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Compound Detail

CHEMBL5560431

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COc1cc(C(=O)O)ccc1N1CN2[C@@H](CC(C)(C)C)[C@@]3(CNc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3)[C@@H]2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5560431
Phase Preclinical
Structure Type MOL
InChI Key SGPRGPKOFWSIJK-PJGOFDOSSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

594.5
MW (Da)
6.64
ALogP
5
HBA
2
HBD
82.1
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H33Cl2N3O4
MW 594.54
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.14

Activity Summary

IC50 7 meas. best 9.1
Ki 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumour suppressor p53/oncoprotein Mdm2
CHEMBL1907611
 Ki 9.4 9.4 0.4 1
MOLM-13
CHEMBL3706572
 IC50 9.1 9.1 0.8 1
HCT-116
CHEMBL394
 IC50 7.55 7.55 28.1 1
MSTO-211H
CHEMBL1075509
 IC50 7.13 7.13 73.4 1
A549
CHEMBL392
 IC50 6.74 6.74 184.0 1
SW480
CHEMBL612544
 IC50 5.23 5.23 5940.0 1
HEK293
CHEMBL614818
 IC50 5.01 5.01 9650.0 1
HeLa
CHEMBL399
 IC50 4.91 4.91 12350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumour suppressor p53/oncoprotein Mdm2 Ki = 0.4 nM 9.4 Inhibition of MDM2/p53 (unknown origin) interaction by fluorescence polarization... 38581730
MOLM-13 IC50 = 0.8 nM 9.1 Antiproliferative activity against human MOLM-13 cells incubated for 2 days by C... 38581730
HCT-116 IC50 = 28.1 nM 7.55 Antiproliferative activity against human HCT-116 cells incubated for 4 days by C... 38581730
MSTO-211H IC50 = 73.4 nM 7.13 Antiproliferative activity against human MSTO-211H cells incubated for 4 days by... 38581730
A549 IC50 = 184.0 nM 6.74 Antiproliferative activity against human A549 cells incubated for 4 days by CCK8... 38581730
SW480 IC50 = 5940.0 nM 5.23 Antiproliferative activity against human SW480 cells incubated for 4 days by CCK... 38581730
HEK293 IC50 = 9650.0 nM 5.01 Antiproliferative activity against HEK293 cells incubated for 4 days by CCK8 ass... 38581730
HeLa IC50 = 12350.0 nM 4.91 Antiproliferative activity against human HeLa cells incubated for 4 days by CCK8... 38581730

Literature References

PubMed DOI Target Context # Activities
38581730 10.1016/j.ejmech.2024.116366 MOLM-13 27
38581730 10.1016/j.ejmech.2024.116366 Cellular tumor antigen p53 19
38581730 10.1016/j.ejmech.2024.116366 ADMET 3
38581730 10.1016/j.ejmech.2024.116366 Tumour suppressor p53/oncoprotein Mdm2 1
38581730 10.1016/j.ejmech.2024.116366 Tumour suppressor protein p53/Mdm4 1
38581730 10.1016/j.ejmech.2024.116366 HCT-116 1
38581730 10.1016/j.ejmech.2024.116366 MSTO-211H 1
38581730 10.1016/j.ejmech.2024.116366 A549 1
38581730 10.1016/j.ejmech.2024.116366 HeLa 1
38581730 10.1016/j.ejmech.2024.116366 SW480 1
38581730 10.1016/j.ejmech.2024.116366 HEK293 1
38581730 10.1016/j.ejmech.2024.116366 Unchecked 1

Data from ChEMBL 36 via Core Engine