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Compound Detail

CHEMBL5198325

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CC1(C)CCC2(CC1)N[C@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198325
Phase Preclinical
Structure Type MOL
InChI Key RYAYYVTWKAOAJF-NHBWGSIBSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

618.5
MW (Da)
3.96
ALogP
6
HBA
4
HBD
135.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34Cl2FN5O4
MW 618.54
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 0.13

Activity Summary

IC50 5 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 IC50 7.75 7.75 17.7 1
SK-N-SH
CHEMBL614924
 IC50 7.66 7.66 21.9 1
IMR-5
CHEMBL2366209
 IC50 7.59 7.59 25.7 1
Unchecked
CHEMBL612545
 IC50 7.36 7.36 44.1 1
IMR-32
CHEMBL614585
 IC50 7.25 7.25 56.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y IC50 = 17.7 nM 7.75 Antiproliferative activity against human SH-SY5Y cells harboring wildtype TP53 a... 35429910
SK-N-SH IC50 = 21.9 nM 7.66 Antiproliferative activity against human SK-N-SH cells harboring wildtype TP53 a... 35429910
IMR-5 IC50 = 25.7 nM 7.59 Antiproliferative activity against human IMR-5 cells harboring wildtype TP53 ass... 35429910
Unchecked IC50 = 44.1 nM 7.36 Antiproliferative activity against human LA-N-5 cells harboring wildtype TP53 as... 35429910
IMR-32 IC50 = 56.23 nM 7.25 Antiproliferative activity against human IMR-32 cells harboring wildtype TP53 as... 35429910

Literature References

PubMed DOI Target Context # Activities
35429910 10.1016/j.ejmech.2022.114334 Unchecked 2
35429910 10.1016/j.ejmech.2022.114334 IMR-5 1
35429910 10.1016/j.ejmech.2022.114334 IMR-32 1
35429910 10.1016/j.ejmech.2022.114334 SH-SY5Y 1
35429910 10.1016/j.ejmech.2022.114334 SK-N-SH 1

Data from ChEMBL 36 via Core Engine