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Compound Detail

CHEMBL5560463

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Cc1cccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N(C)CCO)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5560463
Phase Preclinical
Structure Type MOL
InChI Key NJCBLZHDTNQSGO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
0.09
ALogP
7
HBA
5
HBD
154.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21N7O2
MW 343.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 5
CHEMBL3058
 IC50 4.52 4.52 30100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 5 IC50 = 30100.0 nM 4.52 Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured aft... 38246115

Literature References

PubMed DOI Target Context # Activities
38246115 10.1016/j.bmc.2024.117603 Unchecked 2
38246115 10.1016/j.bmc.2024.117603 Sodium/hydrogen exchanger 1 2
38246115 10.1016/j.bmc.2024.117603 Sodium/hydrogen exchanger 5 1

Data from ChEMBL 36 via Core Engine