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Compound Detail

CHEMBL2402737

IDASANUTLIN
🧪 Phase III
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🧪 Phase III
COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402737
Name IDASANUTLIN
Phase Phase III
Structure Type MOL
InChI Key TVTXCJFHQKSQQM-LJQIRTBHSA-N

Known Names

Idasanutlin Idasanutlina Idasanutline RG-7388 RG7388 RO-5503781 RO5503781
7
Targets
14
Activities
2
Assay Types
14
PK Parameters
20
Publications
7
Known Names
11
Indications
1
Mechanisms

Molecular Properties

616.5
MW (Da)
6.94
ALogP
5
HBA
3
HBD
111.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Chemical Probe
USAN Year 2015

Extended Properties

Molecular Formula C31H29Cl2F2N3O4
MW 616.49
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.74

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Tumour suppressor p53/oncoprotein Mdm2 inhibitor INHIBITOR Tumour suppressor p53/oncoprotein Mdm2 ✓ ✓

Indications

Leukemia, Myeloid, Acute Neoplasms Polycythemia Vera Breast Neoplasms Colorectal Neoplasms Glioblastoma Lymphoma, Follicular Lymphoma, Large B-Cell, Diffuse Lymphoma, Non-Hodgkin Multiple Myeloma Thrombocythemia, Essential

Activity Summary

IC50 12 meas. best 8.22
Kd 2 meas. best 9.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 Kd 9.82 8.915 0.1 2
Tumour suppressor p53/oncoprotein Mdm2
CHEMBL1907611
 IC50 8.22 8.09 6.0 3
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 IC50 8.22 8.22 6.0 2
SJSA-1
CHEMBL2366298
 IC50 8.0 7.5667 10.0 3
HCT-116
CHEMBL394
 IC50 8.0 8.0 10.0 1
RKO
CHEMBL614879
 IC50 7.16 7.16 70.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.04 5.04 9100.0 1
SW480
CHEMBL612544
 IC50 4.88 4.88 13300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 29000.0 ng.hr.mL-1 Mus musculus
AUC 23000.0 ng.hr.mL-1 Mus musculus
AUC 1.3 ug.hr/mL/mg/kg Mus musculus
AUC 1.3 ug.hr/mL/mg/kg Mus musculus
CL 10.3 mL.min-1.kg-1 Mus musculus
CL 4.3 mL.min-1.kg-1 Homo sapiens
CL 4.3 mL.min-1.kg-1 Homo sapiens
CL 10.3 mL.min-1.kg-1 Mus musculus
Cmax 16058.65 nM Mus musculus
Cmax 16058.65 nM Mus musculus
F 80.0 % Mus musculus
F 80.0 % Mus musculus
T1/2 1.6 hr Mus musculus
T1/2 1.6 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase Mdm2 Kd = 0.15 nM 9.82 Binding affinity to human MDM2 by by Surface Plasmon Resonace (SPR) spectroscopy... 24456472
E3 ubiquitin-protein ligase Mdm2 IC50 = 6.0 nM 8.22 Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of i... 23808545
E3 ubiquitin-protein ligase Mdm2 IC50 = 6.0 nM 8.22 Inhibition of MDM2 (unknown origin) 31128449
Tumour suppressor p53/oncoprotein Mdm2 IC50 = 6.0 nM 8.22 Antagonist activity at MDM2/ P53 (unknown origin) interaction 33423841
Tumour suppressor p53/oncoprotein Mdm2 IC50 = 9.0 nM 8.05 Inhibition of p53-MDM2 (unknown origin) interaction using 0.02% BSA buffer after... 24997575
E3 ubiquitin-protein ligase Mdm2 Kd = 9.8 nM 8.01 Binding affinity to HDM2 (unknown origin) 34714078
HCT-116 IC50 = 10.0 nM 8.0 Cytotoxicity against human HCT116 cells expressing wild type p53 assessed as gro... 23808545
SJSA-1 IC50 = 10.0 nM 8.0 Cytotoxicity against human SJSA1 cells expressing wild type p53 assessed as grow... 23808545
Tumour suppressor p53/oncoprotein Mdm2 IC50 = 10.0 nM 8.0 Inhibition of p53-MDM2 (unknown origin) interaction using 0.2% BSA buffer after ... 24997575
SJSA-1 IC50 = 45.0 nM 7.35 Antiproliferative activity against human SJSA1 cells assessed as inhibition of E... 24456472
SJSA-1 IC50 = 45.0 nM 7.35 Cytotoxicity against human SJSA1 cells assessed as growth inhibition after 16 hr... 24601644
RKO IC50 = 70.0 nM 7.16 Cytotoxicity against human RKO cells expressing wild type p53 assessed as growth... 23808545
MDA-MB-435 IC50 = 9100.0 nM 5.04 Cytotoxicity against human MDA-MB-435 cells expressing p53 mutant assessed as gr... 23808545
SW480 IC50 = 13300.0 nM 4.88 Cytotoxicity against human SW480 cells expressing p53 mutant assessed as growth ... 23808545

Literature References

PubMed DOI Target Context # Activities
28482147 10.1021/acs.jmedchem.7b00104 E3 ubiquitin-protein ligase Mdm2 9
23808545 10.1021/jm400487c Mus musculus 7
23808545 10.1021/jm400487c SJSA-1 6
24997575 10.1016/j.bmc.2014.05.072 Mus musculus 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
38229760 10.1021/acsmedchemlett.3c00449 Histone deacetylase 1 2
28482147 10.1021/acs.jmedchem.7b00104 U2OS 2
38229760 10.1021/acsmedchemlett.3c00449 Histone deacetylase 2 2
24997575 10.1016/j.bmc.2014.05.072 Tumour suppressor p53/oncoprotein Mdm2 2
38229760 10.1021/acsmedchemlett.3c00449 Histone deacetylase 3 2
23808545 10.1021/jm400487c E3 ubiquitin-protein ligase Mdm2 2
24601644 10.1021/jm401911v SJSA-1 1
38085607 10.1021/acs.jmedchem.3c01736 OCI-Ly3 1
24456472 10.1021/jm401753e E3 ubiquitin-protein ligase Mdm2 1
23808545 10.1021/jm400487c RKO 1
23808545 10.1021/jm400487c SW480 1
23808545 10.1021/jm400487c MDA-MB-435 1

Data from ChEMBL 36 via Core Engine