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Compound Detail

CHEMBL2386346

RO-5045337
Phase I
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Phase I
CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386346
Name RO-5045337
Phase Phase I
Structure Type MOL
InChI Key QBGKPEROWUKSBK-QPPIDDCLSA-N

Known Names

Mdm2 antagonist ro5045337 R 7112 RG-7112 RG7112 Ro-5045337 RO5045337
7
Targets
14
Activities
2
Assay Types
10
PK Parameters
20
Publications
6
Known Names
3
Indications

Molecular Properties

727.8
MW (Da)
7.75
ALogP
6
HBA
0
HBD
82.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Chemical Probe

Extended Properties

Molecular Formula C38H48Cl2N4O4S
MW 727.80
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -0.77

Indications

Hematologic Neoplasms Neoplasms Sarcoma

Activity Summary

IC50 11 meas. best 7.75
Kd 3 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 Kd 8.54 8.255 2.9 2
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 IC50 7.75 7.75 18.0 4
Unchecked
CHEMBL612545
 Kd 6.66 6.66 220.0 1
SJSA-1
CHEMBL2366298
 IC50 6.52 6.3333 300.0 3
RKO
CHEMBL614879
 IC50 6.4 6.4 400.0 1
HCT-116
CHEMBL394
 IC50 6.3 6.3 500.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.0 5.0 9900.0 1
SW480
CHEMBL612544
 IC50 4.78 4.78 16600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 251200.0 ng.hr.mL-1 Mus musculus
AUC 380000.0 ng.hr.mL-1 Mus musculus
AUC 200000.0 ng.hr.mL-1 Mus musculus
AUC 5.0 ug.hr/mL/mg/kg Mus musculus
CL 8.6 mL.min-1.kg-1 Mus musculus
CL 5.8 mL.min-1.kg-1 Homo sapiens
Cmax 21297.06 nM Mus musculus
Cmax 21297.06 nM Mus musculus
T1/2 8.8 hr Mus musculus
T1/2 2.7 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 = 2.9 nM 8.54 Binding affinity to human MDM2 by by Surface Plasmon Resonace (SPR) spectroscopy... 24456472
E3 ubiquitin-protein ligase Mdm2 Kd = 10.7 nM 7.97 Binding affinity to recombinant human GST-tagged HDM2 34714078
E3 ubiquitin-protein ligase Mdm2 IC50 = 18.0 nM 7.75 Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protei... 24900694
E3 ubiquitin-protein ligase Mdm2 IC50 = 18.0 nM 7.75 Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of i... 23808545
E3 ubiquitin-protein ligase Mdm2 IC50 = 18.0 nM 7.75 Inhibition of MDM2 (unknown origin) by HTRF assay 32142281
E3 ubiquitin-protein ligase Mdm2 IC50 = 18.0 nM 7.75 Inhibition of MDM2 (unknown origin) 35420431
Unchecked Kd = 220.0 nM 6.66 Inhibition of Humanized-Xenopus MDM2 (13-119 amino acids) interaction with p53 b... 24900726
SJSA-1 IC50 = 300.0 nM 6.52 Cytotoxicity against human SJSA1 cells expressing wild type p53 assessed as cell... 24900694
RKO IC50 = 400.0 nM 6.4 Cytotoxicity against human RKO cells expressing wild type p53 assessed as cell v... 24900694
HCT-116 IC50 = 500.0 nM 6.3 Cytotoxicity against human HCT116 cells expressing wild type p53 assessed as cel... 24900694
SJSA-1 IC50 = 581.0 nM 6.24 Antiproliferative activity against human SJSA1 cells assessed as inhibition of E... 24456472
SJSA-1 IC50 = 581.0 nM 6.24 Cytotoxicity against human SJSA1 cells assessed as growth inhibition after 16 hr... 24601644
MDA-MB-435 IC50 = 9900.0 nM 5.0 Cytotoxicity against human MDA-MB-435 cells expressing p53 mutant assessed as ce... 24900694
SW480 IC50 = 16600.0 nM 4.78 Cytotoxicity against human SW480 cells expressing p53 mutant assessed as cell vi... 24900694

Literature References

PubMed DOI Target Context # Activities
23808545 10.1021/jm400487c Mus musculus 6
24900694 10.1021/ml4000657 Mus musculus 3
24900694 10.1021/ml4000657 SJSA-1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
23808545 10.1021/jm400487c SJSA-1 2
24900726 10.1021/ml400062c Unchecked 2
- 10.6019/EOS300108 HepG2 1
24900694 10.1021/ml4000657 NON-PROTEIN TARGET 1
32142281 10.1021/acs.jmedchem.9b01451 E3 ubiquitin-protein ligase Mdm2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
24601644 10.1021/jm401911v SJSA-1 1
24456472 10.1021/jm401753e SJSA-1 1
24456472 10.1021/jm401753e E3 ubiquitin-protein ligase Mdm2 1
23808545 10.1021/jm400487c E3 ubiquitin-protein ligase Mdm2 1
23808545 10.1021/jm400487c Liver microsomes 1
24900694 10.1021/ml4000657 E3 ubiquitin-protein ligase Mdm2 1
24900694 10.1021/ml4000657 HCT-116 1
24900694 10.1021/ml4000657 RKO 1
24900694 10.1021/ml4000657 MDA-MB-435 1

Data from ChEMBL 36 via Core Engine