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Compound Detail

CHEMBL5762558

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COc1cc(N2CC[C@H](Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1

Basic Information

ChEMBL ID CHEMBL5762558
Phase Preclinical
Structure Type MOL
InChI Key QXWLILWORIGJCR-MHZLTWQESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
5.02
ALogP
5
HBA
0
HBD
51.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N2O4
MW 472.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.81

Activity Summary

Ki 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 9.3 9.3 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.5 nM 9.3 Radioligand Binding Assay: An in vitro binding assay was used to determine the c... -

Data from ChEMBL 36 via Core Engine