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Compound Detail

CHEMBL4063051

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Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2c1C(=O)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4063051
Phase Preclinical
Structure Type MOL
InChI Key GZFJPALDEYOFHA-UHFFFAOYSA-N
9
Targets
16
Activities
3
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.67
ALogP
4
HBA
2
HBD
88.3
PSA (Ų)
0.64
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 C22H22N2O4S
MW 410.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.79

Activity Summary

Ki 9 meas. best 7.85
IC50 4 meas. best 6.0
EC50 3 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 7.85 7.85 14.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 7.82 7.61 15.0 6
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 7.46 7.46 35.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 EC50 7.29 7.29 51.0 1
Bromodomain testis-specific protein
CHEMBL1795185
 Ki 6.96 6.96 110.0 1
MX1
CHEMBL613704
 EC50 6.8 6.8 160.0 2
Probable global transcription activator SNF2L2
CHEMBL2362979
 IC50 6.0 6.0 1000.0 1
CREB-binding protein
CHEMBL5747
 IC50 6.0 6.0 1000.0 1
Bromodomain adjacent to zinc finger domain protein 2A
CHEMBL3108642
 IC50 5.0 5.0 10000.0 1
Bromodomain and WD repeat-containing protein 1
CHEMBL3351192
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1400.0 mL.min-1.kg-1 Mus musculus
CL 916.67 mL.min-1.kg-1 Mus musculus
F 30.0 % Mus musculus
T1/2 0.6 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 2 Ki = 14.0 nM 7.85 Binding affinity to BRD2 BD1-BD2 (G73 to A560 residues) (unknown origin) after 1... 28268136
Bromodomain-containing protein 4 Ki = 15.0 nM 7.82 Inhibition of His-tagged BRD4 bromodomain 1 (K57 to E168 residues) (unknown orig... 28195723
Bromodomain-containing protein 4 Ki = 15.0 nM 7.82 TR-FRET Assay: Compound dilution series were prepared in DMSO via a 3-fold seria... -
Bromodomain-containing protein 4 Ki = 18.0 nM 7.75 Binding affinity to BRD4 BD1 (K57 to E168 residues) (unknown origin) after 1 hr ... 28268136
Bromodomain-containing protein 4 Ki = 33.0 nM 7.48 Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown orig... 28268136
Bromodomain-containing protein 3 Ki = 35.0 nM 7.46 Binding affinity to BRD3 BD1-BD2 (P24 to P416 residues) (unknown origin) after 1... 28268136
Bromodomain-containing protein 4 Ki = 38.0 nM 7.42 Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed ... 28268136
Bromodomain-containing protein 4 Ki = 43.0 nM 7.37 Inhibition of His-tagged BRD4 bromodomain 2 (E352 to E168 residues) (unknown ori... 28195723
Bromodomain-containing protein 4 EC50 = 51.0 nM 7.29 Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing... 28268136
Bromodomain testis-specific protein Ki = 110.0 nM 6.96 Binding affinity to BRDT BD1-BD2 (N21 to P380 residues) (unknown origin) after 1... 28268136
MX1 EC50 = 160.0 nM 6.8 Antiproliferative activity against human MX1 cells incubated over 72 hrs by Cell... 28268136
MX1 EC50 = 160.0 nM 6.8 Antiproliferative activity against human MX1 cells incubated for >= 72 hrs by Ce... 28195723
Probable global transcription activator SNF2L2 IC50 = 1000.0 nM 6.0 Inhibition of human SMARCA2 (S1377 to Q1486 residues) expressed in bacterial exp... 28268136
CREB-binding protein IC50 = 1000.0 nM 6.0 Inhibition of human CREBBP (R1081 to G1197 residues) expressed in bacterial expr... 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
Bromodomain and WD repeat-containing protein 1 IC50 = 10000.0 nM 5.0 Inhibition of human WDR9 bromodomain 2 (A1310 to E1430 residues) expressed in ba... 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
28195723 10.1021/acs.jmedchem.6b01761 MX1 2
28195723 10.1021/acs.jmedchem.6b01761 Bromodomain-containing protein 4 2
28268136 10.1016/j.bmcl.2017.02.057 Protein polybromo-1 2
28268136 10.1016/j.bmcl.2017.02.057 OPM-2 2
28268136 10.1016/j.bmcl.2017.02.057 Liver 1
28268136 10.1016/j.bmcl.2017.02.057 No relevant target 1
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain-containing protein 7 1
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain-containing protein 9 1
28268136 10.1016/j.bmcl.2017.02.057 Chromatin remodeling regulator CECR2 1
28268136 10.1016/j.bmcl.2017.02.057 Histone acetyltransferase KAT2A 1
28268136 10.1016/j.bmcl.2017.02.057 Histone acetyltransferase KAT2B 1
28268136 10.1016/j.bmcl.2017.02.057 Probable global transcription activator SNF2L2 1
28268136 10.1016/j.bmcl.2017.02.057 Transcription intermediary factor 1-alpha 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 Bromodomain-containing protein 1 1
28268136 10.1016/j.bmcl.2017.02.057 CREB-binding protein 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 Plasma 1

Data from ChEMBL 36 via Core Engine