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Compound Detail

CHEMBL5558118

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CCC(C)(C)C[C@@H]1N2CN(c3ccc(C(=O)O)cc3OC)C(=O)[C@H]2[C@H](c2cccc(Cl)c2)[C@]12CNc1cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5558118
Phase Preclinical
Structure Type MOL
InChI Key AMPLQIYYZHYFNW-MKYOLNSUSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

608.6
MW (Da)
7.03
ALogP
5
HBA
2
HBD
82.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H35Cl2N3O4
MW 608.57
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.05

Activity Summary

IC50 7 meas. best 8.26
Ki 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumour suppressor p53/oncoprotein Mdm2
CHEMBL1907611
 Ki 9.0 9.0 1.0 1
MOLM-13
CHEMBL3706572
 IC50 8.26 8.26 5.5 1
HCT-116
CHEMBL394
 IC50 7.54 7.54 28.5 1
MSTO-211H
CHEMBL1075509
 IC50 7.17 7.17 68.4 1
A549
CHEMBL392
 IC50 6.99 6.99 102.0 1
Tumour suppressor protein p53/Mdm4
CHEMBL2221344
 Ki 5.95 5.95 1129.0 1
SW480
CHEMBL612544
 IC50 5.31 5.31 4920.0 1
HEK293
CHEMBL614818
 IC50 5.02 5.02 9530.0 1
HeLa
CHEMBL399
 IC50 4.93 4.93 11820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumour suppressor p53/oncoprotein Mdm2 Ki = 1.0 nM 9.0 Inhibition of MDM2/p53 (unknown origin) interaction by fluorescence polarization... 38581730
MOLM-13 IC50 = 5.5 nM 8.26 Antiproliferative activity against human MOLM-13 cells incubated for 2 days by C... 38581730
HCT-116 IC50 = 28.5 nM 7.54 Antiproliferative activity against human HCT-116 cells incubated for 4 days by C... 38581730
MSTO-211H IC50 = 68.4 nM 7.17 Antiproliferative activity against human MSTO-211H cells incubated for 4 days by... 38581730
A549 IC50 = 102.0 nM 6.99 Antiproliferative activity against human A549 cells incubated for 4 days by CCK8... 38581730
Tumour suppressor protein p53/Mdm4 Ki = 1129.0 nM 5.95 Inhibition of MDM4/p53 (unknown origin) interaction by fluorescence polarization... 38581730
SW480 IC50 = 4920.0 nM 5.31 Antiproliferative activity against human SW480 cells incubated for 4 days by CCK... 38581730
HEK293 IC50 = 9530.0 nM 5.02 Antiproliferative activity against HEK293 cells incubated for 4 days by CCK8 ass... 38581730
HeLa IC50 = 11820.0 nM 4.93 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 Cellular tumor antigen p53 7
38581730 10.1016/j.ejmech.2024.116366 MOLM-13 3
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