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Compound Detail

CHEMBL1470728

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Cc1cc2[nH]c3c(c[n+](C)c4ccccc34)c2cc1C.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1470728
Phase Preclinical
Structure Type MOL
InChI Key XOPOYECQYINKEO-UHFFFAOYSA-N
Parent Compound CHEMBL1621230
Active Moiety CHEMBL1621230
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

261.4
MW (Da)
3.92
ALogP
0
HBA
1
HBD
19.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17IN2
MW 388.25
Aromatic Rings 4
Heavy Atoms 20
NP-Likeness 0.35

Activity Summary

EC50 6 meas. best 6.17
IC50 4 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.19 5.42 639.0 3
Unchecked
CHEMBL612545
 EC50 6.17 5.5533 680.0 3
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.42 5.42 3850.0 1
BJ
CHEMBL614358
 EC50 5.41 5.3233 3902.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 639.0 nM 6.19 PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening... -
Unchecked EC50 = 680.0 nM 6.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Tyrosine-protein kinase JAK2 IC50 = 3850.0 nM 5.42 PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2... -
BJ EC50 = 3902.0 nM 5.41 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 5108.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 5301.0 nM 5.28 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 5358.0 nM 5.27 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 6131.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 8570.0 nM 5.07 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 9900.0 nM 5.0 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -

Data from ChEMBL 36 via Core Engine