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Compound Detail

CHEMBL1424468

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CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1424468
Phase Preclinical
Structure Type MOL
InChI Key LAYLXGGTNSMQEK-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
3.01
ALogP
4
HBA
1
HBD
72.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17NO4
MW 287.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.84

Activity Summary

EC50 5 meas. best 6.48
IC50 3 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.48 6.48 328.0 1
BJ
CHEMBL614358
 EC50 6.48 6.3867 334.0 3
T98G
CHEMBL614775
 EC50 6.17 6.17 680.0 1
Unchecked
CHEMBL612545
 IC50 5.36 5.36 4380.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.22 5.22 6082.5 1
Estrogen receptor
CHEMBL206
 IC50 4.52 4.52 30297.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 328.0 nM 6.48 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 334.0 nM 6.48 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 354.0 nM 6.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 594.0 nM 6.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
T98G EC50 = 680.0 nM 6.17 Decrease in PrPc expression on human T98G cell surface after 2 days by ELISA 24530226
Unchecked IC50 = 4380.0 nM 5.36 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 6082.51 nM 5.22 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Estrogen receptor IC50 = 30297.28 nM 4.52 PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re... -

Literature References

PubMed DOI Target Context # Activities
24530226 10.1016/j.bmc.2014.01.001 ADMET 1
24530226 10.1016/j.bmc.2014.01.001 Molecular identity unknown 1
24530226 10.1016/j.bmc.2014.01.001 T98G 1

Data from ChEMBL 36 via Core Engine