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Compound Detail

CHEMBL4869149

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CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4869149
Phase Preclinical
Structure Type MOL
InChI Key FNHHVPPSBFQMEL-HURDOVMISA-N
6
Targets
18
Activities
1
Assay Types
11
PK Parameters
8
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
2.24
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O4
MW 406.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.29

Activity Summary

IC50 18 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 9.0 6.8 1.0 4
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 8.9 6.75 1.3 4
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 8.8 6.6 1.6 4
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 8.6 6.55 2.5 4
Blood
CHEMBL613416
 IC50 7.8 7.8 15.8 1
Unchecked
CHEMBL612545
 IC50 7.7 7.7 19.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.0 mL.min-1.g-1 Rattus norvegicus
CL 0.7 mL.min-1.g-1 Canis lupus familiaris
CL 0.5 mL.min-1.g-1 Homo sapiens
CL 55.0 mL.min-1.kg-1 Rattus norvegicus
CL 260.0 mL.min-1.kg-1 Rattus norvegicus
CL 5.0 mL.min-1.kg-1 Canis lupus familiaris
CL 24.0 mL.min-1.kg-1 Canis lupus familiaris
F 32.0 % Rattus norvegicus
F 64.0 % Canis lupus familiaris
T1/2 2.9 hr Canis lupus familiaris
T1/2 0.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 1.0 nM 9.0 Inhibition of recombinant human BRD4 BD2 (333 to 460 residues) expressed in bact... 34260229
Bromodomain-containing protein 3 IC50 = 1.259 nM 8.9 Inhibition of recombinant human BRD3 BD2 (306 to 416 residues) expressed in bact... 34260229
Bromodomain testis-specific protein IC50 = 1.585 nM 8.8 Inhibition of recombinant human BRDT BD2 (250 to 382 residues) expressed in bact... 34260229
Bromodomain-containing protein 2 IC50 = 2.512 nM 8.6 Inhibition of recombinant human BRD2 BD2 (348 to 455 residues) expressed in bact... 34260229
Bromodomain-containing protein 3 IC50 = 6.31 nM 8.2 Inhibition of 6His-Thr-BRD3 (1 to 435 residues) BD2 domain Y348A or Y73A mutant ... 34260229
Bromodomain testis-specific protein IC50 = 7.943 nM 8.1 Inhibition of 6His-FLAG-Tev-BRDT (1 to 397 residues) BD2 domain Y309A or Y66A mu... 34260229
Bromodomain-containing protein 2 IC50 = 10.0 nM 8.0 Inhibition of 6His-Thr-BRD2 (1 to 473 residues) BD2 domain Y386A or Y113A mutant... 34260229
Bromodomain-containing protein 4 IC50 = 12.59 nM 7.9 Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown... 34260229
Blood IC50 = 15.85 nM 7.8 Inhibition of LPS-induced MCP1 production in human whole blood incubated for 30 ... 34260229
Unchecked IC50 = 19.95 nM 7.7 Inhibition of LPS-induced MCP1 production in human PBMC cells incubated for 30 m... 34260229
Bromodomain-containing protein 4 IC50 = 3162.28 nM 5.5 Inhibition of recombinant human BRD4 BD1 (44 to 168 residues) expressed in bacte... 34260229
Bromodomain-containing protein 3 IC50 = 3981.07 nM 5.4 Inhibition of recombinant human BRD3 BD1 (24 to 144 residues) expressed in bacte... 34260229
Bromodomain-containing protein 2 IC50 = 10000.0 nM 5.0 Inhibition of recombinant human BRD2 BD1 (71 to 194 residues) expressed in bacte... 34260229
Bromodomain testis-specific protein IC50 = 15848.93 nM 4.8 Inhibition of recombinant human BRDT BD1 (21 to 137 residues) expressed in bacte... 34260229
Bromodomain-containing protein 4 IC50 = 15848.93 nM 4.8 Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incu... 34260229
Bromodomain testis-specific protein IC50 = 19952.62 nM 4.7 Inhibition of 6His-FLAG-Tev-BRDT (1 to 397 residues) BD1 domain (unknown origin)... 34260229
Bromodomain-containing protein 2 IC50 = 25118.86 nM 4.6 Inhibition of 6His-Thr-BRD2 (1 to 473 residues) BD1 domain (unknown origin) incu... 34260229
Bromodomain-containing protein 3 IC50 = 31622.78 nM 4.5 Inhibition of 6His-Thr-BRD3 (1 to 435 residues) BD1 domain (unknown origin) incu... 34260229

Literature References

PubMed DOI Target Context # Activities
34260229 10.1021/acs.jmedchem.1c00344 ADMET 15
34260229 10.1021/acs.jmedchem.1c00344 Unchecked 9
34260229 10.1021/acs.jmedchem.1c00344 Bromodomain-containing protein 2 4
34260229 10.1021/acs.jmedchem.1c00344 Bromodomain testis-specific protein 4
34260229 10.1021/acs.jmedchem.1c00344 Bromodomain-containing protein 4 4
34260229 10.1021/acs.jmedchem.1c00344 Bromodomain-containing protein 3 4
34260229 10.1021/acs.jmedchem.1c00344 No relevant target 3
34260229 10.1021/acs.jmedchem.1c00344 Blood 1

Data from ChEMBL 36 via Core Engine