kinase 1 1
38146659 10.1021/acs.jmedchem.3c01476 Wee1-like protein kinase 1
35880755 10.1021/acs.jmedchem.2c00552 Cytochrome P450 2D6 1
38628791 10.1021/acsmedchemlett.4c00093 CREB-binding protein 1
35880755 10.1021/acs.jmedchem.2c00552 Voltage-gated inwardly rectifying potassium channel KCNH2 1
35880755 10.1021/acs.jmedchem.2c00552 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine