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Compound Detail

CHEMBL1795618

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O=c1c2cccnc2sn1Cc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1795618
Phase Preclinical
Structure Type MOL
InChI Key ZZYITALJJVTZJX-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

276.8
MW (Da)
3.16
ALogP
4
HBA
0
HBD
34.9
PSA (Ų)
0.72
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 C13H9ClN2OS
MW 276.75
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.50

Activity Summary

IC50 7 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CREB-binding protein
CHEMBL5747
 IC50 5.71 5.71 1950.0 2
Histone acetyltransferase p300
CHEMBL3784
 IC50 5.24 5.24 5740.0 1
Histone acetyltransferase KAT2B
CHEMBL5500
 IC50 4.76 4.76 17450.0 2
Histone acetyltransferase KAT2A
CHEMBL5501
 IC50 4.05 4.05 89900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CREB-binding protein IC50 = 1950.0 nM 5.71 Inhibition of KAT3A (1319 to 1710) (unknown origin) using biotinylated histone H... -
CREB-binding protein IC50 = 1950.0 nM 5.71 Inhibition of recombinant human CBP using biotinylated histone H3 (1 to 21 amino... -
Histone acetyltransferase p300 IC50 = 5740.0 nM 5.24 Inhibition of recombinant human p300 using biotinylated histone H3 (1 to 21 amin... -
Histone acetyltransferase KAT2B IC50 = 17500.0 nM 4.76 Inhibition of histone acetylase activity of human recombinant PCAF expressed in ... 21353783
Histone acetyltransferase KAT2B IC50 = 17450.0 nM 4.76 Inhibition of recombinant human KAT2B catalytic domain using biotinylated histon... -
Histone acetyltransferase KAT2A IC50 = 89900.0 nM 4.05 Inhibition of KAT2A (362 to 837) (unknown origin) using biotinylated histone H3 ... -
Histone acetyltransferase KAT2A IC50 = 89910.0 nM 4.05 Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 ami... -

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/C2MD00211F Histone acetyltransferase KAT2A 1
- 10.1039/C2MD00211F CREB-binding protein 1
- 10.1039/C2MD00211F Histone acetyltransferase p300 1
- 10.1039/C4MD00245H Histone acetyltransferase KAT8 1

Data from ChEMBL 36 via Core Engine