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Compound Detail

CHEMBL3978817

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Cn1cc(-c2cc(S(C)(=O)=O)ccc2NCC2CC2)c2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3978817
Phase Preclinical
Structure Type MOL
InChI Key GOKKCJVNYOPUCZ-UHFFFAOYSA-N
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
2.76
ALogP
5
HBA
2
HBD
84.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O3S
MW 371.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.90

Activity Summary

Ki 5 meas. best 8.05
EC50 1 meas. best 7.77
IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 8.05 7.958 8.9 5
MX1
CHEMBL613704
 EC50 7.77 7.77 17.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Ki = 8.9 nM 8.05 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 8.9 nM 8.05 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 12.6 nM 7.9 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 12.6 nM 7.9 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 13.0 nM 7.89 Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids)... 29678460
MX1 EC50 = 17.0 nM 7.77 Antiproliferative activity against human MX1 cells incubated for 72 hrs by cell-... 29678460
Bromodomain-containing protein 4 IC50 = 20.0 nM 7.7 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