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Compound Detail

CHEMBL51879

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CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cccc2c1CCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51879
Phase Preclinical
Structure Type MOL
InChI Key BSKQEHDSFIRYHK-NEPJUHHUSA-N
3
Targets
15
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
1.16
ALogP
2
HBA
2
HBD
90.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19N3O2
MW 273.34
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.23

Activity Summary

IC50 15 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
 IC50 8.05 8.0429 9.0 7
Sodium/hydrogen exchanger 2
CHEMBL3133
 IC50 5.75 5.75 1800.0 1
Sodium/hydrogen exchanger 5
CHEMBL3058
 IC50 5.47 5.47 3360.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 74.0 mL.min-1.kg-1 Rattus norvegicus
CL 74.0 mL.min-1.kg-1 Rattus norvegicus
F 63.0 % Rattus norvegicus
F 63.0 % Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 9.0 nM 8.05 Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activi... 11563929
Sodium/hydrogen exchanger 1 IC50 = 9.0 nM 8.05 Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 ... 14684323
Sodium/hydrogen exchanger 1 IC50 = 9.0 nM 8.05 Inhibition of human NHE1 expressed in CHO-K1 cells assessed as inhibition of Na+... -
Sodium/hydrogen exchanger 1 IC50 = 9.0 nM 8.05 Inhibition of NHE-1 (unknown origin) -
Sodium/hydrogen exchanger 1 IC50 = 9.0 nM 8.05 Inhibition of NHE1 (unknown origin) -
Sodium/hydrogen exchanger 1 IC50 = 9.0 nM 8.05 Inhibition of NHE1 (unknown origin) 38308950
Sodium/hydrogen exchanger 1 IC50 = 10.0 nM 8.0 Inhibition of human NHE1 by cell based assay 28850227
Sodium/hydrogen exchanger 2 IC50 = 1800.0 nM 5.75 Compound is screened in AP1 cells expressing human NHE-2 for sodium hydrogen exc... 11563929
Sodium/hydrogen exchanger 5 IC50 = 3360.0 nM 5.47 Compound is screened in AP1 cells expressing human NHE-5 for sodium hydrogen exc... 11563929
Sodium/hydrogen exchanger 5 IC50 = 3360.0 nM 5.47 Inhibition of full length human C-terminal HA-tagged human NHE5 expressed in chi... -
Sodium/hydrogen exchanger 5 IC50 = 3360.0 nM 5.47 Inhibition of NHE-5 (unknown origin) -
Sodium/hydrogen exchanger 5 IC50 = 3360.0 nM 5.47 Inhibition of NHE5 (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
11563929 10.1021/jm010100v Rattus norvegicus 3
28850227 10.1021/acs.jmedchem.7b00315 Rattus norvegicus 3
11563929 10.1021/jm010100v Sodium/hydrogen exchanger 1 1
11563929 10.1021/jm010100v Sodium/hydrogen exchanger 2 1
11563929 10.1021/jm010100v Sodium/hydrogen exchanger 3 1
11563929 10.1021/jm010100v Sodium/hydrogen exchanger 5 1
11563929 10.1021/jm010100v ADMET 1
14684323 10.1016/j.bmcl.2003.09.066 Sodium/hydrogen exchanger 1 1
28850227 10.1021/acs.jmedchem.7b00315 Sodium/hydrogen exchanger 1 1
38308950 10.1016/j.ejmech.2024.116170 Sodium/hydrogen exchanger 1 1

Data from ChEMBL 36 via Core Engine