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Compound Detail

CHEMBL5542991

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O=C(CCCC(=O)NC1C2CC3CC(C2)CC1C3)NCCOc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5542991
Phase Preclinical
Structure Type MOL
InChI Key FUJYTQZYNQENCA-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

608.8
MW (Da)
5.21
ALogP
5
HBA
3
HBD
109.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H44N4O4
MW 608.78
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.93

Activity Summary

IC50 4 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.54 7.54 29.0 1
MCF7
CHEMBL387
 IC50 7.5 7.5 32.0 1
A549
CHEMBL392
 IC50 7.22 7.22 60.0 1
Tubulin
CHEMBL2095182
 IC50 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 29.0 nM 7.54 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by M... 38703557
MCF7 IC50 = 32.0 nM 7.5 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 38703557
A549 IC50 = 60.0 nM 7.22 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 38703557
Tubulin IC50 = 7500.0 nM 5.12 Inhibition of recombinant tubulin (unknown origin) polymerization assessed as ag... 38703557

Literature References

PubMed DOI Target Context # Activities
38703557 10.1016/j.ejmech.2024.116458 MCF7 14
38703557 10.1016/j.ejmech.2024.116458 ADMET 8
38703557 10.1016/j.ejmech.2024.116458 Tubulin alpha 5
38703557 10.1016/j.ejmech.2024.116458 4T1 3
38703557 10.1016/j.ejmech.2024.116458 Tubulin 2
38703557 10.1016/j.ejmech.2024.116458 Tubulin beta 2
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