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Compound Detail

CHEMBL1401989

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COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cnccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1401989
Phase Preclinical
Structure Type MOL
InChI Key KWKVFWKBZXFKCV-QPJJXVBHSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
0.83
ALogP
6
HBA
3
HBD
105.2
PSA (Ų)
0.42
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 C16H15N5O3S
MW 357.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.67

Activity Summary

EC50 8 meas. best 6.02
IC50 2 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.02 5.5225 955.0 4
Hexokinase HKDC1
CHEMBL1741200
 EC50 5.65 5.65 2230.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.39 5.39 4073.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.23 5.23 5923.0 1
Streptococcus
CHEMBL612313
 EC50 5.16 5.16 6884.0 1
Unchecked
CHEMBL612545
 IC50 4.51 4.405 30590.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 955.0 nM 6.02 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 2020.0 nM 5.7 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Hexokinase HKDC1 EC50 = 2230.0 nM 5.65 PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... -
Unchecked EC50 = 2810.0 nM 5.55 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Streptococcus sp. 'group A' EC50 = 4073.0 nM 5.39 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 5923.0 nM 5.23 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 6884.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 15198.0 nM 4.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 30590.0 nM 4.51 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 49840.0 nM 4.3 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Data from ChEMBL 36 via Core Engine