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Compound Detail

CHEMBL4861542

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CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc(Cc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861542
Phase Preclinical
Structure Type MOL
InChI Key HJJSDEMGKRTLIU-VQFNDLOPSA-N
2
Targets
3
Activities
1
Assay Types
13
PK Parameters
4
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
1.41
ALogP
4
HBA
2
HBD
80.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O3
MW 351.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.40

Activity Summary

IC50 3 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.3 5.95 50.1 2
Blood
CHEMBL613416
 IC50 6.6 6.6 251.2 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.4 mL.min-1.g-1 Rattus norvegicus
CL 0.76 mL.min-1.g-1 Canis lupus familiaris
CL 0.45 mL.min-1.g-1 Homo sapiens
CL 22.0 mL.min-1.kg-1 Rattus norvegicus
CL 43.0 mL.min-1.kg-1 Canis lupus familiaris
CL 168.0 mL.min-1.kg-1 Rattus norvegicus
CL 122.0 mL.min-1.kg-1 Canis lupus familiaris
F 62.0 % Rattus norvegicus
F 10.0 % Canis lupus familiaris
Fu 0.131 - Rattus norvegicus
Fu 0.352 - Canis lupus familiaris
T1/2 0.3 hr Rattus norvegicus
T1/2 0.4 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 50.12 nM 7.3 Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD... 34232650
Blood IC50 = 251.19 nM 6.6 Inhibition of LPS-induced MCP1 production in human whole blood preincubated for ... 34232650
Bromodomain-containing protein 4 IC50 = 25118.86 nM 4.6 Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD... 34232650

Literature References

PubMed DOI Target Context # Activities
34232650 10.1021/acs.jmedchem.0c02155 ADMET 17
34232650 10.1021/acs.jmedchem.0c02155 Bromodomain-containing protein 4 3
34232650 10.1021/acs.jmedchem.0c02155 No relevant target 2
34232650 10.1021/acs.jmedchem.0c02155 Blood 1

Data from ChEMBL 36 via Core Engine