Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4164015

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4164015
Phase Preclinical
Structure Type MOL
InChI Key ONTCKBVHGQBHTF-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
6.16
ALogP
5
HBA
2
HBD
92.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23N5O2
MW 437.50
Aromatic Rings 6
Heavy Atoms 33
NP-Likeness -0.52

Activity Summary

Ki 8 meas. best 9.19
IC50 5 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 9.19 8.74 0.7 2
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 9.1 8.78 0.8 3
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 8.77 8.61 1.7 3
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.72 8.38 1.9 3
MV4-11
CHEMBL613835
 IC50 8.7 8.7 2.0 1
MOLM-13
CHEMBL3706572
 IC50 7.7 7.7 20.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Mus musculus
T1/2 1.0 hr Rattus norvegicus
T1/2 0.15 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 Ki = 0.65 nM 9.19 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 0.8 nM 9.1 Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1... 30015487
Bromodomain-containing protein 4 Ki = 0.8 nM 9.1 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
Bromodomain-containing protein 2 Ki = 1.7 nM 8.77 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 IC50 = 1.9 nM 8.72 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
MV4-11 IC50 = 2.0 nM 8.7 Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay 28463487
Bromodomain-containing protein 2 Ki = 2.7 nM 8.57 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 3.2 nM 8.49 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 3 Ki = 5.1 nM 8.29 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 IC50 = 6.1 nM 8.21 Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1... 30015487
Bromodomain-containing protein 4 IC50 = 6.1 nM 8.21 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
Bromodomain-containing protein 4 Ki = 7.3 nM 8.14 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
MOLM-13 IC50 = 20.0 nM 7.7 Growth inhibition of human MOLM13 cells after 4 days by WST-8 assay 28463487

Literature References

PubMed DOI Target Context # Activities
28463487 10.1021/acs.jmedchem.7b00193 Bromodomain-containing protein 4 4
28463487 10.1021/acs.jmedchem.7b00193 ADMET 3
30015487 10.1021/acs.jmedchem.8b00483 Bromodomain-containing protein 4 2
28463487 10.1021/acs.jmedchem.7b00193 MV4-11 1
28463487 10.1021/acs.jmedchem.7b00193 MOLM-13 1

Data from ChEMBL 36 via Core Engine