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Compound Detail

CHEMBL576321

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Nc1ccc(O)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL576321
Phase Preclinical
Structure Type MOL
InChI Key ABJQKDJOYSQVFX-UHFFFAOYSA-N
6
Targets
13
Activities
4
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

159.2
MW (Da)
2.13
ALogP
2
HBA
2
HBD
46.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H9NO
MW 159.19
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness 0.37

Activity Summary

IC50 8 meas. best 5.96
Kd 2 meas. best 6.16
Ki 2 meas. best 7.77
EC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase KAT8
CHEMBL1932912
 Ki 7.77 6.675 17.0 2
Histone acetyltransferase KAT8
CHEMBL1932912
 Kd 6.16 5.87 700.0 2
Histone acetyltransferase KAT8
CHEMBL1932912
 IC50 5.96 5.63 1100.0 4
Histone acetyltransferase p300
CHEMBL3784
 IC50 5.85 5.85 1400.0 1
Histone acetyltransferase KAT2B
CHEMBL5500
 IC50 5.44 5.44 3600.0 1
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 5.22 5.22 6000.0 1
No relevant target
CHEMBL2362975
 EC50 4.68 4.68 21000.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase KAT8 Ki = 17.0 nM 7.77 Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues)... 28527406
Histone acetyltransferase KAT8 Kd = 700.0 nM 6.16 Binding affinity to N-terminal His6-tagged KAT8 catalytic domain (125 to 458 res... 28527406
Histone acetyltransferase KAT8 IC50 = 1100.0 nM 5.96 Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues)... 28527406
Histone acetyltransferase p300 IC50 = 1400.0 nM 5.85 Inhibition of KAT3B catalytic domain (1284 to 1673 residues) (unknown origin) us... 28527406
Histone acetyltransferase KAT8 IC50 = 1600.0 nM 5.8 Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues)... 28527406
Histone acetyltransferase KAT8 IC50 = 1800.0 nM 5.75 Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues)... 28527406
Histone acetyltransferase KAT8 Kd = 2600.0 nM 5.58 Binding affinity to N-terminal His6-tagged KAT8 catalytic domain (125 to 458 res... 28527406
Histone acetyltransferase KAT8 Ki = 2600.0 nM 5.58 Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues)... 28527406
Histone acetyltransferase KAT2B IC50 = 3600.0 nM 5.44 Inhibition of KAT2B catalytic domain (492 to 658 residues) (unknown origin) usin... 28527406
Indoleamine 2,3-dioxygenase 1 IC50 = 6000.0 nM 5.22 Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI 20055453
Histone acetyltransferase KAT8 IC50 = 9700.0 nM 5.01 Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues)... 28527406
No relevant target EC50 = 21000.0 nM 4.68 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 28527406
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 80000.0 nM 4.1 Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-termin... 28527406

Literature References

PubMed DOI Target Context # Activities
28527406 10.1016/j.ejmech.2017.05.015 Histone acetyltransferase KAT8 20
20055453 10.1021/jm9014718 Indoleamine 2,3-dioxygenase 1 3
20055453 10.1021/jm9014718 ADMET 2
28527406 10.1016/j.ejmech.2017.05.015 No relevant target 2
20055453 10.1021/jm9014718 Tryptophan 2,3-dioxygenase 1
20055453 10.1021/jm9014718 HEK293 1
28527406 10.1016/j.ejmech.2017.05.015 Histone acetyltransferase KAT2B 1
28527406 10.1016/j.ejmech.2017.05.015 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
28527406 10.1016/j.ejmech.2017.05.015 Arginase-1 1
28527406 10.1016/j.ejmech.2017.05.015 Histone acetyltransferase p300 1

Data from ChEMBL 36 via Core Engine