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Compound Detail

CHEMBL5723326

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COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12

Basic Information

ChEMBL ID CHEMBL5723326
Phase Preclinical
Structure Type MOL
InChI Key VNSQFPFWUAZOTQ-UHFFFAOYSA-N
5
Targets
29
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
2.90
ALogP
9
HBA
1
HBD
117.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C20H20N4O6S
MW 444.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.40

Activity Summary

Ki 29 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase KAT6A
CHEMBL3774298
Ki 9.57 9.2667 0.3 9
Histone acetyltransferase KAT6B
CHEMBL3774300
Ki 9.38 8.8513 0.4 8
Histone acetyltransferase KAT7
CHEMBL3774299
Ki 7.4 7.285 40.0 4
Histone acetyltransferase KAT5
CHEMBL5750
Ki 6.43 6.2725 370.0 4
Histone acetyltransferase KAT8
CHEMBL1932912
Ki 6.3 6.1775 500.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase KAT6A Ki = 0.27 nM 9.57 Affinity Biochemical interaction: (inhibition of enzymatic transfer of the acety... -
Histone acetyltransferase KAT6A Ki = 0.35 nM 9.46 Kat6A Assay 1: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6A Ki = 0.38 nM 9.42 Kat6A Assay 1: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6B Ki = 0.42 nM 9.38 Kat6B Assay 1: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6A Ki = 0.46 nM 9.34 Kat6A Assay 1: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6A Ki = 0.66 nM 9.18 Kat6A Assay 2: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6A Ki = 0.74 nM 9.13 Kat6A Assay 1: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6A Ki = 0.75 nM 9.12 Kat6A Assay 2: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6A Ki = 0.8 nM 9.1 Kat6A Assay 2: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6A Ki = 0.83 nM 9.08 Kat6A Assay 2: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6B Ki = 1.23 nM 8.91 Kat6B Assay 1: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6B Ki = 1.3 nM 8.89 Kat6B Assay 1: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6B Ki = 1.38 nM 8.86 Kat6B Assay 2: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6B Ki = 1.55 nM 8.81 Kat6B Assay 2: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6B Ki = 1.63 nM 8.79 Kat6B Assay 1: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6B Ki = 2.4 nM 8.62 Affinity Biochemical interaction: (inhibition of enzymatic transfer of the acety... -
Histone acetyltransferase KAT6B Ki = 2.82 nM 8.55 Kat6B Assay 2: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT7 Ki = 40.0 nM 7.4 Kat7 Assay: A. Compound preparation 1. Prepare 10 mM stock solutions in 100% ... -
Histone acetyltransferase KAT7 Ki = 50.0 nM 7.3 Kat7 Assay: A. Compound preparation 1. Prepare 10 mM stock solutions in 100% ... -
Histone acetyltransferase KAT7 Ki = 60.0 nM 7.22 Kat7 Assay: A. Compound preparation 1. Prepare 10 mM stock solutions in 100% ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5723035 Histone acetyltransferase KAT6A 1
- 10.6019/CHEMBL5723035 Histone acetyltransferase KAT6B 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5724796 Fibroblast growth factor receptor 2 1
- 10.6019/CHEMBL5724796 Peregrin 1
- 10.6019/CHEMBL5724796 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine