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Compound Detail

CHEMBL153535

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c1ccc(-c2nc3ccccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153535
Phase Preclinical
Structure Type MOL
InChI Key DWYHDSLIWMUSOO-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

194.2
MW (Da)
3.23
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.63
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 C13H10N2
MW 194.24
Aromatic Rings 3
Heavy Atoms 15
NP-Likeness -1.06

Activity Summary

IC50 4 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.32 4.1567 47980.0 3
Cytochrome P450 2B1
CHEMBL3335
 IC50 4.26 4.26 54954.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 47980.0 nM 4.32 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Cytochrome P450 2B1 IC50 = 54954.09 nM 4.26 Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic micro... 7120277
Unchecked IC50 = 74975.0 nM 4.12 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 93510.0 nM 4.03 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -

Literature References

PubMed DOI Target Context # Activities
4009593 10.1021/jm00383a006 Felis catus 4
23711920 10.1016/j.bmcl.2013.05.004 Staphylococcus aureus 2
23711920 10.1016/j.bmcl.2013.05.004 Escherichia coli 2
23711920 10.1016/j.bmcl.2013.05.004 NON-PROTEIN TARGET 2
490558 10.1021/jm00195a021 Rodentolepis nana 2
26976506 10.1016/j.bmc.2016.03.012 Unchecked 2
18657885 10.1016/j.ejmech.2008.06.009 Aspergillus niger 1
- 10.1007/s00044-012-0178-8 Enterococcus faecalis 1
- 10.1007/s00044-012-0178-8 Escherichia coli 1
- 10.1007/s00044-012-0178-8 Salmonella typhi 1
- 10.1007/s00044-012-0178-8 Pseudomonas aeruginosa 1
22695128 10.1016/j.bmcl.2012.05.023 Chlamydia pneumoniae 1
18657885 10.1016/j.ejmech.2008.06.009 No relevant target 1
29153737 10.1016/j.bmcl.2017.11.010 NAD(P)H dehydrogenase [quinone] 1 1
18657885 10.1016/j.ejmech.2008.06.009 Escherichia coli 1
18657885 10.1016/j.ejmech.2008.06.009 Bacillus subtilis 1
18657885 10.1016/j.ejmech.2008.06.009 Staphylococcus aureus 1
4009593 10.1021/jm00383a006 Canis familiaris 1
9876115 10.1021/jm9804681 Fibroblast growth factor receptor 1 1
9876115 10.1021/jm9804681 Platelet-derived growth factor receptor beta 1

Data from ChEMBL 36 via Core Engine