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Compound Detail

CHEMBL32813

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Basic Information

ChEMBL ID CHEMBL32813
Phase Preclinical
Structure Type MOL
InChI Key XPQIPUZPSLAZDV-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

122.2
MW (Da)
0.58
ALogP
2
HBA
1
HBD
38.9
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 C7H10N2
MW 122.17
Aromatic Rings 1
Heavy Atoms 9
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 5.9
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL231
 IC50 5.9 5.9 1258.9 1

Pharmacokinetic Data

Parameter Value Units Species
KA 46.0 uM Mus musculus
KA 15.0 uM Homo sapiens
KA 13.0 uM Homo sapiens
KA 13.0 uM Homo sapiens
KA 15.0 uM Homo sapiens
KA 27.8 uM Homo sapiens
KA 6.9 uM Homo sapiens
KA 7.62 uM Homo sapiens
KA 0.094 uM Homo sapiens
Ka 13.0 uM Homo sapiens
Ka 15.0 uM Homo sapiens
Ka 18.0 uM Homo sapiens
KA 13.0 uM Homo sapiens
KA 15.0 uM Homo sapiens
KA 0.013 uM Homo sapiens
KA 0.69 uM Homo sapiens
Ka 15.0 uM Homo sapiens
Ka 40.0 uM Methanothermobacter thermautotrophicus
Ka 11.2 uM Saccharomyces cerevisiae
Ka 13.0 uM Homo sapiens
Ka 15.0 uM Homo sapiens
Ka 1.1 uM Homo sapiens
Ka 7.13 uM Homo sapiens
KA 1.1 uM Homo sapiens
KA 13.0 uM Homo sapiens
KA 15.0 uM Homo sapiens
KA 40.0 uM Methanothermobacter thermautotrophicus
KA 24.0 uM Methanosarcina thermophila
KA 18.5 uM Methanosarcina thermophila
KA 7.13 uM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor IC50 = 1258.93 nM 5.9 Inhibitory activity against human Histamine H1 receptor 14667234

Literature References

PubMed DOI Target Context # Activities
18930395 10.1016/j.bmcl.2008.10.005 Unchecked 3
20129782 10.1016/j.bmcl.2010.01.054 Carbonic anhydrase 3
14667234 10.1021/jm030936t Histamine H1 receptor 3
23294703 10.1016/j.bmcl.2012.12.009 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
27881231 10.1016/j.bmcl.2016.11.027 Unchecked 2
17174092 10.1016/j.bmcl.2006.11.075 Carbonic anhydrase 5A, mitochondrial 1
18294854 10.1016/j.bmc.2008.02.021 Carbonic anhydrase 12 1
18294854 10.1016/j.bmc.2008.02.021 Carbonic anhydrase 9 1
17499996 10.1016/j.bmc.2007.03.004 Carbonic anhydrase 6 1
17499996 10.1016/j.bmc.2007.03.004 Carbonic anhydrase 2 1
17499996 10.1016/j.bmc.2007.03.004 Carbonic anhydrase 1 1
17174092 10.1016/j.bmcl.2006.11.075 Carbonic anhydrase 5B, mitochondrial 1
17540561 10.1016/j.bmcl.2007.05.052 Carbonic anhydrase 7 1
17540561 10.1016/j.bmcl.2007.05.052 Carbonic anhydrase 2 1
16730978 10.1016/j.bmcl.2006.05.023 Carbonic anhydrase 1 1
16730978 10.1016/j.bmcl.2006.05.023 Carbonic anhydrase 2 1
16730978 10.1016/j.bmcl.2006.05.023 Carbonic anhydrase 13 1
12127537 10.1016/s0960-894x(02)00365-7 Matrix metalloproteinase-9 1

Data from ChEMBL 36 via Core Engine