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Compound Detail

CHEMBL3752296

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COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3752296
Phase Preclinical
Structure Type MOL
InChI Key FBGWKDHQIRVFSD-OAHLLOKOSA-N
2
Targets
24
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.02
ALogP
5
HBA
3
HBD
82.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N4O3
MW 408.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.60

Activity Summary

Kd 15 meas. best 6.5
IC50 9 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CREB-binding protein
CHEMBL5747
 IC50 6.5 6.46 316.2 8
CREB-binding protein
CHEMBL5747
 Kd 6.5 6.4343 316.2 7
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 6.0 5.9143 1000.0 7
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CREB-binding protein IC50 = 316.23 nM 6.5 Inhibition of human CREBBP 34255515
CREB-binding protein Kd = 316.23 nM 6.5 Binding affinity to human CREBBP bromodomain expressed in Escherichia coli BL21 ... 34255515
CREB-binding protein IC50 = 323.0 nM 6.49 Displacement of biotinylated H3-K56Ac from human CREBBP bromodomain by alpha scr... -
CREB-binding protein IC50 = 323.0 nM 6.49 Inhibition of CBP (unknown origin) by alphascreen assay 26572217
CREB-binding protein IC50 = 323.0 nM 6.49 Inhibition of CBP bromodomain (unknown origin) using H3K56Ac peptide as substrat... 29170712
CREB-binding protein IC50 = 323.0 nM 6.49 Inhibition of CBP (unknown origin) by AlphaScreen assay 33872011
CREB-binding protein IC50 = 323.0 nM 6.49 Inhibition of CREBBP (unknown origin) by alpha screen assay 34255515
CREB-binding protein IC50 = 323.0 nM 6.49 Inhibition of CBP (unknown origin) 36695774
CREB-binding protein Kd = 353.0 nM 6.45 Binding affinity to CBP (unknown origin) assessed as dissociation constant 36695774
CREB-binding protein Kd = 353.0 nM 6.45 Binding affinity to human CREBBP bromodomain expressed in Escherichia coli BL21 ... 34255515
CREB-binding protein Kd = 390.0 nM 6.41 Binding affinity to human CREBBP bromodomain by isothermal titration calorimetry -
CREB-binding protein Kd = 390.0 nM 6.41 Inhibition of human His6-tagged CREBBP expressed in competent Escherichia coli B... 26701186
CREB-binding protein Kd = 390.0 nM 6.41 Binding affinity to CBP (unknown origin) by isothermal titration calorimetric an... 26572217
CREB-binding protein Kd = 390.0 nM 6.41 Binding affinity to CBP bromodomain (unknown origin) by isothermal titration cal... 29170712
CREB-binding protein IC50 = 580.0 nM 6.24 Displacement of biotinylated ligand from CBP (unknown origin) by TR-FRET assay 27682507
Bromodomain-containing protein 4 Kd = 1010.0 nM 6.0 Binding affinity to human BRD4 bromodomain 1 assessed as dissociation constant b... 34255515
Bromodomain-containing protein 4 Kd = 1000.0 nM 6.0 Binding affinity to human BRD4 bromodomain 1 34255515
Bromodomain-containing protein 4 Kd = 1010.0 nM 6.0 Binding affinity to BRD4 bromodomain 1 (unknown origin) assessed as dissociation... 36695774
Bromodomain-containing protein 4 Kd = 1400.0 nM 5.85 Binding affinity to BRD4 bromodomain-1 (unknown origin) by isothermal titration ... -
Bromodomain-containing protein 4 Kd = 1400.0 nM 5.85 Inhibition of human BRD4 by isothermal titration calorimetry 26701186

Literature References

PubMed DOI Target Context # Activities
34255515 10.1021/acs.jmedchem.1c00348 CREB-binding protein 5
34255515 10.1021/acs.jmedchem.1c00348 Bromodomain-containing protein 4 3
36695774 10.1021/acs.jmedchem.2c01638 CREB-binding protein 2
26572217 10.1021/acs.jmedchem.5b01514 CREB-binding protein 2
27682507 10.1021/acs.jmedchem.6b01022 CREB-binding protein 2
- 10.1039/C5MD00209E CREB-binding protein 2
29170712 10.1039/C6MD00373G CREB-binding protein 2
27682507 10.1021/acs.jmedchem.6b01022 Bromodomain-containing protein 4 1
36695774 10.1021/acs.jmedchem.2c01638 Bromodomain-containing protein 4 1
34255515 10.1021/acs.jmedchem.1c00348 Unchecked 1
33872011 10.1021/acs.jmedchem.0c02232 CREB-binding protein 1
29170712 10.1039/C6MD00373G Bromodomain-containing protein 4 1
27682507 10.1021/acs.jmedchem.6b01022 CREB-binding protein/Histone acetyltransferase p300 1
26701186 10.1021/acs.jmedchem.5b01502 Bromodomain-containing protein 4 1
26701186 10.1021/acs.jmedchem.5b01502 CREB-binding protein 1
- 10.1039/C5MD00209E Unchecked 1
- 10.1039/C5MD00209E Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine