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Compound Detail

CHEMBL1536250

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CCn1nc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1536250
Phase Preclinical
Structure Type MOL
InChI Key PGLXAQKNYUPMPT-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
5.18
ALogP
4
HBA
1
HBD
50.2
PSA (Ų)
0.58
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 C26H31FN4O
MW 434.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.27

Activity Summary

EC50 5 meas. best 4.3
IC50 2 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 5.08 5.08 8350.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 4.63 4.63 23400.0 1
Intestinal-type alkaline phosphatase
CHEMBL3151
 EC50 4.3 4.3 49900.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 EC50 4.27 4.23 53700.0 2
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 EC50 4.27 4.27 54000.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 EC50 4.22 4.22 59800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Intestinal-type alkaline phosphatase IC50 = 8350.0 nM 5.08 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 23400.0 nM 4.63 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Intestinal-type alkaline phosphatase EC50 = 49900.0 nM 4.3 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intesti... -
Alkaline phosphatase, germ cell type EC50 = 53700.0 nM 4.27 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 54000.0 nM 4.27 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intesti... -
Intestinal-type alkaline phosphatase EC50 = 59800.0 nM 4.22 PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a s... -
Alkaline phosphatase, germ cell type EC50 = 65100.0 nM 4.19 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine