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Compound Detail

CHEMBL1376754

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O=C1NC(=S)NC(=O)C1=Cc1ccc2c(c1)CCN2CCCCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1376754
Phase Preclinical
Structure Type MOL
InChI Key FBVHDEZSPHJPEE-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

349.8
MW (Da)
1.59
ALogP
4
HBA
2
HBD
61.4
PSA (Ų)
0.37
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 C16H16ClN3O2S
MW 349.84
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.25

Activity Summary

IC50 4 meas. best 5.54
EC50 3 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 5.54 5.46 2910.0 2
DNA dC->dU-editing enzyme APOBEC-3A
CHEMBL1741179
 IC50 5.18 5.105 6630.0 2
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 EC50 4.26 4.26 55500.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 EC50 4.24 4.24 57500.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 EC50 4.02 4.02 96300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 2910.0 nM 5.54 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deam... -
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 4140.0 nM 5.38 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deam... -
DNA dC->dU-editing enzyme APOBEC-3A IC50 = 6630.0 nM 5.18 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deam... -
DNA dC->dU-editing enzyme APOBEC-3A IC50 = 9270.0 nM 5.03 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deam... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 55500.0 nM 4.26 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Alkaline phosphatase, germ cell type EC50 = 57500.0 nM 4.24 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Intestinal-type alkaline phosphatase EC50 = 96300.0 nM 4.02 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine