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Compound Detail

CHEMBL1385784

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CC(=O)n1cc(N(C(=O)CCl)c2ccc(Cl)cc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1385784
Phase Preclinical
Structure Type MOL
InChI Key QWJCBDOFCRYVGC-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

361.2
MW (Da)
4.86
ALogP
3
HBA
0
HBD
42.3
PSA (Ų)
0.63
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 C18H14Cl2N2O2
MW 361.23
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.12

Activity Summary

EC50 5 meas. best 6.7
IC50 5 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.7 5.9567 198.0 3
Protein RecA
CHEMBL1741171
 EC50 6.46 6.46 346.0 1
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.17 6.17 682.0 1
Unchecked
CHEMBL612545
 EC50 5.86 5.86 1368.0 1
Unchecked
CHEMBL612545
 IC50 5.74 5.4067 1820.0 3
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 5.13 5.13 7322.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 198.0 nM 6.7 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Protein RecA EC50 = 346.0 nM 6.46 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Sphingosine 1-phosphate receptor 4 IC50 = 682.0 nM 6.17 PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... -
Unchecked EC50 = 1368.0 nM 5.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 1820.0 nM 5.74 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
BJ EC50 = 2501.0 nM 5.6 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 2665.0 nM 5.57 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 3700.0 nM 5.43 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Sphingosine 1-phosphate receptor 1 IC50 = 7322.0 nM 5.13 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... -
Unchecked IC50 = 8884.0 nM 5.05 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -

Literature References

PubMed DOI Target Context # Activities
26982797 10.1021/acs.jmedchem.5b01757 CREB-binding protein 1
26982797 10.1021/acs.jmedchem.5b01757 Bromodomain adjacent to zinc finger domain protein 2B 1

Data from ChEMBL 36 via Core Engine