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Compound Detail

CHEMBL5403629

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COc1ccc2[nH]c(C(=O)N3CCC(CCCCn4cc(-c5cccnc5)nn4)CC3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403629
Phase Preclinical
Structure Type MOL
InChI Key WDYBLMFNOABOQA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
4.55
ALogP
6
HBA
1
HBD
88.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N6O2
MW 458.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.49

Activity Summary

IC50 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 6.07 6.07 860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 860.0 nM 6.07 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell viabi... 36787658

Literature References

PubMed DOI Target Context # Activities
36787658 10.1016/j.ejmech.2023.115170 MIA PaCa-2 1

Data from ChEMBL 36 via Core Engine