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Compound Detail

CHEMBL5871508

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COc1cccc(F)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5871508
Phase Preclinical
Structure Type MOL
InChI Key AZJGHRWSOCLSSE-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
3.03
ALogP
8
HBA
1
HBD
108.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17FN4O5S
MW 432.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.74

Activity Summary

Ki 8 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase KAT6A
CHEMBL3774298
 Ki 8.82 8.4 1.5 3
Histone acetyltransferase KAT6B
CHEMBL3774300
 Ki 8.6 8.6 2.5 1
Histone acetyltransferase KAT7
CHEMBL3774299
 Ki 6.92 6.45 120.0 2
Histone acetyltransferase KAT5
CHEMBL5750
 Ki 6.01 6.01 980.0 1
Histone acetyltransferase KAT8
CHEMBL1932912
 Ki 5.48 5.48 3320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase KAT6A Ki = 1.5 nM 8.82 Kat6A Assay 1: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6A Ki = 2.32 nM 8.63 Kat6A Assay 2: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6B Ki = 2.5 nM 8.6 Kat6B Assay 1: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT6A Ki = 17.7 nM 7.75 Kat6A Assay 1: A. Compound preparation 1. Prepare 10 mM stock solutions in 10... -
Histone acetyltransferase KAT7 Ki = 120.0 nM 6.92 Kat7 Assay: A. Compound preparation 1. Prepare 10 mM stock solutions in 100% ... -
Histone acetyltransferase KAT5 Ki = 980.0 nM 6.01 Kat5 Assay: A. Compound preparation 1. Prepare 10 mM stock solutions in 100% ... -
Histone acetyltransferase KAT7 Ki = 1040.0 nM 5.98 Kat7 Assay: A. Compound preparation 1. Prepare 10 mM stock solutions in 100% ... -
Histone acetyltransferase KAT8 Ki = 3320.0 nM 5.48 Kat8 Assay: TBDA. Compound preparation 1. Prepare 10 mM stock solutions in 10... -

Data from ChEMBL 36 via Core Engine