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Compound Detail

CHEMBL3897393

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CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@H]2CCOC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3897393
Phase Preclinical
Structure Type MOL
InChI Key NKOJNOBJGYTLLZ-KRWDZBQOSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
3.03
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25FN6O2
MW 424.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.91

Activity Summary

IC50 5 meas. best 7.7
EC50 2 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CREB-binding protein
CHEMBL5747
 IC50 7.7 7.25 20.0 3
CREB-binding protein
CHEMBL5747
 EC50 6.04 6.04 910.0 1
CREB-binding protein/Histone acetyltransferase p300
CHEMBL3883300
 EC50 5.72 5.72 1900.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.26 5.075 5490.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CREB-binding protein IC50 = 20.0 nM 7.7 Displacement of biotinylated histone H3K14 peptide ligand from human recombinant... 28892380
CREB-binding protein IC50 = 22.0 nM 7.66 TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and pu... -
CREB-binding protein IC50 = 410.0 nM 6.39 Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated ... 28892380
CREB-binding protein EC50 = 910.0 nM 6.04 Inhibition of CBP in human MV-4-11 cells assessed as decrease in MYC expression ... 28892380
CREB-binding protein/Histone acetyltransferase p300 EC50 = 1900.0 nM 5.72 Inhibition of CBP/EP300 in human MV4-11 cells assessed as inhibition of MYC expr... 27682507
Bromodomain-containing protein 4 IC50 = 5490.0 nM 5.26 AlphaLisa Binding Assay: His/Flag epitope tagged BRD4 BD142-168 was cloned, expr... -
Bromodomain-containing protein 4 IC50 = 13000.0 nM 4.89 Displacement of biotinylated histone H3K14 peptide ligand from human recombinant... 28892380

Literature References

PubMed DOI Target Context # Activities
28892380 10.1021/acs.jmedchem.7b00796 CREB-binding protein 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5096127 Schistosoma mansoni 2
27682507 10.1021/acs.jmedchem.6b01022 CREB-binding protein/Histone acetyltransferase p300 1
28892380 10.1021/acs.jmedchem.7b00796 Bromodomain-containing protein 4 1
28892380 10.1021/acs.jmedchem.7b00796 Unchecked 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.6019/EOS300033 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine