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Compound Detail

CHEMBL4854042

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CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)n([C@@H](C)c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854042
Phase Preclinical
Structure Type MOL
InChI Key LEXSRVMWXAFLMV-BPUTZDHNSA-N
5
Targets
8
Activities
1
Assay Types
9
PK Parameters
11
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
1.89
ALogP
5
HBA
3
HBD
96.2
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 C20H26N4O3
MW 370.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.93

Activity Summary

IC50 8 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.1 7.1 79.4 1
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 7.1 7.1 79.4 1
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 7.1 5.85 79.4 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 6.6 5.6 251.2 2
Unchecked
CHEMBL612545
 IC50 4.1 4.1 79432.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.0 mL.min-1.kg-1 Canis lupus familiaris
F 58.0 % Rattus norvegicus
F 30.0 % Canis lupus familiaris
Fu 0.44 - Homo sapiens
Fu 0.51 - Rattus norvegicus
Fu 0.51 - Canis lupus familiaris
T1/2 1.3 hr Rattus norvegicus
T1/2 9.0 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 = 79.43 nM 7.1 Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u... 34255512
Bromodomain-containing protein 3 IC50 = 79.43 nM 7.1 Binding affinity to 6His-Thr-BRD3 (1 to 435 residues) BD2 domain Y348A or Y73A m... 34255512
Bromodomain testis-specific protein IC50 = 79.43 nM 7.1 Binding affinity to 6His-FLAG-Tev-BRDT (1 to 397 residues) BD2 domain Y309A or Y... 34255512
Bromodomain-containing protein 2 IC50 = 251.19 nM 6.6 Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD2 domain Y386A or Y113A ... 34255512
Bromodomain-containing protein 2 IC50 = 25118.86 nM 4.6 Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD1 domain (unknown origin... 34255512
Bromodomain-containing protein 3 IC50 = 25118.86 nM 4.6 Binding affinity to 6His-Thr-BRD3 (1 to 435 residues) BD1 domain (unknown origin... 34255512
Unchecked IC50 = 79432.82 nM 4.1 Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain Y97A mutant (un... 34255512

Literature References

PubMed DOI Target Context # Activities
34255512 10.1021/acs.jmedchem.1c00365 ADMET 21
34255512 10.1021/acs.jmedchem.1c00365 No relevant target 4
34255512 10.1021/acs.jmedchem.1c00365 Unchecked 2
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