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Compound Detail

CHEMBL4862372

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

Basic Information

ChEMBL ID CHEMBL4862372
Phase Preclinical
Structure Type MOL
InChI Key OJSKWCXPUVTNCF-UKOIWPHMSA-N
6
Targets
18
Activities
2
Assay Types
14
PK Parameters
9
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
1.66
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.77
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 C19H21N3O3
MW 339.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.26

Activity Summary

IC50 9 meas. best 8.0
Kd 9 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.9 7.0 1.3 2
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 8.7 6.65 2.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 8.3 6.75 5.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 8.0 6.3 10.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 8.0 6.2 10.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.9 6.25 12.6 2
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 7.6 6.1 25.1 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 7.4 5.9 39.8 2
Blood
CHEMBL613416
 IC50 6.8 6.8 158.5 1
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 Kd 5.51 5.51 3100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.8 mL.min-1.g-1 Rattus norvegicus
CL 0.81 mL.min-1.g-1 Canis lupus familiaris
CL 0.8 mL.min-1.g-1 Homo sapiens
CL 29.0 mL.min-1.kg-1 Rattus norvegicus
CL 32.0 mL.min-1.kg-1 Canis lupus familiaris
CL 96.0 mL.min-1.kg-1 Rattus norvegicus
CL 102.0 mL.min-1.kg-1 Canis lupus familiaris
F 34.0 % Rattus norvegicus
F 35.0 % Canis lupus familiaris
Fu 0.302 - Rattus norvegicus
Fu 0.229 - Homo sapiens
Fu 0.313 - Canis lupus familiaris
T1/2 2.0 hr Rattus norvegicus
T1/2 0.6 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 = 1.259 nM 8.9 Binding affinity to human partial length BRD4 BD 2 (K333 to E460 residues) expre... 34232650
Bromodomain testis-specific protein Kd = 1.995 nM 8.7 Binding affinity to human partial length BRDT BD 2 (K250 to E382 residues) expre... 34232650
Bromodomain-containing protein 3 Kd = 5.012 nM 8.3 Binding affinity to human partial length BRD3 BD 2 (G306 to P416 residues) expre... 34232650
Bromodomain-containing protein 3 IC50 = 10.0 nM 8.0 Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD3 BD2/BD... 34232650
Bromodomain-containing protein 2 Kd = 10.0 nM 8.0 Binding affinity to human partial length BRD2 BD 2 (E348 to D455 residues) expre... 34232650
Bromodomain-containing protein 4 IC50 = 12.59 nM 7.9 Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD... 34232650
Bromodomain testis-specific protein IC50 = 25.12 nM 7.6 Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRDT BD2/BD... 34232650
Bromodomain-containing protein 2 IC50 = 39.81 nM 7.4 Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD2 BD2/BD... 34232650
Blood IC50 = 158.49 nM 6.8 Inhibition of LPS-induced MCP1 production in human whole blood preincubated for ... 34232650
Transcription initiation factor TFIID subunit 1 Kd = 3100.0 nM 5.51 Binding affinity to TAF1 BD 2 (unknown origin) 34232650
Bromodomain-containing protein 3 Kd = 6309.57 nM 5.2 Binding affinity to human partial length BRD3 BD 1 (P24 to E144 residues) expres... 34232650
Bromodomain-containing protein 4 Kd = 7943.28 nM 5.1 Binding affinity to human partial length BRD4 BD 1 (N44 to E168 residues) expres... 34232650
Bromodomain testis-specific protein IC50 = 25118.86 nM 4.6 Displacement of Alexa Fluor 647 labelled ligand from 6His-FLAG-Tev-tagged BRDT B... 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
Bromodomain-containing protein 2 Kd = 25118.86 nM 4.6 Binding affinity to human partial length BRD2 BD 1 expressed in bacterial expres... 34232650
Bromodomain testis-specific protein Kd = 25118.86 nM 4.6 Binding affinity to human partial length BRDT BD 1 (N21 to E137 residues) expres... 34232650
Bromodomain-containing protein 2 IC50 = 39810.72 nM 4.4 Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD2 BD1/BD... 34232650
Bromodomain-containing protein 3 IC50 = 39810.72 nM 4.4 Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD3 BD1/BD... 34232650

Literature References

PubMed DOI Target Context # Activities
34232650 10.1021/acs.jmedchem.0c02155 ADMET 17
34232650 10.1021/acs.jmedchem.0c02155 Unchecked 7
34232650 10.1021/acs.jmedchem.0c02155 Bromodomain-containing protein 4 5
34232650 10.1021/acs.jmedchem.0c02155 Bromodomain-containing protein 2 4
34232650 10.1021/acs.jmedchem.0c02155 Bromodomain-containing protein 3 4
34232650 10.1021/acs.jmedchem.0c02155 Bromodomain testis-specific protein 4
34232650 10.1021/acs.jmedchem.0c02155 No relevant target 2
34232650 10.1021/acs.jmedchem.0c02155 Blood 1
34232650 10.1021/acs.jmedchem.0c02155 Transcription initiation factor TFIID subunit 1 1

Data from ChEMBL 36 via Core Engine