Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4097025

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097025
Phase Preclinical
Structure Type MOL
InChI Key CQCWHSDMJBAGDC-UHFFFAOYSA-N
4
Targets
11
Activities
3
Assay Types
20
PK Parameters
20
Publications
0
Known Names

Molecular Properties

525.6
MW (Da)
4.35
ALogP
7
HBA
1
HBD
80.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C27H33F2N7O2
MW 525.60
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.66

Activity Summary

IC50 7 meas. best 9.03
Kd 3 meas. best 9.05
EC50 1 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CREB-binding protein
CHEMBL5747
 Kd 9.05 9.05 0.9 1
CREB-binding protein
CHEMBL5747
 IC50 9.03 8.3367 0.9 3
Histone acetyltransferase p300
CHEMBL3784
 IC50 8.92 8.92 1.2 1
Histone acetyltransferase p300
CHEMBL3784
 Kd 8.92 8.92 1.2 1
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.34 8.34 4.6 1
CREB-binding protein
CHEMBL5747
 EC50 8.18 8.18 6.6 1
Peregrin
CHEMBL3132741
 IC50 5.34 5.34 4600.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.29 5.105 5100.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 3416.4 ng.hr.mL-1 Mus musculus
AUC 8409.6 ng.hr.mL-1 Rattus norvegicus
AUC 23126.4 ng.hr.mL-1 Canis lupus familiaris
AUC 1314.0 ng.hr.mL-1 Macaca fascicularis
CL 18.0 mL.min-1.kg-1 Macaca fascicularis
CL 4.8 mL.min-1.kg-1 Canis lupus familiaris
CL 3.8 mL.min-1.kg-1 Rattus norvegicus
CL 5.2 mL.min-1.kg-1 Mus musculus
Cmax 8300.0 nM Canis lupus familiaris
Cmax 1900.0 nM Macaca fascicularis
Cmax 4100.0 nM Rattus norvegicus
Cmax 23000.0 nM Mus musculus
F 28.0 % Macaca fascicularis
F 100.0 % Canis lupus familiaris
F 37.0 % Rattus norvegicus
F 73.0 % Mus musculus
T1/2 0.72 hr Macaca fascicularis
T1/2 4.7 hr Canis lupus familiaris
T1/2 3.7 hr Rattus norvegicus
T1/2 1.4 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CREB-binding protein Kd = 0.9 nM 9.05 Binding affinity to CBP (unknown origin) assessed as dissociation constant by IT... 38477974
CREB-binding protein IC50 = 0.94 nM 9.03 Displacement of biotinylated histone H3K14 peptide ligand from human recombinant... 28892380
Histone acetyltransferase p300 IC50 = 1.2 nM 8.92 Displacement of biotinylated histone H3K14 peptide ligand from human recombinant... 28892380
Histone acetyltransferase p300 Kd = 1.2 nM 8.92 Binding affinity to p300 (unknown origin) assessed as dissociation constant by I... 38477974
Bromodomain-containing protein 4 Kd = 4.6 nM 8.34 Binding affinity to BRD4 (unknown origin) assessed as dissociation constant by I... 38477974
CREB-binding protein IC50 = 6.2 nM 8.21 Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated ... 28892380
CREB-binding protein EC50 = 6.6 nM 8.18 Inhibition of CBP in human MV-4-11 cells assessed as decrease in MYC expression ... 28892380
CREB-binding protein IC50 = 17.0 nM 7.77 Inhibition of CBP in human PBMC derived naive CD4-positive T cells assessed as d... 28892380
Peregrin IC50 = 4600.0 nM 5.34 Displacement of biotinylated histone H3K14 peptide ligand from human recombinant... 28892380
Bromodomain-containing protein 4 IC50 = 5100.0 nM 5.29 Displacement of biotinylated histone H3K14 peptide ligand from human recombinant... 28892380
Bromodomain-containing protein 4 IC50 = 12000.0 nM 4.92 Displacement of biotinylated histone H3K14 peptide ligand from human recombinant... 28892380

Literature References

PubMed DOI Target Context # Activities
28892380 10.1021/acs.jmedchem.7b00796 Mus musculus 11
28892380 10.1021/acs.jmedchem.7b00796 CREB-binding protein 10
28892380 10.1021/acs.jmedchem.7b00796 Rattus norvegicus 7
28892380 10.1021/acs.jmedchem.7b00796 Cynomolgus monkey 6
28892380 10.1021/acs.jmedchem.7b00796 Unchecked 6
28892380 10.1021/acs.jmedchem.7b00796 Plasma 6
28892380 10.1021/acs.jmedchem.7b00796 Canis familiaris 6
28892380 10.1021/acs.jmedchem.7b00796 ADMET 3
28892380 10.1021/acs.jmedchem.7b00796 Bromodomain-containing protein 4 2
28892380 10.1021/acs.jmedchem.7b00796 Transcription initiation factor TFIID subunit 1 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 HEK-293T 2
28892380 10.1021/acs.jmedchem.7b00796 Cytochrome P450 2C9 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
28892380 10.1021/acs.jmedchem.7b00796 Cytochrome P450 1A2 1
28892380 10.1021/acs.jmedchem.7b00796 No relevant target 1
28892380 10.1021/acs.jmedchem.7b00796 Histone acetyltransferase KAT2B 1
28892380 10.1021/acs.jmedchem.7b00796 Histone acetyltransferase KAT2A 1
28892380 10.1021/acs.jmedchem.7b00796 Peregrin 1

Data from ChEMBL 36 via Core Engine