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Compound Detail

CHEMBL5197676

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C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(CC(=O)NCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5197676
Phase Preclinical
Structure Type MOL
InChI Key YIUFSCFMBJSOOL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

883.9
MW (Da)
4.26
ALogP
14
HBA
6
HBD
219.3
PSA (Ų)
0.05
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H44F3N11O7
MW 883.89
Aromatic Rings 4
Heavy Atoms 64
NP-Likeness -1.24

Activity Summary

IC50 2 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 5.59 5.59 2580.0 1
NCI-H1975
CHEMBL614348
 IC50 5.24 5.24 5760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 2580.0 nM 5.59 Anti-proliferative activity against human PC-9 cells assessed as reduction in ce... 35594654
NCI-H1975 IC50 = 5760.0 nM 5.24 Anti-proliferative activity against human NCI-H1975 cells assessed as reduction ... 35594654

Literature References

PubMed DOI Target Context # Activities
35594654 10.1016/j.ejmech.2022.114455 A549 1
35594654 10.1016/j.ejmech.2022.114455 PC-9 1
35594654 10.1016/j.ejmech.2022.114455 NCI-H1975 1

Data from ChEMBL 36 via Core Engine