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Compound Detail

CHEMBL5185559

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C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(CC(=O)NCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5185559
Phase Preclinical
Structure Type MOL
InChI Key XMLUWHZDWMZRLS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

911.9
MW (Da)
5.04
ALogP
14
HBA
6
HBD
219.3
PSA (Ų)
0.04
QED
4
Ro5 Violations
18
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H48F3N11O7
MW 911.94
Aromatic Rings 4
Heavy Atoms 66
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 6.28 6.28 520.0 1
PC-9
CHEMBL614102
 IC50 5.46 5.46 3430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 520.0 nM 6.28 Anti-proliferative activity against human NCI-H1975 cells assessed as reduction ... 35594654
PC-9 IC50 = 3430.0 nM 5.46 Anti-proliferative activity against human PC-9 cells assessed as reduction in ce... 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