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Compound Detail

CHEMBL540

IMIDAZOLE
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Basic Information

ChEMBL ID CHEMBL540
Name IMIDAZOLE
Phase Preclinical
Structure Type MOL
InChI Key RAXXELZNTBOGNW-UHFFFAOYSA-N
2
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

68.1
MW (Da)
0.41
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C3H4N2
MW 68.08
Aromatic Rings 1
Heavy Atoms 5
NP-Likeness -0.52

Activity Summary

IC50 7 meas. best 4.4
Kd 2 meas. best 2.36
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase, inducible
CHEMBL3464
 IC50 4.4 4.4 40000.0 1
Peptidyl-prolyl cis-trans isomerase FKBP5
CHEMBL2052031
 Kd 2.36 2.36 4400000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase, inducible IC50 = 40000.0 nM 4.4 Inhibition of purified mouse inducible nitric oxide synthase catalyzed [14C]L-ci... 10571154
Peptidyl-prolyl cis-trans isomerase FKBP5 Kd = 4400000.0 nM 2.36 Binding affinity to 15N-labeled FKBP51 (1 to 140 residues) (unknown origin) expr... 32420743

Literature References

PubMed DOI Target Context # Activities
4020834 10.1021/jm00146a028 Epoxide hydrolase 1 2
24900726 10.1021/ml400062c Unchecked 2
22616902 10.1021/jm300260v No relevant target 2
20739103 10.1016/j.ejmech.2010.07.050 Saccharomyces cerevisiae 2
20739103 10.1016/j.ejmech.2010.07.050 Unchecked 2
26684853 10.1016/j.bmcl.2015.11.092 NON-PROTEIN TARGET 2
32420743 10.1021/acs.jmedchem.0c00120 Peptidyl-prolyl cis-trans isomerase FKBP5 2
3930740 10.1021/jm00148a009 Prostaglandin G/H synthase (cyclooxygenase) 1
- 10.1016/S0960-894X(00)80463-1 No relevant target 1
36403421 10.1016/j.ejmech.2022.114935 Phosphoserine phosphatase SerB2 1
8246232 10.1021/jm00075a019 No relevant target 1
9435905 10.1021/jm970488n No relevant target 1
10571154 10.1016/s0960-894x(99)00509-0 Nitric oxide synthase, inducible 1
18477512 10.1016/j.bmc.2008.04.036 Nitric oxide synthase 1 1
3930740 10.1021/jm00148a009 Prostacyclin synthase 1
20634079 10.1016/j.bmc.2010.05.020 CHO 1
3930740 10.1021/jm00148a009 Thromboxane-A synthase 1
2066976 10.1021/jm00111a020 No relevant target 1
4020834 10.1021/jm00146a028 No relevant target 1
4020834 10.1021/jm00146a028 Unchecked 1

Data from ChEMBL 36 via Core Engine