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Compound Detail

CHEMBL5420414

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CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5420414
Phase Preclinical
Structure Type MOL
InChI Key GUOVHJVNYPRNQS-SHUILBLCSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

560.7
MW (Da)
3.90
ALogP
5
HBA
3
HBD
99.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H44N4O4
MW 560.74
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -0.30

Activity Summary

IC50 9 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SU-DHL-6
CHEMBL4296496
 IC50 6.77 6.77 170.0 1
MOLM-13
CHEMBL3706572
 IC50 6.38 6.38 420.0 1
HEL
CHEMBL613888
 IC50 6.35 6.35 450.0 1
K562
CHEMBL385
 IC50 5.77 5.77 1710.0 1
DB
CHEMBL2366331
 IC50 5.66 5.66 2210.0 1
NCI-H929
CHEMBL4296391
 IC50 5.63 5.63 2340.0 1
RPMI-8226
CHEMBL614882
 IC50 5.55 5.55 2790.0 1
SUD4
CHEMBL613711
 IC50 5.46 5.46 3440.0 1
JJN-3
CHEMBL4296444
 IC50 5.33 5.33 4730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SU-DHL-6 IC50 = 170.0 nM 6.77 Cytotoxicity against human SU-DHL-6 cells assessed as reduction in cell viabilit... 36996313
MOLM-13 IC50 = 420.0 nM 6.38 Cytotoxicity against human MOLM-13 cells assessed as reduction in cell viability... 36996313
HEL IC50 = 450.0 nM 6.35 Cytotoxicity against human HEL cells assessed as reduction in cell viability mea... 36996313
K562 IC50 = 1710.0 nM 5.77 Cytotoxicity against human K562 cells assessed as reduction in cell viability me... 36996313
DB IC50 = 2210.0 nM 5.66 Cytotoxicity against human DB cells assessed as reduction in cell viability meas... 36996313
NCI-H929 IC50 = 2340.0 nM 5.63 Cytotoxicity against human NCI-H929 cells assessed as reduction in cell viabilit... 36996313
RPMI-8226 IC50 = 2790.0 nM 5.55 Cytotoxicity against human RPMI-8226 cells assessed as reduction in cell viabili... 36996313
SUD4 IC50 = 3440.0 nM 5.46 Cytotoxicity against human SU-DHL-4 cells assessed as reduction in cell viabilit... 36996313
JJN-3 IC50 = 4730.0 nM 5.33 Cytotoxicity against human JJN-3 cells assessed as reduction in cell viability m... 36996313

Literature References

PubMed DOI Target Context # Activities
36996313 10.1021/acs.jmedchem.2c01817 Baculoviral IAP repeat-containing protein 2 3
36996313 10.1021/acs.jmedchem.2c01817 E3 ubiquitin-protein ligase XIAP 2
36996313 10.1021/acs.jmedchem.2c01817 Baculoviral IAP repeat-containing protein 3 2
36996313 10.1021/acs.jmedchem.2c01817 Protein cereblon/Aiolos 1
36996313 10.1021/acs.jmedchem.2c01817 Protein cereblon 1
36996313 10.1021/acs.jmedchem.2c01817 von Hippel-Lindau disease tumor suppressor 1
36996313 10.1021/acs.jmedchem.2c01817 RPMI-8226 1
36996313 10.1021/acs.jmedchem.2c01817 JJN-3 1
36996313 10.1021/acs.jmedchem.2c01817 NCI-H929 1
36996313 10.1021/acs.jmedchem.2c01817 HEL 1
36996313 10.1021/acs.jmedchem.2c01817 K562 1
36996313 10.1021/acs.jmedchem.2c01817 MOLM-13 1
36996313 10.1021/acs.jmedchem.2c01817 SUD4 1
36996313 10.1021/acs.jmedchem.2c01817 DB 1
36996313 10.1021/acs.jmedchem.2c01817 SU-DHL-6 1

Data from ChEMBL 36 via Core Engine