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Compound Detail

CHEMBL2381408

SAR-405838
Phase I
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Phase I
CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381408
Name SAR-405838
Phase Phase I
Structure Type MOL
InChI Key IDKAKZRYYDCJDU-HBMMIIHUSA-N

Known Names

MI-77301 Sar 405838 Sar-405838 Sar405838
9
Targets
24
Activities
3
Assay Types
6
PK Parameters
20
Publications
4
Known Names
1
Indications

Molecular Properties

562.5
MW (Da)
5.30
ALogP
4
HBA
4
HBD
90.5
PSA (Ų)
0.41
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Chemical Probe

Extended Properties

Molecular Formula C29H34Cl2FN3O3
MW 562.51
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.27

Indications

Neoplasms

Activity Summary

Ki 14 meas. best 9.06
IC50 9 meas. best 7.0
Kd 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 Ki 9.06 8.9482 0.9 11
Tumour suppressor p53/oncoprotein Mdm2
CHEMBL1907611
 Ki 8.89 8.89 1.3 1
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 Kd 8.57 8.57 2.7 1
SJSA-1
CHEMBL2366298
 IC50 7.0 6.78 100.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 7.0 100.0 2
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 IC50 7.0 7.0 100.0 1
LNCaP
CHEMBL612518
 IC50 7.0 7.0 100.0 1
MOLM-13
CHEMBL3706572
 IC50 6.94 6.94 115.0 1
HCT-116
CHEMBL394
 IC50 6.64 6.64 227.0 1
Protein Mdm4
CHEMBL1255126
 Ki 4.43 4.43 36775.0 1
Tumour suppressor protein p53/Mdm4
CHEMBL2221344
 Ki 4.43 4.43 36775.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4630.0 ng.hr.mL-1 Rattus norvegicus
AUC 17230.0 ng.hr.mL-1 Rattus norvegicus
CL 17.17 mL.min-1.kg-1 Rattus norvegicus
Cmax 8083.41 nM Rattus norvegicus
F 74.9 % Rattus norvegicus
T1/2 1.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase Mdm2 Ki = 0.88 nM 9.06 Inhibition of human MDM2 by competitive binding assay 38581730
E3 ubiquitin-protein ligase Mdm2 Ki = 0.88 nM 9.06 Binding affinity to human MDM2 assessed as inhibition constant 38194777
E3 ubiquitin-protein ligase Mdm2 Ki = 0.88 nM 9.06 Binding affinity to recombinant human His6-tagged HDM2 (1 to 118 residues) asses... 34714078
E3 ubiquitin-protein ligase Mdm2 Ki = 0.88 nM 9.06 Inhibition of FAM tagged p53-based peptide binding to recombinant human His-tagg... 32805118
E3 ubiquitin-protein ligase Mdm2 Ki = 0.88 nM 9.06 Binding affinity to MDM2 (unknown origin) 31128449
E3 ubiquitin-protein ligase Mdm2 Ki = 0.88 nM 9.06 Binding affinity to MDM2 (unknown origin) 25396320
E3 ubiquitin-protein ligase Mdm2 Ki = 0.88 nM 9.06 Inhibition of PMDM6-F binding to recombinant human His-tagged MDM2 (1 to 118 res... 28027532
E3 ubiquitin-protein ligase Mdm2 Ki = 0.88 nM 9.06 Inhibition of FAM-tagged p53-based fluorescent probe binding to human His-tagged... 30199707
E3 ubiquitin-protein ligase Mdm2 Ki = 0.88 nM 9.06 Inhibition of MDM2 (unknown origin) 30253242
Tumour suppressor p53/oncoprotein Mdm2 Ki = 1.3 nM 8.89 Inhibition of MDM2/p53 (unknown origin) interaction by fluorescence polarization... 38581730
E3 ubiquitin-protein ligase Mdm2 Ki = 1.3 nM 8.89 Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expresse... 38062557
E3 ubiquitin-protein ligase Mdm2 Kd = 2.7 nM 8.57 Binding affinity to human MDM2 by by Surface Plasmon Resonace (SPR) spectroscopy... 24456472
E3 ubiquitin-protein ligase Mdm2 Ki = 10.0 nM 8.0 Binding affinity to human MDM2 23541651
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against human RS4:11 cells 25396320
E3 ubiquitin-protein ligase Mdm2 IC50 = 100.0 nM 7.0 Inhibition of MDM2 (unknown origin) by cell-based assay 32805118
SJSA-1 IC50 = 100.0 nM 7.0 Cytotoxicity against human SJSA1 cells 25396320
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against human HCT116 cells 25396320
LNCaP IC50 = 100.0 nM 7.0 Cytotoxicity against human LNCAP cells 25396320
MOLM-13 IC50 = 115.0 nM 6.94 Antiproliferative activity against human MOLM-13 cells incubated for 2 days by C... 38581730
SJSA-1 IC50 = 214.0 nM 6.67 Cytotoxicity against human SJSA1 cells assessed as growth inhibition after 16 hr... 24601644

Literature References

PubMed DOI Target Context # Activities
28339198 10.1021/acs.jmedchem.6b01665 Rattus norvegicus 7
28339198 10.1021/acs.jmedchem.6b01665 Mus musculus 6
28339198 10.1021/acs.jmedchem.6b01665 No relevant target 3
29691156 10.1016/j.bmc.2018.04.036 HCT-116 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
32805118 10.1021/acs.jmedchem.0c00829 E3 ubiquitin-protein ligase Mdm2 2
25396320 10.1021/jm501092z SJSA-1 2
25396320 10.1021/jm501092z LNCaP 2
25396320 10.1021/jm501092z NON-PROTEIN TARGET 2
28339198 10.1021/acs.jmedchem.6b01665 SJSA-1 2
38581730 10.1016/j.ejmech.2024.116366 MOLM-13 1
23541651 10.1016/j.bmcl.2013.03.034 E3 ubiquitin-protein ligase Mdm2 1
31128449 10.1016/j.ejmech.2019.05.046 E3 ubiquitin-protein ligase Mdm2 1
30253242 10.1016/j.ejmech.2018.09.044 E3 ubiquitin-protein ligase Mdm2 1
30199707 10.1016/j.ejmech.2018.08.099 E3 ubiquitin-protein ligase Mdm2 1
29691156 10.1016/j.bmc.2018.04.036 Cellular tumor antigen p53 1
28027532 10.1016/j.ejmech.2016.12.021 E3 ubiquitin-protein ligase Mdm2 1
25396320 10.1021/jm501092z E3 ubiquitin-protein ligase Mdm2 1
24601644 10.1021/jm401911v SJSA-1 1
24456472 10.1021/jm401753e SJSA-1 1

Data from ChEMBL 36 via Core Engine