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Compound Detail

CHEMBL242708

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O=c1cc(CO)oc(C(Nc2ccccc2)c2ccccc2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242708
Phase Preclinical
Structure Type MOL
InChI Key SDUJCHJWBKZEPC-UHFFFAOYSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.04
ALogP
5
HBA
3
HBD
82.7
PSA (Ų)
0.67
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 C19H17NO4
MW 323.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.03

Activity Summary

IC50 7 meas. best 7.16
EC50 1 meas.
Ki 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcriptional enhancer factor TEF-3
CHEMBL4295828
 IC50 7.16 6.5 70.0 3
Transcriptional enhancer factor TEF-1
CHEMBL3334416
 IC50 5.58 5.58 2600.0 1
Transcriptional enhancer factor TEF-3
CHEMBL4295828
 Ki 5.58 5.58 2600.0 1
Transcriptional enhancer factor TEF-4
CHEMBL4523301
 IC50 5.58 5.58 2600.0 1
Transcriptional enhancer factor TEF-5
CHEMBL4523435
 IC50 5.58 5.58 2600.0 1
LNCaP
CHEMBL612518
 IC50 4.68 4.68 20900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transcriptional enhancer factor TEF-3 IC50 = 70.0 nM 7.16 Binding affinity to nonacylated N-terminal His6-tagged human TEAD4 (217 to 434 r... 32907324
Transcriptional enhancer factor TEF-3 IC50 = 200.0 nM 6.7 Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged hu... 32907324
Transcriptional enhancer factor TEF-3 IC50 = 2300.0 nM 5.64 Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 resi... 32907324
Transcriptional enhancer factor TEF-1 IC50 = 2600.0 nM 5.58 Inhibition of CPM binding to nonacylated N-terminal His6/GST-tagged human TEAD1 ... 32907324
Transcriptional enhancer factor TEF-4 IC50 = 2600.0 nM 5.58 Inhibition of CPM binding to nonacylated N-terminal His6-tagged human TEAD2 (217... 32907324
Transcriptional enhancer factor TEF-5 IC50 = 2600.0 nM 5.58 Inhibition of CPM binding to N-terminal His6-tagged human TEAD3 (216 to 434 resi... 32907324
Transcriptional enhancer factor TEF-3 Ki = 2600.0 nM 5.58 Reversible inhibition of CPM binding to nonacylated N-terminal His6-tagged human... 32907324
LNCaP IC50 = 20900.0 nM 4.68 Growth inhibition of human LNCaP cells after 3 days by MTT colorimetric assay 17383188

Literature References

PubMed DOI Target Context # Activities
32907324 10.1021/acs.jmedchem.0c01275 Transcriptional enhancer factor TEF-3 15
32907324 10.1021/acs.jmedchem.0c01275 Unchecked 4
17383188 10.1016/j.bmc.2007.03.019 LNCaP 2
32907324 10.1021/acs.jmedchem.0c01275 Transcriptional enhancer factor TEF-1 1
32907324 10.1021/acs.jmedchem.0c01275 Transcriptional enhancer factor TEF-4 1
32907324 10.1021/acs.jmedchem.0c01275 Transcriptional enhancer factor TEF-5 1

Data from ChEMBL 36 via Core Engine