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Compound Detail

CHEMBL3974260

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Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3974260
Phase Preclinical
Structure Type MOL
InChI Key AKWTUXWXJYRCCZ-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
9
PK Parameters
7
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
3.98
ALogP
5
HBA
2
HBD
93.2
PSA (Ų)
0.49
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 C21H17F2N3O4S
MW 445.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.12

Activity Summary

Ki 5 meas. best 8.66
EC50 2 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 8.66 8.574 2.2 5
Bromodomain-containing protein 4
CHEMBL1163125
 EC50 7.68 7.68 21.0 1
MX1
CHEMBL613704
 EC50 7.54 7.54 29.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 65.0 mL.min-1.kg-1 Rattus norvegicus
CL 283.33 mL.min-1.kg-1 Mus musculus
CL 416.67 mL.min-1.kg-1 Rattus norvegicus
CL 166.67 mL.min-1.kg-1 Mus musculus
CL 155.0 mL.min-1.kg-1 Homo sapiens
F 40.0 % Rattus norvegicus
F 65.0 % Mus musculus
Fu 0.036 - Rattus norvegicus
Fu 0.033 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Ki = 2.2 nM 8.66 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 2.2 nM 8.66 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 2.5 nM 8.6 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 2.5 nM 8.6 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 4.5 nM 8.35 Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 resid... 28949521
Bromodomain-containing protein 4 EC50 = 21.0 nM 7.68 Inhibition of BRD4 in human H1299 cells assessed as decrease in HPV LCR-E2-EP400... 28949521
MX1 EC50 = 29.0 nM 7.54 Antiproliferative activity against human MX1 cells after 72 hrs by Cell Titer Gl... 28949521

Literature References

PubMed DOI Target Context # Activities
28949521 10.1021/acs.jmedchem.7b00746 Rattus norvegicus 4
28949521 10.1021/acs.jmedchem.7b00746 Mus musculus 4
28949521 10.1021/acs.jmedchem.7b00746 Liver 3
28949521 10.1021/acs.jmedchem.7b00746 Bromodomain-containing protein 4 2
28949521 10.1021/acs.jmedchem.7b00746 Plasma 2
28949521 10.1021/acs.jmedchem.7b00746 ADMET 1
28949521 10.1021/acs.jmedchem.7b00746 MX1 1

Data from ChEMBL 36 via Core Engine