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Compound Detail

CHEMBL5874913

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COc1cc(N2CCC(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)(C2CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5874913
Phase Preclinical
Structure Type MOL
InChI Key PYMHMSXDLPHJMT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
3.59
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N2O5
MW 478.59
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.24

Activity Summary

Ki 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.4 nM 9.4 Radioligand Binding Assay: An in vitro binding assay was used to determine the c... -

Data from ChEMBL 36 via Core Engine