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Compound Detail

CHEMBL600060

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CCOc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL600060
Phase Preclinical
Structure Type MOL
InChI Key XKJYQGQMUPMJPB-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.73
ALogP
6
HBA
1
HBD
64.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O
MW 323.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.21

Activity Summary

EC50 5 meas. best 6.23
IC50 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.23 6.1 588.0 3
Unchecked
CHEMBL612545
 IC50 6.16 5.7367 700.0 3
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.15 5.15 7009.0 1
Streptokinase A
CHEMBL1293228
 EC50 4.85 4.85 14006.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 588.0 nM 6.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked IC50 = 700.0 nM 6.16 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked EC50 = 880.0 nM 6.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 969.0 nM 6.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked IC50 = 2270.0 nM 5.64 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked IC50 = 3930.0 nM 5.41 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Streptococcus sp. 'group A' EC50 = 7009.0 nM 5.15 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 14006.0 nM 4.85 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -

Literature References

PubMed DOI Target Context # Activities
20485428 10.1038/nature09099 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine