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Compound Detail

CHEMBL457092

BESTATIN METHYL ESTER
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COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL457092
Name BESTATIN METHYL ESTER
Phase Preclinical
Structure Type MOL
InChI Key WGNKTWBIPBOGLO-ILXRZTDVSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
0.62
ALogP
5
HBA
3
HBD
101.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H26N2O4
MW 322.41
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.30

Activity Summary

IC50 5 meas. best 6.16
Ki 1 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.86 6.86 138.0 1
Baculoviral IAP repeat-containing protein 3
CHEMBL5335
 IC50 6.16 6.16 690.0 1
Baculoviral IAP repeat-containing protein 2
CHEMBL5462
 IC50 6.16 6.16 690.0 1
MV4-11
CHEMBL613835
 IC50 5.41 5.41 3900.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.69 4.69 20500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 138.0 nM 6.86 Inhibition of recombinant Plasmodium falciparum A-M17 assessed as inhibition con... 33534577
Baculoviral IAP repeat-containing protein 2 IC50 = 690.0 nM 6.16 Promotion of flag-tagged cIAP1 degradation in human HT1080 cells assessed as dec... 18313309
Baculoviral IAP repeat-containing protein 3 IC50 = 690.0 nM 6.16 Degradation promoting activity of FLAG tagged cIAP1 expressed in human HT1080 ce... 18448338
MV4-11 IC50 = 3900.0 nM 5.41 Cytotoxicity against human MV4-11 cells assessed as reduction in cell viability ... 36724486
Plasmodium falciparum IC50 = 20500.0 nM 4.69 Antimalarial activity against Plasmodium falciparum D10 incubated for 48 hrs by ... 33534577

Literature References

PubMed DOI Target Context # Activities
18313309 10.1016/j.bmc.2008.02.024 HT-1080 5
21515062 10.1016/j.bmc.2011.03.057 HT-1080 4
27666635 10.1016/j.bmcl.2016.09.041 Bcr/Abl fusion protein 3
36724486 10.1021/acs.jmedchem.2c01535 MV4-11 3
18313309 10.1016/j.bmc.2008.02.024 Baculoviral IAP repeat-containing protein 2 2
18448338 10.1016/j.bmcl.2008.04.031 Baculoviral IAP repeat-containing protein 3 2
21515062 10.1016/j.bmc.2011.03.057 IMR-32 2
22658364 10.1016/j.bmcl.2012.04.134 HT-1080 1
21515062 10.1016/j.bmc.2011.03.057 Baculoviral IAP repeat-containing protein 2 1
21515062 10.1016/j.bmc.2011.03.057 Complex of retinoic acid binding (CRABPII) and inhibitor of apoptosis (cIAP1) proteins 1
27666635 10.1016/j.bmcl.2016.09.041 NON-PROTEIN TARGET 1
28594553 10.1021/acs.jmedchem.7b00168 Androgen receptor/Baculoviral IAP repeat-containing protein 2 1
33534577 10.1021/acs.jmedchem.0c01721 Unchecked 1
33534577 10.1021/acs.jmedchem.0c01721 Plasmodium falciparum 1
36724486 10.1021/acs.jmedchem.2c01535 Xaa-Pro dipeptidase 1
36724486 10.1021/acs.jmedchem.2c01535 Xaa-Pro aminopeptidase 1 1

Data from ChEMBL 36 via Core Engine