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Compound Detail

CHEMBL580918

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Br.CCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL580918
Phase Preclinical
Structure Type MOL
InChI Key AJTRJQIZPALDQC-UHFFFAOYSA-N
Parent Compound CHEMBL531109
Active Moiety CHEMBL531109
4
Targets
15
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

300.5
MW (Da)
4.70
ALogP
2
HBA
1
HBD
28.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H33BrN2
MW 381.40
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.37

Activity Summary

IC50 11 meas. best 6.33
EC50 4 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucose transporter
CHEMBL3431938
 IC50 6.33 6.33 471.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 6.21 6.21 612.0 1
Hexose transporter 1
CHEMBL4697
 IC50 6.2 6.2 633.0 1
Unchecked
CHEMBL612545
 EC50 6.11 5.28 780.0 4
Unchecked
CHEMBL612545
 IC50 5.84 4.6938 1430.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucose transporter IC50 = 471.0 nM 6.33 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 612.0 nM 6.21 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Hexose transporter 1 IC50 = 633.0 nM 6.2 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Unchecked EC50 = 780.0 nM 6.11 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 1430.0 nM 5.84 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked EC50 = 4147.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 4630.0 nM 5.33 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 7185.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 19020.0 nM 4.72 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 22620.0 nM 4.65 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked IC50 = 27500.0 nM 4.56 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked EC50 = 32389.0 nM 4.49 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 67500.0 nM 4.17 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 70900.0 nM 4.15 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 73800.0 nM 4.13 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

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 HepG2 1
20485427 10.1038/nature09107 Unchecked 1

Data from ChEMBL 36 via Core Engine