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Compound Detail

CHEMBL1399938

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Cc1cccc(N(Cc2ccccc2)C(=O)CCl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1399938
Phase Preclinical
Structure Type MOL
InChI Key FKHCQUXRYRIDMR-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

273.8
MW (Da)
3.77
ALogP
1
HBA
0
HBD
20.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16ClNO
MW 273.76
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.70

Activity Summary

EC50 7 meas. best 6.45
IC50 2 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.45 5.88 352.0 3
BJ
CHEMBL614358
 EC50 6.45 5.945 356.0 2
Protein RecA
CHEMBL1741171
 EC50 6.27 6.27 536.0 1
Unchecked
CHEMBL612545
 IC50 6.19 6.19 649.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.79 5.79 1631.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.54 5.54 2908.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 352.0 nM 6.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
BJ EC50 = 356.0 nM 6.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Protein RecA EC50 = 536.0 nM 6.27 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 649.0 nM 6.19 PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening... -
Tyrosine-protein kinase JAK2 IC50 = 1631.0 nM 5.79 PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2... -
Unchecked EC50 = 2389.0 nM 5.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 2712.0 nM 5.57 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Heat shock factor protein 1 EC50 = 2908.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
BJ EC50 = 3610.0 nM 5.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine