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Compound Detail

CHEMBL1503962

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COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccccc1O)=[N+]2C.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1503962
Phase Preclinical
Structure Type MOL
InChI Key NRQZRFXIQMRNMR-UHFFFAOYSA-N
Parent Compound CHEMBL1622468
Active Moiety CHEMBL1622468
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
3.90
ALogP
3
HBA
1
HBD
49.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22INO3
MW 463.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.32

Activity Summary

EC50 6 meas. best 6.23
IC50 6 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.23 5.78 584.0 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.1 6.1 798.0 1
G-protein coupled receptor 55
CHEMBL1075322
 EC50 5.56 5.56 2749.8 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 5.32 5.32 4763.0 1
HEK293
CHEMBL614818
 IC50 5.24 5.085 5739.5 2
HEK293
CHEMBL614818
 EC50 5.11 5.11 7830.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.0 5.0 10000.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 IC50 4.82 4.82 15000.0 1
Neurotensin receptor type 1
CHEMBL4123
 EC50 4.74 4.74 18300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 584.0 nM 6.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Sphingosine 1-phosphate receptor 4 IC50 = 798.0 nM 6.1 PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... -
G-protein coupled receptor 55 EC50 = 2749.76 nM 5.56 PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of ass... -
Unchecked EC50 = 4692.0 nM 5.33 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Sphingosine 1-phosphate receptor 1 IC50 = 4763.0 nM 5.32 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... -
HEK293 IC50 = 5739.5 nM 5.24 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 EC50 = 7830.0 nM 5.11 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
X-box-binding protein 1 IC50 = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
HEK293 IC50 = 11718.0 nM 4.93 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Alkaline phosphatase, germ cell type IC50 = 15000.0 nM 4.82 PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ... -
Neurotensin receptor type 1 EC50 = 18300.0 nM 4.74 PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag... -

Data from ChEMBL 36 via Core Engine