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Compound Detail

CHEMBL1795624

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O=c1c2cccnc2sn1Cc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1795624
Phase Preclinical
Structure Type MOL
InChI Key UQVNCGIZTSUQOC-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

310.3
MW (Da)
3.53
ALogP
4
HBA
0
HBD
34.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9F3N2OS
MW 310.30
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.46

Activity Summary

IC50 10 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CREB-binding protein
CHEMBL5747
 IC50 5.54 5.54 2850.0 2
Histone acetyltransferase p300
CHEMBL3784
 IC50 5.23 5.23 5920.0 2
Histone acetyltransferase KAT2B
CHEMBL5500
 IC50 4.59 4.59 25500.0 1
Histone acetyltransferase KAT2A
CHEMBL5501
 IC50 4.06 4.06 87360.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CREB-binding protein IC50 = 2850.0 nM 5.54 Inhibition of recombinant human CBP using biotinylated histone H3 (1 to 21 amino... -
CREB-binding protein IC50 = 2850.0 nM 5.54 Inhibition of N-terminal GST-tagged human CBP HAT(1319 to 1710 residues) express... 33045661
Histone acetyltransferase p300 IC50 = 5920.0 nM 5.23 Inhibition of recombinant human p300 using biotinylated histone H3 (1 to 21 amin... -
Histone acetyltransferase p300 IC50 = 5920.0 nM 5.23 Inhibition of N-terminal His-tagged human p300 HAT (1319 to 1710 residues) expre... 33045661
Histone acetyltransferase KAT2B IC50 = 25500.0 nM 4.59 Inhibition of histone acetylase activity of human recombinant PCAF expressed in ... 21353783
Histone acetyltransferase KAT2A IC50 = 87360.0 nM 4.06 Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 ami... -
Histone acetyltransferase KAT2A IC50 = 87360.0 nM 4.06 Inhibition of recombinant human C-terminal FLAG-tagged GCN5 HAT domain (362 to 8... 33045661

Literature References

PubMed DOI Target Context # Activities
21353783 10.1016/j.bmc.2011.01.063 Histone acetyltransferase KAT2B 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
21353783 10.1016/j.bmc.2011.01.063 SK-N-SH 1
21353783 10.1016/j.bmc.2011.01.063 HCT-116 1
21353783 10.1016/j.bmc.2011.01.063 MCF7 1
- 10.1039/C4MD00245H Histone acetyltransferase KAT8 1
- 10.1039/C4MD00245H LNCaP 1
- 10.1039/C4MD00245H HL-60 1
33045661 10.1016/j.ejmech.2020.112861 Histone acetyltransferase KAT2B 1
33045661 10.1016/j.ejmech.2020.112861 Histone acetyltransferase KAT2A 1
33045661 10.1016/j.ejmech.2020.112861 CREB-binding protein 1
33045661 10.1016/j.ejmech.2020.112861 Histone acetyltransferase p300 1
33045661 10.1016/j.ejmech.2020.112861 HL-60 1

Data from ChEMBL 36 via Core Engine