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Compound Detail

CHEMBL1213397

MANNOIMIDAZOLE
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OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1213397
Name MANNOIMIDAZOLE
Phase Preclinical
Structure Type MOL
InChI Key RZRDQZQPTISYKY-JWXFUTCRSA-N
9
Targets
24
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

200.2
MW (Da)
-1.81
ALogP
6
HBA
4
HBD
98.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H12N2O4
MW 200.19
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.79

Activity Summary

Ki 24 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1,2-mannosidase (BT_3965)
CHEMBL5316259
 Ki 6.4 6.4 400.0 1
Alpha-1,2-mannosidase, putative (BT_3130)
CHEMBL5316254
 Ki 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 Ki 5.85 5.81 1400.0 2
Beta-mannosidase
CHEMBL4296293
 Ki 5.7 5.1367 1978.0 3
Alpha-1,2-mannosidase (BT_3994)
CHEMBL5316261
 Ki 4.37 4.37 43000.0 1
Alpha-1,2-mannosidase (BT_3991)
CHEMBL5316244
 Ki 4.34 4.34 46000.0 1
Alpha-1,2-mannosidase (BT_2948)
CHEMBL5316250
 Ki 4.16 4.16 70000.0 1
Alpha-1,2-mannosidase (BT_2199)
CHEMBL5316242
 Ki 4.05 4.05 90000.0 1
Alpha-1,2-mannosidase (BT_3990)
CHEMBL5316241
 Ki 4.02 4.02 96000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1,2-mannosidase (BT_3965) Ki = 400.0 nM 6.4 Inhibition of Bacteroides thetaiotaomicron GH92 alpha-mannosidase 3965 assessed ... 20081828
Alpha-1,2-mannosidase, putative (BT_3130) Ki = 1000.0 nM 6.0 Inhibition of Bacteroides thetaiotaomicron GH92 alpha-mannosidase 3130 assessed ... 20081828
Unchecked Ki = 1400.0 nM 5.85 Inhibition of wild type Bacteroides thetaiotaomicron beta-mannosidase 2A express... 18408714
Unchecked Ki = 1700.0 nM 5.77 Inhibition of wild type Bacteroides thetaiotaomicron beta-mannosidase 2A express... 18408714
Beta-mannosidase Ki = 1978.0 nM 5.7 Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Y537A mutant expr... 18408714
Beta-mannosidase Ki = 6944.0 nM 5.16 Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Q646A mutant expr... 18408714
Beta-mannosidase Ki = 28110.0 nM 4.55 Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A N461A mutant expr... 18408714
Alpha-1,2-mannosidase (BT_3994) Ki = 43000.0 nM 4.37 Inhibition of Bacteroides thetaiotaomicron GH92 alpha-mannosidase 3994 assessed ... 20081828
Alpha-1,2-mannosidase (BT_3991) Ki = 46000.0 nM 4.34 Inhibition of Bacteroides thetaiotaomicron GH92 alpha-mannosidase 3991 assessed ... 20081828
Alpha-1,2-mannosidase (BT_2948) Ki = 70000.0 nM 4.16 Inhibition of Bacteroides thetaiotaomicron GH92 alpha-mannosidase 2948 assessed ... 20081828
Alpha-1,2-mannosidase (BT_2199) Ki = 90000.0 nM 4.05 Inhibition of Bacteroides thetaiotaomicron GH92 alpha-mannosidase 2199 assessed ... 20081828
Alpha-1,2-mannosidase (BT_3990) Ki = 96000.0 nM 4.02 Inhibition of Bacteroides thetaiotaomicron GH92 alpha-mannosidase 3990 assessed ... 20081828

Literature References

PubMed DOI Target Context # Activities
18408714 10.1038/nchembio.81 Beta-mannosidase 6
18408714 10.1038/nchembio.81 Unchecked 2
20081828 10.1038/nchembio.278 Alpha-1,2-mannosidase family protein (BT_4093) 1
20081828 10.1038/nchembio.278 Alpha-1,2-mannosidase (BT_4092) 1
20081828 10.1038/nchembio.278 Alpha-1,2-mannosidase, putative (BT_4073) 1
20081828 10.1038/nchembio.278 Alpha-1,2-mannosidase (BT_3994) 1
20081828 10.1038/nchembio.278 Alpha-1,2-mannosidase (BT_3991) 1
20081828 10.1038/nchembio.278 Alpha-1,2-mannosidase (BT_3990) 1
20081828 10.1038/nchembio.278 Alpha-1,2-mannosidase (BT_3965) 1
20081828 10.1038/nchembio.278 Glycoside hydrolase family 92 (BT_3963) 1
20081828 10.1038/nchembio.278 Glycoside hydrolase family 92 (BT_3962) 1
20081828 10.1038/nchembio.278 Alpha-1,2-mannosidase (BT_3858) 1
20081828 10.1038/nchembio.278 Alpha-1,2-mannosidase (BT_3784) 1
20081828 10.1038/nchembio.278 Alpha-1,2-mannosidase, putative (BT_3130) 1
20081828 10.1038/nchembio.278 Alpha-1,2-mannosidase (BT_2948) 1
20081828 10.1038/nchembio.278 Alpha-1,2-mannosidase (BT_2199) 1
20081828 10.1038/nchembio.278 Alpha-1,2-mannosidase (BT_1878) 1
20081828 10.1038/nchembio.278 Alpha-1,2-mannosidase family protein (BT_1032) 1

Data from ChEMBL 36 via Core Engine