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Compound Detail

CHEMBL5557336

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CC12CC3CC(C)(C1)CC(CNC(=O)CCC(=O)NCCOc1ccc(-c4ccc(CC(=O)NCc5ccccc5)nc4)cc1)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557336
Phase Preclinical
Structure Type MOL
InChI Key AFIAFCWVLRYOOF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

636.8
MW (Da)
6.00
ALogP
5
HBA
3
HBD
109.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H48N4O4
MW 636.84
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness -0.80

Activity Summary

IC50 3 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.51 7.51 31.0 1
A549
CHEMBL392
 IC50 7.11 7.11 77.0 1
HCT-116
CHEMBL394
 IC50 7.0 7.0 99.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 31.0 nM 7.51 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 38703557
A549 IC50 = 77.0 nM 7.11 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 38703557
HCT-116 IC50 = 99.0 nM 7.0 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by M... 38703557

Literature References

PubMed DOI Target Context # Activities
38703557 10.1016/j.ejmech.2024.116458 MCF7 1
38703557 10.1016/j.ejmech.2024.116458 A549 1
38703557 10.1016/j.ejmech.2024.116458 HCT-116 1

Data from ChEMBL 36 via Core Engine