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Compound Detail

CHEMBL1316978

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COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1316978
Phase Preclinical
Structure Type MOL
InChI Key PMLZHIACTUDZQD-UHFFFAOYSA-N
Parent Compound CHEMBL1617423
Active Moiety CHEMBL1617423
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

594.8
MW (Da)
4.66
ALogP
8
HBA
0
HBD
92.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35ClN4O5S2
MW 631.22
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.85

Activity Summary

EC50 6 meas. best 6.54
IC50 3 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.54 6.2425 289.0 4
Unchecked
CHEMBL612545
 EC50 5.9 5.9 1269.0 1
Ubiquitin-conjugating enzyme E2 N
CHEMBL6089
 IC50 5.89 5.75 1274.0 2
Heat shock factor protein 1
CHEMBL5313
 EC50 5.3 5.3 5007.0 1
Bcl-2-related protein A1
CHEMBL1293239
 IC50 5.07 5.07 8510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 289.0 nM 6.54 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 357.0 nM 6.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 432.0 nM 6.37 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1269.0 nM 5.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Ubiquitin-conjugating enzyme E2 N IC50 = 1274.0 nM 5.89 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
BJ EC50 = 2433.0 nM 5.61 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Ubiquitin-conjugating enzyme E2 N IC50 = 2471.0 nM 5.61 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Heat shock factor protein 1 EC50 = 5007.0 nM 5.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Bcl-2-related protein A1 IC50 = 8510.0 nM 5.07 PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u... -

Data from ChEMBL 36 via Core Engine