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Compound Detail

CHEMBL538

ANILINE
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Basic Information

ChEMBL ID CHEMBL538
Name ANILINE
Phase Preclinical
Structure Type MOL
InChI Key PAYRUJLWNCNPSJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

93.1
MW (Da)
1.27
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.48
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 C6H7N
MW 93.13
Aromatic Rings 1
Heavy Atoms 7
NP-Likeness -0.36

Activity Summary

EC50 1 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-22
CHEMBL614316
 EC50 5.03 5.03 9400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-22 EC50 = 9400.0 nM 5.03 Neuroprotective activity in mouse HT22 cells assessed as protection against glut... 24602904

Literature References

PubMed DOI Target Context # Activities
3599019 10.1021/jm00390a002 No relevant target 6
17418579 10.1016/j.bmc.2007.03.040 ADMET 5
13215 10.1021/jm00211a010 No relevant target 4
894678 10.1021/jm00218a017 No relevant target 3
1271403 10.1021/jm00227a008 No relevant target 2
23473072 10.1021/jm301823g Endolysin 2
15026037 10.1016/j.bmcl.2004.01.070 Plasmodium falciparum 2
27265259 10.1016/j.bmcl.2016.05.064 Cytochrome P450 1B1 2
27265259 10.1016/j.bmcl.2016.05.064 Cytochrome P450 1A1 2
19056282 10.1016/j.bmc.2008.11.040 ADMET 1
22300887 10.1016/j.bmc.2012.01.014 No relevant target 1
21834513 10.1021/jm2001103 No relevant target 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] B 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] A 1
18570365 10.1021/jm800219f No relevant target 1
34591488 10.1021/acs.jmedchem.1c01215 No relevant target 1
15857133 10.1021/jm048980b No relevant target 1
2033592 10.1021/jm00109a021 Lithobates pipiens 1
3882967 10.1021/jm00381a013 No relevant target 1
6708049 10.1021/jm00370a008 No relevant target 1

Data from ChEMBL 36 via Core Engine