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Compound Detail

CHEMBL4781903

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CCOc1ccc2cc(-c3nc(C(C)(C)C)n4ccnc(N)c34)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781903
Phase Preclinical
Structure Type MOL
InChI Key SORJWXKYZACWJA-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
4.83
ALogP
5
HBA
1
HBD
65.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N4O
MW 360.46
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.84

Activity Summary

IC50 7 meas. best 8.34
EC50 3 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.34 8.34 4.6 2
Unchecked
CHEMBL612545
 IC50 8.34 8.0625 4.6 4
Giardia intestinalis
CHEMBL612652
 EC50 6.22 6.12 600.0 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 4.6 nM 8.34 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 4.6 nM 8.34 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 4.6 nM 8.34 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 10.7 nM 7.97 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 10.7 nM 7.97 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 10.7 nM 7.97 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Giardia intestinalis EC50 = 600.0 nM 6.22 Antigiardial activity against metronidazole-resistant Giardia lamblia 713-M3 inc... 32869995
Giardia intestinalis EC50 = 600.0 nM 6.22 Antigiardial activity against Giardia lamblia WBC6 incubated for 48 hrs 32869995
Giardia intestinalis EC50 = 1200.0 nM 5.92 Antigiardial activity against Giardia lamblia 713 incubated for 48 hrs 32869995
Proto-oncogene tyrosine-protein kinase Src IC50 = 3900.0 nM 5.41 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Literature References

PubMed DOI Target Context # Activities
32869995 10.1021/acs.jmedchem.0c00910 Giardia intestinalis 3

Data from ChEMBL 36 via Core Engine