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Compound Detail

CHEMBL5558994

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

Basic Information

ChEMBL ID CHEMBL5558994
Phase Preclinical
Structure Type MOL
InChI Key BPQZSESSIUSZRE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

622.8
MW (Da)
5.75
ALogP
5
HBA
3
HBD
109.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H46N4O4
MW 622.81
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.93

Activity Summary

IC50 3 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.21 7.21 62.0 1
HCT-116
CHEMBL394
 IC50 7.1 7.1 80.0 1
A549
CHEMBL392
 IC50 6.94 6.94 114.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 62.0 nM 7.21 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 38703557
HCT-116 IC50 = 80.0 nM 7.1 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by M... 38703557
A549 IC50 = 114.0 nM 6.94 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 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