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Compound Detail

CHEMBL465179

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CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL465179
Phase Preclinical
Structure Type MOL
InChI Key RXMUPNVSYKGKMY-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

257.7
MW (Da)
-0.60
ALogP
6
HBA
4
HBD
134.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H12ClN7O
MW 257.68
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.79

Activity Summary

IC50 7 meas. best 10.8
Ki 6 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
 IC50 10.8 10.8 0.0 1
Sodium/hydrogen exchanger 1
CHEMBL2577
 IC50 7.64 7.64 23.0 1
Sodium/hydrogen exchanger 1
CHEMBL2577
 Ki 7.64 7.64 23.0 2
Sodium/hydrogen exchanger 2
CHEMBL3886122
 IC50 6.6 6.6 250.0 1
Sodium/hydrogen exchanger 2
CHEMBL3886122
 Ki 6.6 6.6 250.0 2
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 6.47 6.47 340.0 1
RNA demethylase ALKBH5
CHEMBL3621037
 IC50 5.7 5.7 1980.0 1
Sodium/hydrogen exchanger 3
CHEMBL3879842
 IC50 4.85 4.85 14000.0 1
Sodium/hydrogen exchanger 3
CHEMBL3879842
 Ki 4.85 4.85 14000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 0.016 nM 10.8 Inhibition of human NHE-1 37300915
Sodium/hydrogen exchanger 1 IC50 = 23.0 nM 7.64 Inhibition of rat NHE1 -
Sodium/hydrogen exchanger 1 Ki = 23.0 nM 7.64 Inhibition of rat NHE1 expressed in chinese hamster AP1 cells assessed as inhibi... -
Sodium/hydrogen exchanger 1 Ki = 23.0 nM 7.64 Inhibition of rat NHE-1 -
Sodium/hydrogen exchanger 2 IC50 = 250.0 nM 6.6 Inhibition of rat NHE2 -
Sodium/hydrogen exchanger 2 Ki = 250.0 nM 6.6 Inhibition of rat NHE2 -
Sodium/hydrogen exchanger 2 Ki = 250.0 nM 6.6 Inhibition of rat NHE-2 -
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 340.0 nM 6.47 Inhibition of FTO (unknown origin) demethylation activity using m6A7-Broccoli RN... 34792334
RNA demethylase ALKBH5 IC50 = 1980.0 nM 5.7 Inhibition of ALKBH5 (unknown origin) 34792334
Sodium/hydrogen exchanger 3 IC50 = 14000.0 nM 4.85 Inhibition of rat NHE3 -
Sodium/hydrogen exchanger 3 Ki = 14000.0 nM 4.85 Inhibition of rat NHE3 expressed in chinese hamster AP1 cells assessed as inhibi... -
Sodium/hydrogen exchanger 3 Ki = 14000.0 nM 4.85 Inhibition of rat NHE-3 -

Literature References

PubMed DOI Target Context # Activities
19339181 10.1016/j.bmcl.2009.03.029 Acid-sensing ion channel 3 2
10825452 10.1016/s0005-2736(00)00189-9 Solute carrier family 22 member 4 1
- 10.1007/s00044-012-9977-1 Whole blood 1
34792334 10.1021/acs.jmedchem.1c01694 RNA demethylase ALKBH5 1
34792334 10.1021/acs.jmedchem.1c01694 Alpha-ketoglutarate-dependent dioxygenase FTO 1
37300915 10.1016/j.ejmech.2023.115544 Sodium/hydrogen exchanger 1 1

Data from ChEMBL 36 via Core Engine