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Compound Detail

CHEMBL2094484

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C/C(=N\NC(=O)c1cccc2ccccc12)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2094484
Phase Preclinical
Structure Type MOL
InChI Key RUSKBXHCDOTPQX-DEDYPNTBSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
3.39
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N3O
MW 289.34
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.53

Activity Summary

EC50 9 meas. best 6.3
IC50 2 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.3 5.6025 497.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.63 5.63 2340.0 1
Unchecked
CHEMBL612545
 EC50 5.62 5.555 2402.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.54 5.54 2876.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.49 5.49 3260.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.34 5.34 4529.0 1
Streptococcus
CHEMBL612313
 EC50 5.19 5.19 6395.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 497.0 nM 6.3 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Trypanosoma brucei brucei IC50 = 2340.0 nM 5.63 DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro -
Unchecked EC50 = 2402.0 nM 5.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptococcus sp. 'group A' EC50 = 2876.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 3260.0 nM 5.49 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 3220.0 nM 5.49 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
BJ EC50 = 3448.0 nM 5.46 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 3869.0 nM 5.41 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Type-1 angiotensin II receptor IC50 = 4529.0 nM 5.34 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
BJ EC50 = 5730.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptococcus EC50 = 6395.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2094269 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2094269 MRC5 1

Data from ChEMBL 36 via Core Engine