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Compound Detail

CHEMBL5430259

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COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C1=CO[C@@H]([C@H]2[C@@H]3CCN4CC[C@@]5(C(=C3C(=O)OC)Nc3ccccc35)[C@@H]24)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5430259
Phase Preclinical
Structure Type MOL
InChI Key AAXJYKNAQASWGT-CWKKJYKPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

672.8
MW (Da)
5.97
ALogP
8
HBA
2
HBD
96.1
PSA (Ų)
0.33
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C41H44N4O5
MW 672.83
Aromatic Rings 3
Heavy Atoms 50
NP-Likeness 1.60

Activity Summary

IC50 2 meas. best 8.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 8.69 8.69 2.0 1
A549
CHEMBL392
 IC50 8.51 8.51 3.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 2.05 nM 8.69 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 36170798
A549 IC50 = 3.09 nM 8.51 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36170798

Literature References

PubMed DOI Target Context # Activities
36170798 10.1016/j.ejmech.2022.114748 A549 1
36170798 10.1016/j.ejmech.2022.114748 HT-29 1

Data from ChEMBL 36 via Core Engine