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Compound Detail

CHEMBL4438171

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COCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(N3CCOCC3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438171
Phase Preclinical
Structure Type MOL
InChI Key DDSHVVXWYKDTTQ-UHFFFAOYSA-N
4
Targets
13
Activities
2
Assay Types
17
PK Parameters
11
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
2.38
ALogP
8
HBA
0
HBD
70.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N4O4
MW 426.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.16

Activity Summary

IC50 12 meas. best 8.1
Kd 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.3 8.3 5.0 1
C-C motif chemokine 2
CHEMBL1649052
 IC50 8.1 7.85 7.9 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.9 7.4843 12.6 7
Blood
CHEMBL613416
 IC50 7.7 7.65 19.9 2
Bromodomain adjacent to zinc finger domain protein 2A
CHEMBL3108642
 IC50 4.2 4.2 63095.7 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3618.0 ng.hr.mL-1 Mus musculus
AUC 2614.0 ng.hr.mL-1 Rattus norvegicus
AUC 26973.0 ng.hr.mL-1 Rattus norvegicus
AUC 12503.0 ng.hr.mL-1 Canis lupus familiaris
CL 17.0 mL.min-1.kg-1 Rattus norvegicus
CL 24.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.5 mL.min-1.kg-1 Canis lupus familiaris
CL 2.0 mL.min-1.kg-1 Canis lupus familiaris
F 5.3 % Canis lupus familiaris
F 94.0 % Rattus norvegicus
F 93.0 % Rattus norvegicus
Fu 0.69 - Rattus norvegicus
Fu 0.5 - Canis lupus familiaris
Fu 0.72 - Homo sapiens
Fu 7.2 - Mus musculus
T1/2 3.8 hr Rattus norvegicus
T1/2 0.9 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Kd = 5.012 nM 8.3 Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-termina... 31904959
C-C motif chemokine 2 IC50 = 7.943 nM 8.1 Inhibition of MCP-1 in LPS-stimulated human PBMC cells pretreated with compound ... 37736196
Bromodomain-containing protein 4 IC50 = 12.59 nM 7.9 Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-termina... 31904959
Bromodomain-containing protein 4 IC50 = 12.59 nM 7.9 Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay 36378954
Bromodomain-containing protein 4 IC50 = 12.59 nM 7.9 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 37736196
Bromodomain-containing protein 4 IC50 = 13.0 nM 7.89 Inhibition of recombinant human 6His-BRD4 (1 to 477 residues) BD2 domain Y390A m... 34928151
Blood IC50 = 19.95 nM 7.7 Inhibition of LPS-induced IL6 production in human whole blood preincubated for 3... 31904959
Blood IC50 = 25.12 nM 7.6 Inhibition of LPS-induced MCP1 production in human whole blood preincubated for ... 31904959
C-C motif chemokine 2 IC50 = 25.12 nM 7.6 Inhibition of MCP-1 in LPS-stimulated human whole blood pretreated with compound... 37736196
Bromodomain-containing protein 4 IC50 = 25.12 nM 7.6 Inhibition of histone binding to BRD4 (unknown origin) expressed in HEK293 cells... 37736196
Bromodomain-containing protein 4 IC50 = 251.19 nM 6.6 Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay 36378954
Bromodomain-containing protein 4 IC50 = 251.19 nM 6.6 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 37736196
Bromodomain adjacent to zinc finger domain protein 2A IC50 = 63095.73 nM 4.2 Inhibition of BAZ2A (unknown origin) by TR-FRET assay 31904959

Literature References

PubMed DOI Target Context # Activities
31904959 10.1021/acs.jmedchem.9b01670 ADMET 27
37736196 10.1021/acsmedchemlett.3c00242 Bromodomain-containing protein 4 5
31904959 10.1021/acs.jmedchem.9b01670 Mus musculus 4
31904959 10.1021/acs.jmedchem.9b01670 Bromodomain-containing protein 4 2
31904959 10.1021/acs.jmedchem.9b01670 Blood 2
36378954 10.1021/acs.jmedchem.2c01102 Bromodomain-containing protein 4 2
37736196 10.1021/acsmedchemlett.3c00242 C-C motif chemokine 2 2
31904959 10.1021/acs.jmedchem.9b01670 No relevant target 1
31904959 10.1021/acs.jmedchem.9b01670 Bromodomain adjacent to zinc finger domain protein 2A 1
34928151 10.1021/acs.jmedchem.1c01803 Bromodomain-containing protein 4 1
38866424 10.1021/acs.jmedchem.4c00959 No relevant target 1

Data from ChEMBL 36 via Core Engine