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Compound Detail

CHEMBL1823895

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COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)c2ccccc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1823895
Phase Preclinical
Structure Type MOL
InChI Key IPZJNJPAVPZHJM-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
1
PK Parameters
16
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
5.28
ALogP
5
HBA
0
HBD
65.1
PSA (Ų)
0.47
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 C26H27NO5S
MW 465.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.27

Activity Summary

IC50 5 meas. best 6.23
Kd 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase p300
CHEMBL3784
 Kd 6.46 6.46 345.0 1
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha
CHEMBL2221345
 IC50 6.23 6.015 593.0 2
Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha
CHEMBL3885588
 IC50 6.23 6.23 590.0 1
Unchecked
CHEMBL612545
 IC50 6.23 6.225 590.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 11.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase p300 Kd = 345.0 nM 6.46 Binding affinity to recombinant P300 CH1 domain assessed as dissociation constan... 24936238
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha IC50 = 593.0 nM 6.23 Inhibition of hypoxia-induced HIF1 activation in human LN229 cells expressing HR... 21831638
Unchecked IC50 = 590.0 nM 6.23 Inhibition of HIF-1 pathway in human LN229 cells harboring HRE-AP assessed sa re... 28285917
Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha IC50 = 590.0 nM 6.23 Inhibition of HIF-1alpha (unknown origin)/p300 (unknown origin) protein-protein ... 30819620
Unchecked IC50 = 600.0 nM 6.22 Inhibition of HIF-1 pathway in human LN229 cells harboring HRE-AP by alkaline ph... 28285917
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha IC50 = 1600.0 nM 5.8 Inhibition of HIF1 transcriptional activity in human LN229 cells expressing VEGF... 22682301

Literature References

PubMed DOI Target Context # Activities
21831638 10.1016/j.bmcl.2011.06.099 Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha 9
22746274 10.1021/jm300752n No relevant target 6
22682301 10.1016/j.bmc.2012.04.064 Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha 3
22746274 10.1021/jm300752n Histone acetyltransferase p300 2
24936238 10.1021/ml300042k Histone acetyltransferase p300 2
28285917 10.1016/j.bmcl.2017.02.073 Unchecked 2
22032632 10.1021/jm201018g Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha 1
22032632 10.1021/jm201018g Hypoxia-inducible factor 1-alpha 1
22682301 10.1016/j.bmc.2012.04.064 Molecular identity unknown 1
22682301 10.1016/j.bmc.2012.04.064 No relevant target 1
22746274 10.1021/jm300752n Plasma 1
22746274 10.1021/jm300752n Liver 1
22746274 10.1021/jm300752n LN-229 1
24936238 10.1021/ml300042k Hypoxia-inducible factor 1-alpha 1
28285917 10.1016/j.bmcl.2017.02.073 LN-229 1
30819620 10.1016/j.bmc.2019.01.042 Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha 1

Data from ChEMBL 36 via Core Engine