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Compound Detail

CHEMBL1375199

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S=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1375199
Phase Preclinical
Structure Type MOL
InChI Key VCGXWLPGCSGFOR-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

380.9
MW (Da)
5.85
ALogP
1
HBA
2
HBD
24.1
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN2S
MW 380.94
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.43

Activity Summary

EC50 4 meas. best 5.42
IC50 4 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.42 5.42 3808.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.24 5.03 5820.0 2
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 5.16 5.16 6960.0 1
Streptococcus
CHEMBL612313
 EC50 4.98 4.98 10467.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 4.64 4.64 22900.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 IC50 4.24 4.24 57700.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 IC50 4.14 4.14 72700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptococcus sp. 'group A' EC50 = 3808.0 nM 5.42 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 5820.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Intestinal-type alkaline phosphatase IC50 = 6960.0 nM 5.16 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Streptococcus EC50 = 10467.0 nM 4.98 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Streptokinase A EC50 = 15287.0 nM 4.82 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 22900.0 nM 4.64 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Intestinal-type alkaline phosphatase IC50 = 57700.0 nM 4.24 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Alkaline phosphatase, germ cell type IC50 = 72700.0 nM 4.14 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine