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Compound Detail

CHEMBL1609295

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C=C(C)c1cccc(C(C)(C)NC(=O)NC(c2ccccc2)c2ccc(OC)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1609295
Phase Preclinical
Structure Type MOL
InChI Key DFKHXDHGZOTQJE-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
6.05
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N2O2
MW 414.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.80

Activity Summary

IC50 4 meas. best 5.18
EC50 3 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 EC50 5.18 4.7667 6620.0 3
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 5.18 5.18 6550.0 1
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 5.12 5.12 7540.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 IC50 5.02 5.02 9590.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 IC50 4.88 4.88 13200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 6620.0 nM 5.18 PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the absence of phos... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 6550.0 nM 5.18 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Intestinal-type alkaline phosphatase IC50 = 7540.0 nM 5.12 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Intestinal-type alkaline phosphatase IC50 = 9590.0 nM 5.02 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Alkaline phosphatase, germ cell type IC50 = 13200.0 nM 4.88 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 23100.0 nM 4.64 PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 33241.0 nM 4.48 PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absenc... -

Data from ChEMBL 36 via Core Engine