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Compound Detail

CHEMBL1485865

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COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(OC)c(OC)c1OC)=[N+]2C.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1485865
Phase Preclinical
Structure Type MOL
InChI Key PQZCJYDTGRBUCS-RSGUCCNWSA-M
Parent Compound CHEMBL1622030
Active Moiety CHEMBL1622030
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.22
ALogP
5
HBA
0
HBD
57.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28INO5
MW 537.39
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.28

Activity Summary

EC50 9 meas. best 8.52
IC50 2 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.52 6.1675 3.0 4
BJ
CHEMBL614358
 EC50 5.89 5.245 1300.0 4
G-protein coupled receptor 55
CHEMBL1075322
 EC50 5.82 5.82 1505.4 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.11 5.11 7730.0 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.67 4.67 21400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3.0 nM 8.52 PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of... -
BJ EC50 = 1300.0 nM 5.89 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
G-protein coupled receptor 55 EC50 = 1505.44 nM 5.82 PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of ass... -
Unchecked EC50 = 3712.0 nM 5.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 3844.0 nM 5.42 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
BJ EC50 = 3899.0 nM 5.41 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 5036.0 nM 5.3 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
X-box-binding protein 1 IC50 = 7730.0 nM 5.11 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
BJ EC50 = 14360.0 nM 4.84 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 14386.0 nM 4.84 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
C-C chemokine receptor type 6 IC50 = 21400.0 nM 4.67 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -

Data from ChEMBL 36 via Core Engine