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Compound Detail

CHEMBL106011

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O=c1c2cccnc2sn1-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL106011
Phase Preclinical
Structure Type MOL
InChI Key QMCIVCACYJRAAY-UHFFFAOYSA-N
5
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
2.59
ALogP
4
HBA
0
HBD
34.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H7FN2OS
MW 246.27
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.73

Activity Summary

IC50 16 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase KAT2B
CHEMBL5500
 IC50 6.14 5.392 720.0 5
CREB-binding protein
CHEMBL5747
 IC50 5.6 5.6 2490.0 3
Histone acetyltransferase p300
CHEMBL3784
 IC50 5.27 5.2025 5350.0 4
Histone acetyltransferase KAT2A
CHEMBL5501
 IC50 5.08 5.08 8390.0 3
Bos taurus
CHEMBL613489
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase KAT2B IC50 = 720.0 nM 6.14 Inhibition of histone acetylase activity of human recombinant PCAF expressed in ... 21353783
Histone acetyltransferase KAT2B IC50 = 1640.0 nM 5.79 Inhibition of histone acetylase activity of human recombinant PCAF expressed in ... 21353783
CREB-binding protein IC50 = 2490.0 nM 5.6 Inhibition of recombinant human CBP using biotinylated histone H3 (1 to 21 amino... -
CREB-binding protein IC50 = 2500.0 nM 5.6 Inhibition of recombinant human CBP catalytic domain 30297119
CREB-binding protein IC50 = 2490.0 nM 5.6 Inhibition of N-terminal GST-tagged human CBP HAT(1319 to 1710 residues) express... 33045661
Histone acetyltransferase p300 IC50 = 5350.0 nM 5.27 Inhibition of recombinant human p300 using biotinylated histone H3 (1 to 21 amin... -
Histone acetyltransferase p300 IC50 = 5400.0 nM 5.27 Inhibition of N-terminal His-GST--tagged human P300 expressed in Baculovirus-inf... 30297119
Histone acetyltransferase p300 IC50 = 5350.0 nM 5.27 Inhibition of N-terminal His-tagged human p300 HAT (1319 to 1710 residues) expre... 33045661
Histone acetyltransferase KAT2A IC50 = 8390.0 nM 5.08 Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 ami... -
Histone acetyltransferase KAT2A IC50 = 8400.0 nM 5.08 Inhibition of recombinant C-terminal FLAG-tagged human GCN5 expressed in a Bacul... 30297119
Histone acetyltransferase KAT2A IC50 = 8390.0 nM 5.08 Inhibition of recombinant human C-terminal FLAG-tagged GCN5 HAT domain (362 to 8... 33045661
Histone acetyltransferase KAT2B IC50 = 9740.0 nM 5.01 Inhibition of recombinant human KAT2B catalytic domain using biotinylated histon... -
Histone acetyltransferase KAT2B IC50 = 9700.0 nM 5.01 Inhibition of recombinant His-tagged human PCAF catalytic domain expressed in Ba... 30297119
Histone acetyltransferase KAT2B IC50 = 9740.0 nM 5.01 Inhibition of recombinant human N-terminal His-tagged PCAF HAT domain (493 to 65... 33045661
Histone acetyltransferase p300 IC50 = 10000.0 nM 5.0 Inhibition of recombinant human N-terminal His-GST-tagged p300 (965 to 1810 resi... 31910017
Bos taurus IC50 = 12000.0 nM 4.92 In vitro inhibition of human recombinant IL-1-beta-induced breakdown of bovine c... 7932530

Literature References

PubMed DOI Target Context # Activities
21353783 10.1016/j.bmc.2011.01.063 Histone acetyltransferase KAT2B 2
21353783 10.1016/j.bmc.2011.01.063 SK-N-SH 2
- 10.1039/C4MD00245H Histone acetyltransferase KAT2B 2
- 10.1039/C4MD00245H Histone acetyltransferase KAT2A 2
- 10.1039/C4MD00245H CREB-binding protein 2
- 10.1039/C4MD00245H Histone acetyltransferase p300 2
33045661 10.1016/j.ejmech.2020.112861 HL-60 1
7932530 10.1021/jm00045a012 Bos taurus 1
33045661 10.1016/j.ejmech.2020.112861 Histone acetyltransferase KAT2A 1
33045661 10.1016/j.ejmech.2020.112861 Histone acetyltransferase KAT2B 1
31910017 10.1021/acs.jmedchem.9b01721 Histone acetyltransferase p300 1
30297119 10.1016/j.bmc.2018.07.048 Histone acetyltransferase KAT2A 1
30297119 10.1016/j.bmc.2018.07.048 CREB-binding protein 1
30297119 10.1016/j.bmc.2018.07.048 Histone acetyltransferase KAT2B 1
30297119 10.1016/j.bmc.2018.07.048 Histone acetyltransferase p300 1
- 10.1039/C4MD00245H Unchecked 1
- 10.1039/C4MD00245H HL-60 1
- 10.1039/C4MD00245H LNCaP 1
- 10.1039/C4MD00245H Histone acetyltransferase KAT8 1
21353783 10.1016/j.bmc.2011.01.063 MCF7 1

Data from ChEMBL 36 via Core Engine