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Compound Detail

CHEMBL2094567

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C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2094567
Phase Preclinical
Structure Type MOL
InChI Key QDXMFCZLMYCHCL-GIJQJNRQSA-N
7
Targets
15
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

308.2
MW (Da)
3.54
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.70
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 C14H11Cl2N3O
MW 308.17
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.08

Activity Summary

EC50 10 meas. best 7.2
IC50 5 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 7.2 7.2 63.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 7.0 7.0 99.0 1
Unchecked
CHEMBL612545
 EC50 6.9 6.14 125.0 4
BJ
CHEMBL614358
 EC50 6.42 6.1533 380.0 3
Unchecked
CHEMBL612545
 IC50 6.25 6.0433 562.9 3
Streptococcus
CHEMBL612313
 EC50 5.74 5.74 1840.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.55 5.55 2800.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.29 5.29 5160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 63.0 nM 7.2 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 99.0 nM 7.0 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 125.0 nM 6.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
BJ EC50 = 380.0 nM 6.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 562.94 nM 6.25 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 656.0 nM 6.18 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
BJ EC50 = 674.0 nM 6.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1015.0 nM 5.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 1030.0 nM 5.99 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 1300.0 nM 5.89 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
BJ EC50 = 1366.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Streptococcus EC50 = 1840.0 nM 5.74 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Kappa-type opioid receptor IC50 = 2800.0 nM 5.55 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Unchecked EC50 = 3260.0 nM 5.49 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Trypanosoma brucei brucei IC50 = 5160.0 nM 5.29 DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro -

Literature References

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

Data from ChEMBL 36 via Core Engine