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Compound Detail

CHEMBL533602

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N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL533602
Phase Preclinical
Structure Type MOL
InChI Key QPWWAOMXYPIDOY-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

415.7
MW (Da)
5.98
ALogP
3
HBA
0
HBD
49.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H8ClF6N3
MW 415.72
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.14

Activity Summary

EC50 7 meas. best 6.63
IC50 4 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 7.05 6.545 90.0 2
Unchecked
CHEMBL612545
 EC50 6.63 6.16 235.0 4
BJ
CHEMBL614358
 EC50 5.56 5.39 2771.0 3
Calpain-2 catalytic subunit
CHEMBL4143
 IC50 5.17 5.17 6771.3 1
Jurkat
CHEMBL397
 IC50 4.46 4.46 34500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 2 IC50 = 90.0 nM 7.05 PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... -
Unchecked EC50 = 235.0 nM 6.63 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 267.0 nM 6.57 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Sphingosine 1-phosphate receptor 2 IC50 = 922.0 nM 6.04 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... -
Unchecked EC50 = 1216.0 nM 5.92 PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of... -
BJ EC50 = 2771.0 nM 5.56 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 3035.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 3682.0 nM 5.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 6561.0 nM 5.18 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Calpain-2 catalytic subunit IC50 = 6771.31 nM 5.17 PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... -
Jurkat IC50 = 34500.0 nM 4.46 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -

Literature References

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

Data from ChEMBL 36 via Core Engine