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Compound Detail

CHEMBL5991011

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Cc1cc(=O)c2c(NCCOCCOCCOCCO)ncc(Cl)c2n1-c1c(Cl)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5991011
Phase Preclinical
Structure Type MOL
InChI Key ZXTLKJYZTUFSID-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

530.8
MW (Da)
4.11
ALogP
8
HBA
2
HBD
94.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26Cl3N3O5
MW 530.84
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kir3.1/Kir3.4
CHEMBL3038488
 IC50 8.22 7.485 6.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kir3.1/Kir3.4 IC50 = 6.0 nM 8.22 IonWorks Quattro system: Quattro is controlled using IonWorks v2 software to per... -
Kir3.1/Kir3.4 IC50 = 176.0 nM 6.75 IonWorks Quattro system: Quattro is controlled using IonWorks v2 software to per... -

Data from ChEMBL 36 via Core Engine