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Compound Detail

CHEMBL3895106

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NC(N)=Nc1nc(-c2cccc(N3CCN(CCC(=O)O)CC3)c2)c2cc(Cl)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3895106
Phase Preclinical
Structure Type MOL
InChI Key NRSNGUCMWIUYAN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

453.9
MW (Da)
2.45
ALogP
6
HBA
3
HBD
134.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClN7O2
MW 453.93
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 3
CHEMBL3879842
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 3 IC50 = 10000.0 nM 5.0 Inhibition of rat NHE-3-mediated Na+ dependent H+ antiport expressed in opossum ... -

Data from ChEMBL 36 via Core Engine