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Compound Detail

CHEMBL4088466

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Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088466
Phase Preclinical
Structure Type MOL
InChI Key JGGBFOUTSJEGRT-UHFFFAOYSA-N
7
Targets
10
Activities
3
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
4.01
ALogP
5
HBA
1
HBD
81.2
PSA (Ų)
0.53
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 C21H16F2N2O4S
MW 430.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.02

Activity Summary

Ki 6 meas. best 7.11
EC50 2 meas. best 6.96
IC50 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 7.11 6.89 77.0 3
MX1
CHEMBL613704
 EC50 6.96 6.96 110.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 EC50 6.82 6.82 150.0 1
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 6.8 6.8 160.0 1
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 6.54 6.54 290.0 1
Bromodomain testis-specific protein
CHEMBL1795185
 Ki 6.31 6.31 490.0 1
Transcription intermediary factor 1-alpha
CHEMBL3108638
 IC50 5.0 5.0 10000.0 1
Bromodomain adjacent to zinc finger domain protein 2A
CHEMBL3108642
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 266.67 mL.min-1.kg-1 Mus musculus
CL 200.0 mL.min-1.kg-1 Mus musculus
F 57.0 % Mus musculus
T1/2 2.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Ki = 77.0 nM 7.11 Binding affinity to BRD4 BD1 (K57 to E168 residues) (unknown origin) after 1 hr ... 28268136
Bromodomain-containing protein 4 Ki = 98.0 nM 7.01 Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown orig... 28268136
MX1 EC50 = 110.0 nM 6.96 Antiproliferative activity against human MX1 cells incubated over 72 hrs by Cell... 28268136
Bromodomain-containing protein 4 EC50 = 150.0 nM 6.82 Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing... 28268136
Bromodomain-containing protein 2 Ki = 160.0 nM 6.8 Binding affinity to BRD2 BD1-BD2 (G73 to A560 residues) (unknown origin) after 1... 28268136
Bromodomain-containing protein 4 Ki = 280.0 nM 6.55 Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed ... 28268136
Bromodomain-containing protein 3 Ki = 290.0 nM 6.54 Binding affinity to BRD3 BD1-BD2 (P24 to P416 residues) (unknown origin) after 1... 28268136
Bromodomain testis-specific protein Ki = 490.0 nM 6.31 Binding affinity to BRDT BD1-BD2 (N21 to P380 residues) (unknown origin) after 1... 28268136
Transcription intermediary factor 1-alpha IC50 = 10000.0 nM 5.0 Inhibition of human TRIM24-phd-bromo (P790 to P977 residues) expressed in bacter... 28268136
Bromodomain adjacent to zinc finger domain protein 2A IC50 = 10000.0 nM 5.0 Inhibition of human BAZ2A (M1792 to L1905 residues) expressed in bacterial expre... 28268136

Literature References

PubMed DOI Target Context # Activities
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain-containing protein 4 4
28268136 10.1016/j.bmcl.2017.02.057 Mus musculus 4
28268136 10.1016/j.bmcl.2017.02.057 Protein polybromo-1 2
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain testis-specific protein 1
28268136 10.1016/j.bmcl.2017.02.057 MX1 1
28268136 10.1016/j.bmcl.2017.02.057 E3 ubiquitin-protein ligase TRIM33 1
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain and WD repeat-containing protein 1 1
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain and PHD finger-containing protein 3 1
28268136 10.1016/j.bmcl.2017.02.057 Peregrin 1
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain adjacent to zinc finger domain protein 2A 1
28268136 10.1016/j.bmcl.2017.02.057 Transcription initiation factor TFIID subunit 1-like 1
28268136 10.1016/j.bmcl.2017.02.057 Transcription intermediary factor 1-alpha 1
28268136 10.1016/j.bmcl.2017.02.057 Probable global transcription activator SNF2L2 1
28268136 10.1016/j.bmcl.2017.02.057 Histone acetyltransferase KAT2A 1
28268136 10.1016/j.bmcl.2017.02.057 Chromatin remodeling regulator CECR2 1
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain-containing protein 9 1
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain-containing protein 7 1
28268136 10.1016/j.bmcl.2017.02.057 No relevant target 1
28268136 10.1016/j.bmcl.2017.02.057 Liver 1
28268136 10.1016/j.bmcl.2017.02.057 OPM-2 1

Data from ChEMBL 36 via Core Engine