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Compound Detail

CHEMBL3904546

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Cn1cc(-c2ccccc2NCC2CC2)c2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3904546
Phase Preclinical
Structure Type MOL
InChI Key MRCQYKPXQDZOEG-UHFFFAOYSA-N
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
3.36
ALogP
3
HBA
2
HBD
49.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O
MW 293.37
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.43

Activity Summary

Ki 5 meas. best 6.39
EC50 1 meas. best 5.85
IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 6.39 6.27 404.0 5
MX1
CHEMBL613704
 EC50 5.85 5.85 1400.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Ki = 404.0 nM 6.39 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 404.0 nM 6.39 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 625.0 nM 6.2 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 625.0 nM 6.2 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 680.0 nM 6.17 Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids)... 29678460
MX1 EC50 = 1400.0 nM 5.85 Antiproliferative activity against human MX1 cells incubated for 72 hrs by cell-... 29678460
Bromodomain-containing protein 4 IC50 = 1900.0 nM 5.72 Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR... 29678460

Literature References

PubMed DOI Target Context # Activities
29678460 10.1016/j.bmcl.2018.04.020 Bromodomain-containing protein 4 2
29678460 10.1016/j.bmcl.2018.04.020 MX1 1

Data from ChEMBL 36 via Core Engine