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Compound Detail

CHEMBL47529

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Cc1nc2c(OCc3ccccc3)cccn2c1CC#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47529
Phase Preclinical
Structure Type MOL
InChI Key PYKJFEPAUKAXNN-UHFFFAOYSA-N
10
Targets
23
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
3.29
ALogP
4
HBA
0
HBD
50.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O
MW 277.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.41

Activity Summary

IC50 23 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sus scrofa
CHEMBL613488
 IC50 7.89 7.89 13.0 1
Unchecked
CHEMBL612545
 IC50 7.78 5.7023 16.6 13
Potassium-transporting ATPase
CHEMBL2095173
 IC50 7.19 7.19 65.0 1
Potassium-transporting ATPase alpha chain 1
CHEMBL3919
 IC50 7.0 7.0 101.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.45 6.45 354.8 1
Potassium-transporting ATPase
CHEMBL2095228
 IC50 5.8 5.8 1590.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.7 5.7 2000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.05 4.985 9000.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.27 4.27 54000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.09 4.09 82000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.kg-1 Homo sapiens
CL 8.5 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sus scrofa IC50 = 13.0 nM 7.89 In vitro inhibition of [14C]- aminopyrine accumulation was determined in gastric... 2153816
Unchecked IC50 = 16.6 nM 7.78 Inhibition of H+/K+ ATPase in parietal cells assessed as inhibition of pentagast... 19846298
Unchecked IC50 = 39.81 nM 7.4 Inhibition of H+/K+ ATPase at pH 7.4 19846298
Unchecked IC50 = 65.0 nM 7.19 Compound was evaluated for the ability to inhibit H+/K+ -ATPase formation in rab... 1847427
Potassium-transporting ATPase IC50 = 65.0 nM 7.19 Inhibition of H+/K+ ATPase as reduced acid formation in rabbit gastric glands 9046332
Potassium-transporting ATPase alpha chain 1 IC50 = 101.0 nM 7.0 In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles ... 2153816
Histone deacetylase 6 IC50 = 354.8 nM 6.45 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of N-terminal Flag-GFP-TEV site-Met48 recombinant pig gastric H(+)/K(... 35604136
Unchecked IC50 = 1590.0 nM 5.8 Compound was evaluated for the ability to inhibit purified H+/K+ -ATPase at pH 7... 1847427
Potassium-transporting ATPase IC50 = 1590.0 nM 5.8 Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate fr... 9046332
Cytochrome P450 1A2 IC50 = 2000.0 nM 5.7 Inhibition of CYP1A2 19846298
Unchecked IC50 = 2100.0 nM 5.68 Inhibition of N-terminal Flag-GFP-TEV site-Met48 recombinant pig gastric H(+)/K(... 35604136
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of N-terminal Flag-GFP-TEV site-Met48 recombinant pig gastric H(+)/K(... 35604136
Unchecked IC50 = 3100.0 nM 5.51 Inhibition of N-terminal Flag-GFP-TEV site-Met48 recombinant pig gastric H(+)/K(... 35604136
Unchecked IC50 = 7400.0 nM 5.13 Inhibition of N-terminal Flag-GFP-TEV site-Met48 recombinant pig gastric H(+)/K(... 35604136
Cytochrome P450 3A4 IC50 = 9000.0 nM 5.05 Inhibition of CYP3A4 using diethoxyfluorescein substrate 19846298
Unchecked IC50 = 11000.0 nM 4.96 Inhibition of N-terminal Flag-GFP-TEV site-Met48 recombinant pig gastric H(+)/K(... 35604136
Cytochrome P450 3A4 IC50 = 12000.0 nM 4.92 Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate 19846298
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of N-terminal Flag-GFP-TEV site-Met48 recombinant pig gastric H(+)/K(... 35604136
Cytochrome P450 2C9 IC50 = 54000.0 nM 4.27 Inhibition of CYP2C9 19846298

Literature References

PubMed DOI Target Context # Activities
35604136 10.1021/acs.jmedchem.2c00338 Unchecked 17
3669011 10.1021/jm00394a018 Canis familiaris 9
2754693 10.1021/jm00128a005 Canis familiaris 9
4009611 10.1021/jm00145a006 Canis familiaris 9
1847427 10.1021/jm00106a008 Unchecked 5
3669012 10.1021/jm00394a019 Canis familiaris 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
19846298 10.1016/j.bmcl.2009.07.002 Cytochrome P450 3A4 3
2769690 10.1021/jm00129a028 Rattus norvegicus 3
9046332 10.1021/jm950700s Canis familiaris 2
19846298 10.1016/j.bmcl.2009.07.002 Unchecked 2
19846298 10.1016/j.bmcl.2009.07.002 Liver microsomes 2
19846298 10.1016/j.bmcl.2009.07.002 No relevant target 2
3669011 10.1021/jm00394a018 Rattus norvegicus 2
4009611 10.1021/jm00145a006 Rattus norvegicus 2
2754693 10.1021/jm00128a005 Rattus norvegicus 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
9046332 10.1021/jm950700s Potassium-transporting ATPase 2
- 10.6019/CHEMBL5096127 Schistosoma mansoni 2

Data from ChEMBL 36 via Core Engine