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Compound Detail

CHEMBL5083660

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Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCN(CCN(C)C)CC3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5083660
Phase Preclinical
Structure Type MOL
InChI Key PIKWYDHWUKSWAQ-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
4.26
ALogP
7
HBA
0
HBD
59.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N6O
MW 434.59
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.54

Activity Summary

Kd 9 meas. best 7.92
IC50 3 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 7.92 7.67 12.0 3
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 7.82 7.21 15.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 7.7 7.105 20.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 7.66 7.18 22.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.86 6.28 137.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 11.9 mL.min-1.g-1 Homo sapiens
Fu 0.14 - Homo sapiens
T1/2 1.95 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Kd = 12.0 nM 7.92 Binding affinity to human partial length BRD4 BD1 expressed in bacterial express... 34236185
Bromodomain-containing protein 4 Kd = 12.0 nM 7.92 Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant ... 34236185
Bromodomain testis-specific protein Kd = 15.0 nM 7.82 Binding affinity to human partial length BRDT BD1 expressed in bacterial express... 34236185
Bromodomain-containing protein 3 Kd = 20.0 nM 7.7 Binding affinity to human partial length BRD3 BD1 expressed in bacterial express... 34236185
Bromodomain-containing protein 2 Kd = 22.0 nM 7.66 Binding affinity to human partial length BRD2 BD1 expressed in bacterial express... 34236185
Bromodomain-containing protein 4 Kd = 67.0 nM 7.17 Binding affinity to human partial length BRD4 BD2 expressed in bacterial express... 34236185
Bromodomain-containing protein 4 IC50 = 137.0 nM 6.86 Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method 34236185
Bromodomain-containing protein 2 Kd = 200.0 nM 6.7 Binding affinity to human partial length BRD2 BD2 expressed in bacterial express... 34236185
Bromodomain testis-specific protein Kd = 250.0 nM 6.6 Binding affinity to human partial length BRDT BD2 expressed in bacterial express... 34236185
Bromodomain-containing protein 3 Kd = 310.0 nM 6.51 Binding affinity to human partial length BRD3 BD2 expressed in bacterial express... 34236185
Bromodomain-containing protein 4 IC50 = 1020.0 nM 5.99 Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method 34236185
Bromodomain-containing protein 4 IC50 = 1020.0 nM 5.99 Inhibition of BRD4-BD2 (unknown origin) 35324195

Literature References

PubMed DOI Target Context # Activities
34236185 10.1021/acs.jmedchem.1c00933 Bromodomain-containing protein 4 5
34236185 10.1021/acs.jmedchem.1c00933 ADMET 3
34236185 10.1021/acs.jmedchem.1c00933 Unchecked 2
34236185 10.1021/acs.jmedchem.1c00933 Bromodomain-containing protein 2 2
34236185 10.1021/acs.jmedchem.1c00933 Bromodomain-containing protein 3 2
34236185 10.1021/acs.jmedchem.1c00933 Bromodomain testis-specific protein 2
34236185 10.1021/acs.jmedchem.1c00933 A549 1
34236185 10.1021/acs.jmedchem.1c00933 MM1.S 1
35324195 10.1021/acs.jmedchem.1c01835 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine