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Compound Detail

CHEMBL5980672

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Cc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@H]1CO

Basic Information

ChEMBL ID CHEMBL5980672
Phase Preclinical
Structure Type MOL
InChI Key GVELAQRJBRQOQN-OZXSUGGESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
3.89
ALogP
5
HBA
1
HBD
62.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N2O4
MW 450.58
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.71

Activity Summary

Ki 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 9.1 9.1 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.8 nM 9.1 Radioligand Binding Assay: An in vitro binding assay was used to determine the c... -

Data from ChEMBL 36 via Core Engine