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Compound Detail

CHEMBL5795674

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COC(=O)CCN1CCN(c2cccc(-c3nc(Cl)nc4ccc(Cl)cc34)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5795674
Phase Preclinical
Structure Type MOL
InChI Key YOKHDDTVOBNOHV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
4.29
ALogP
6
HBA
0
HBD
58.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22Cl2N4O2
MW 445.35
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.5 5.5 3162.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3162.0 nM 5.5 Cell-Based Assay of NHE-3 Activity: Rat NHE-3-mediated Na+-dependent H+ antiport... -

Data from ChEMBL 36 via Core Engine