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Compound Detail

CHEMBL1451921

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COc1ccccc1N1CCN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1451921
Phase Preclinical
Structure Type MOL
InChI Key KMNLBGGFYZAQND-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
3.38
ALogP
5
HBA
0
HBD
63.0
PSA (Ų)
0.68
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 C23H24N2O4
MW 392.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.03

Activity Summary

EC50 9 meas. best 7.0
IC50 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.0 6.64 101.0 6
BJ
CHEMBL614358
 EC50 6.64 6.3767 229.0 3
Unchecked
CHEMBL612545
 IC50 5.55 4.835 2790.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 101.0 nM 7.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 127.0 nM 6.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
BJ EC50 = 229.0 nM 6.64 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 259.0 nM 6.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 289.0 nM 6.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
BJ EC50 = 346.0 nM 6.46 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 375.0 nM 6.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 415.0 nM 6.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
BJ EC50 = 938.0 nM 6.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 2790.0 nM 5.55 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 76000.0 nM 4.12 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -

Literature References

PubMed DOI Target Context # Activities
22247791 10.1021/ml200195s HT-1080 6
22247791 10.1021/ml200195s Unchecked 2
22247791 10.1021/ml200195s NON-PROTEIN TARGET 1
22247791 10.1021/ml200195s MCF-10A 1
24992153 10.1021/jm5005623 Unchecked 1

Data from ChEMBL 36 via Core Engine