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Compound Detail

CHEMBL5220447

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COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC2)cc1

Basic Information

ChEMBL ID CHEMBL5220447
Phase Preclinical
Structure Type MOL
InChI Key CBHJIVVYJHGWTJ-LJQANCHMSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.02
ALogP
5
HBA
2
HBD
100.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O3
MW 419.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.41

Activity Summary

EC50 1 meas. best 7.1
IC50 1 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase p300
CHEMBL3784
IC50 9.6 9.6 0.3 1
CREB-binding protein/Histone acetyltransferase p300
CHEMBL3883300
EC50 7.1 7.1 79.4 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
36302181 10.1021/acs.jmedchem.2c00670 Histone acetyltransferase p300 1
36302181 10.1021/acs.jmedchem.2c00670 CREB-binding protein/Histone acetyltransferase p300 1
36302181 10.1021/acs.jmedchem.2c00670 No relevant target 1

Data from ChEMBL 36 via Core Engine