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Compound Detail

CHEMBL5565656

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Cc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N(C)CCO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5565656
Phase Preclinical
Structure Type MOL
InChI Key VOTGJIBEBRYYHC-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
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 -0.73

Activity Summary

IC50 11 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 5
CHEMBL3058
 IC50 5.51 5.51 3110.0 1
TE-1
CHEMBL2366092
 IC50 5.36 5.36 4400.0 1
TE-15
CHEMBL2366086
 IC50 5.29 5.29 5100.0 1
Unchecked
CHEMBL612545
 IC50 4.91 4.91 12400.0 1
HT-1080
CHEMBL614580
 IC50 4.81 4.81 15400.0 1
TE-6
CHEMBL2366144
 IC50 4.65 4.65 22600.0 1
TE-9
CHEMBL2366147
 IC50 4.61 4.61 24600.0 1
TMK-1
CHEMBL4296504
 IC50 4.6 4.6 25300.0 1
TE-11
CHEMBL2366166
 IC50 4.34 4.34 46100.0 1
TE-10
CHEMBL2366308
 IC50 4.3 4.3 49500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 5 IC50 = 3110.0 nM 5.51 Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured aft... 38246115
TE-1 IC50 = 4400.0 nM 5.36 Cytotoxicity against human TE-1 cells expressing NHE5 assessed as inhibition of ... 38246115
TE-15 IC50 = 5100.0 nM 5.29 Cytotoxicity against human TE-15 cells expressing NHE5 assessed as inhibition of... 38246115
Unchecked IC50 = 12400.0 nM 4.91 Cytotoxicity against human esophageal squamous cell carcinoma cell line KES expr... 38246115
HT-1080 IC50 = 15400.0 nM 4.81 Cytotoxicity against human HT-1080 cells assessed as inhibition of cell growth i... 38246115
TE-6 IC50 = 22600.0 nM 4.65 Cytotoxicity against human TE-6 cells expressing NHE5 assessed as inhibition of ... 38246115
TE-9 IC50 = 24600.0 nM 4.61 Cytotoxicity against human TE-9 cells expressing NHE5 assessed as inhibition of ... 38246115
TMK-1 IC50 = 25300.0 nM 4.6 Cytotoxicity against human TMK-1 cells expressing HA-tagged full length human NH... 38246115
TE-11 IC50 = 46100.0 nM 4.34 Cytotoxicity against human TE-11 cells expressing NHE5 assessed as inhibition of... 38246115
TE-10 IC50 = 49500.0 nM 4.3 Cytotoxicity against human TE-10 cells expressing NHE5 assessed as inhibition of... 38246115

Literature References

PubMed DOI Target Context # Activities
38246115 10.1016/j.bmc.2024.117603 Unchecked 5
38246115 10.1016/j.bmc.2024.117603 Sodium/hydrogen exchanger 5 3
38246115 10.1016/j.bmc.2024.117603 HT-1080 2
38246115 10.1016/j.bmc.2024.117603 Sodium/hydrogen exchanger 1 1
38246115 10.1016/j.bmc.2024.117603 NHDF 1
38246115 10.1016/j.bmc.2024.117603 TE-1 1
38246115 10.1016/j.bmc.2024.117603 TE-5 1
38246115 10.1016/j.bmc.2024.117603 TE-6 1
38246115 10.1016/j.bmc.2024.117603 TE-9 1
38246115 10.1016/j.bmc.2024.117603 TE-10 1
38246115 10.1016/j.bmc.2024.117603 TE-11 1
38246115 10.1016/j.bmc.2024.117603 TE-15 1
38246115 10.1016/j.bmc.2024.117603 TMK-1 1

Data from ChEMBL 36 via Core Engine