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Compound Detail

CHEMBL1521217

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O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1521217
Phase Preclinical
Structure Type MOL
InChI Key HFZXKRVFJQSEJD-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
4.21
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19NO
MW 301.39
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.87

Activity Summary

EC50 6 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U2OS
CHEMBL615023
 EC50 6.6 6.6 250.0 1
BJ
CHEMBL614358
 EC50 6.55 5.9467 279.0 3
T98G
CHEMBL614775
 EC50 6.36 6.36 440.0 1
Unchecked
CHEMBL612545
 EC50 6.31 6.31 489.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 16200.0 nM Mus musculus
Cmax 100.0 nM Mus musculus
Cmax 100.0 nM Mus musculus
T1/2 0.1717 hr Homo sapiens
T1/2 0.3083 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U2OS EC50 = 250.0 nM 6.6 Induction of mitotic arrest in human U2OS cells assessed as mitotic index after ... 24900887
BJ EC50 = 279.0 nM 6.55 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 385.0 nM 6.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
T98G EC50 = 440.0 nM 6.36 Decrease in PrPc expression on human T98G cell surface after 2 days by ELISA 24530226
Unchecked EC50 = 489.0 nM 6.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 13604.0 nM 4.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Literature References

PubMed DOI Target Context # Activities
23374014 10.1021/jm301127x Beta-secretase 1 2
24530226 10.1016/j.bmc.2014.01.001 Liver microsome 2
24530226 10.1016/j.bmc.2014.01.001 ADMET 2
24530226 10.1016/j.bmc.2014.01.001 Brain 2
24530226 10.1016/j.bmc.2014.01.001 T98G 2
23374014 10.1021/jm301127x HEK293 1
24530226 10.1016/j.bmc.2014.01.001 Plasma 1
24900887 10.1021/ml5000564 U2OS 1

Data from ChEMBL 36 via Core Engine