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Compound Detail

CHEMBL533226

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c1ccc(-c2nnc(-c3ccccn3)nc2NC2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL533226
Phase Preclinical
Structure Type MOL
InChI Key LKAMDZUYTXTHDM-UHFFFAOYSA-N
11
Targets
22
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
4.35
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N5
MW 331.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.26

Activity Summary

EC50 14 meas. best 6.29
IC50 8 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.29 5.4183 513.0 6
BJ
CHEMBL614358
 EC50 6.23 5.6325 585.0 4
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.67 5.67 2158.0 1
Glucose transporter
CHEMBL3431938
 IC50 5.67 5.67 2162.0 1
Hexose transporter 1
CHEMBL4697
 IC50 5.63 5.63 2325.0 1
Nuclear receptor coactivator 3
CHEMBL1615382
 IC50 5.54 5.54 2893.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.53 5.53 2950.0 1
Streptococcus
CHEMBL612313
 EC50 5.38 5.38 4211.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.35 5.35 4443.0 1
Nuclear receptor coactivator 1
CHEMBL1615387
 IC50 5.28 5.28 5220.0 1
Protein RecA
CHEMBL1741171
 EC50 4.77 4.77 16900.0 1
Unchecked
CHEMBL612545
 IC50 4.11 4.075 78340.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 513.0 nM 6.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
BJ EC50 = 585.0 nM 6.23 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Unchecked EC50 = 1370.0 nM 5.86 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 1657.0 nM 5.78 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 2158.0 nM 5.67 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Glucose transporter IC50 = 2162.0 nM 5.67 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Hexose transporter 1 IC50 = 2325.0 nM 5.63 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Nuclear receptor coactivator 3 IC50 = 2893.0 nM 5.54 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... -
Streptokinase A EC50 = 2950.0 nM 5.53 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
BJ EC50 = 3211.0 nM 5.49 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 3305.0 nM 5.48 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptococcus EC50 = 4211.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 4270.0 nM 5.37 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptococcus sp. 'group A' EC50 = 4443.0 nM 5.35 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
BJ EC50 = 4703.0 nM 5.33 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Nuclear receptor coactivator 1 IC50 = 5220.0 nM 5.28 PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... -
Protein RecA EC50 = 16900.0 nM 4.77 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 18830.0 nM 4.72 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 32556.0 nM 4.49 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Unchecked IC50 = 78340.0 nM 4.11 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1

Data from ChEMBL 36 via Core Engine