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Compound Detail

CHEMBL4865767

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CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)c([C@@H](C)c2ccccc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4865767
Phase Preclinical
Structure Type MOL
InChI Key BRAMSTZRKUJRKS-BPUTZDHNSA-N
5
Targets
9
Activities
1
Assay Types
9
PK Parameters
11
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
2.82
ALogP
4
HBA
3
HBD
91.6
PSA (Ų)
0.75
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 C21H26N2O4
MW 370.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.35

Activity Summary

IC50 9 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.7 7.7 19.9 1
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 7.6 6.0 25.1 2
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 7.5 6.25 31.6 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 7.3 6.0 50.1 2
Unchecked
CHEMBL612545
 IC50 4.6 4.6 25118.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.9 mL.min-1.kg-1 Canis lupus familiaris
F 72.0 % Rattus norvegicus
F 84.0 % Canis lupus familiaris
Fu 0.33 - Homo sapiens
Fu 0.36 - Rattus norvegicus
Fu 0.26 - Canis lupus familiaris
T1/2 1.3 hr Rattus norvegicus
T1/2 5.2 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 = 19.95 nM 7.7 Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u... 34255512
Bromodomain testis-specific protein IC50 = 25.12 nM 7.6 Binding affinity to 6His-FLAG-Tev-BRDT (1 to 397 residues) BD2 domain Y309A or Y... 34255512
Bromodomain-containing protein 3 IC50 = 31.62 nM 7.5 Binding affinity to 6His-Thr-BRD3 (1 to 435 residues) BD2 domain Y348A or Y73A m... 34255512
Bromodomain-containing protein 2 IC50 = 50.12 nM 7.3 Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD2 domain Y386A or Y113A ... 34255512
Bromodomain-containing protein 3 IC50 = 10000.0 nM 5.0 Binding affinity to 6His-Thr-BRD3 (1 to 435 residues) BD1 domain (unknown origin... 34255512
Bromodomain-containing protein 2 IC50 = 19952.62 nM 4.7 Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD1 domain (unknown origin... 34255512
Unchecked IC50 = 25118.86 nM 4.6 Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain Y97A mutant (un... 34255512
Bromodomain testis-specific protein IC50 = 39810.72 nM 4.4 Binding affinity to 6His-FLAG-Tev-BRDT (1 to 397 residues) BD1 domain (unknown o... 34255512

Literature References

PubMed DOI Target Context # Activities
34255512 10.1021/acs.jmedchem.1c00365 ADMET 18
34255512 10.1021/acs.jmedchem.1c00365 No relevant target 4
34255512 10.1021/acs.jmedchem.1c00365 Unchecked 3
34255512 10.1021/acs.jmedchem.1c00365 Bromodomain-containing protein 2 2
34255512 10.1021/acs.jmedchem.1c00365 Bromodomain-containing protein 3 2
34255512 10.1021/acs.jmedchem.1c00365 Bromodomain testis-specific protein 2
34255512 10.1021/acs.jmedchem.1c00365 Bromodomain-containing protein 4 1
34255512 10.1021/acs.jmedchem.1c00365 Cytochrome P450 3A4 1
34255512 10.1021/acs.jmedchem.1c00365 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34255512 10.1021/acs.jmedchem.1c00365 Bile salt export pump 1
34255512 10.1021/acs.jmedchem.1c00365 Blood 1

Data from ChEMBL 36 via Core Engine