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Compound Detail

CHEMBL1540682

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COC(=O)C1CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1540682
Phase Preclinical
Structure Type MOL
InChI Key FYASEYBMRPOWCR-UHFFFAOYSA-N
11
Targets
23
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

415.9
MW (Da)
4.57
ALogP
5
HBA
0
HBD
56.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18ClN3O2
MW 415.88
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.27

Activity Summary

EC50 14 meas. best 7.08
IC50 9 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.08 5.66 83.0 4
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.5 6.5 313.0 1
BJ
CHEMBL614358
 EC50 6.25 5.775 563.0 4
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 6.22 5.885 607.0 2
Streptokinase A
CHEMBL1293228
 EC50 6.13 5.755 744.0 2
Unchecked
CHEMBL612545
 IC50 6.05 5.1375 900.0 4
Hexokinase HKDC1
CHEMBL1741200
 IC50 5.42 5.42 3810.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.37 5.37 4310.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 5.24 5.24 5763.0 1
Protein RecA
CHEMBL1741171
 EC50 5.16 5.16 7000.0 1
Integrin alpha-4
CHEMBL278
 EC50 4.72 4.72 18860.0 1
Streptococcus
CHEMBL612313
 EC50 4.68 4.68 20672.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 83.0 nM 7.08 PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of... -
Sphingosine 1-phosphate receptor 4 IC50 = 313.0 nM 6.5 PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... -
BJ EC50 = 563.0 nM 6.25 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Sphingosine 1-phosphate receptor 2 IC50 = 607.0 nM 6.22 PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... -
Streptokinase A EC50 = 744.0 nM 6.13 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Unchecked IC50 = 900.0 nM 6.05 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
BJ EC50 = 1931.0 nM 5.71 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2486.0 nM 5.6 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Sphingosine 1-phosphate receptor 2 IC50 = 2789.0 nM 5.55 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... -
BJ EC50 = 2902.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 3580.0 nM 5.45 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked EC50 = 3753.0 nM 5.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Hexokinase HKDC1 IC50 = 3810.0 nM 5.42 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Streptokinase A EC50 = 4210.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 4310.0 nM 5.37 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Sphingosine 1-phosphate receptor 1 IC50 = 5763.0 nM 5.24 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... -
Protein RecA EC50 = 7000.0 nM 5.16 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 7385.0 nM 5.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 10121.0 nM 5.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 15700.0 nM 4.8 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -

Data from ChEMBL 36 via Core Engine