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Compound Detail

CHEMBL3753082

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Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3753082
Phase Preclinical
Structure Type MOL
InChI Key LVDRREOUMKACNJ-BKMJKUGQSA-N
2
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

516.1
MW (Da)
4.31
ALogP
5
HBA
1
HBD
88.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C26H30ClN3O4S
MW 516.06
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.95

Activity Summary

Kd 14 meas. best 7.0
IC50 6 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 9
CHEMBL3108640
 Kd 7.0 7.0 99.0 9
Bromodomain-containing protein 7
CHEMBL3085622
 Kd 6.04 6.032 909.0 5
Bromodomain-containing protein 7
CHEMBL3085622
 IC50 5.48 5.48 3300.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 5.48 5.365 3300.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 9 Kd = 99.0 nM 7.0 Inhibition of BRD9 (unknown origin) by Isothermal titration calorimetry 34591474
Bromodomain-containing protein 9 Kd = 99.0 nM 7.0 Inhibition of human BRD9 by isothermal titration calorimetry -
Bromodomain-containing protein 9 Kd = 99.0 nM 7.0 Binding affinity to BRD9 (unknown origin) by isothermal titration calorimetric a... 26572217
Bromodomain-containing protein 9 Kd = 99.0 nM 7.0 Inhibition of human BRD9 isoform 1 by VP-ITC method 26914985
Bromodomain-containing protein 9 Kd = 99.0 nM 7.0 Binding affinity to human BRD9 by ITC analysis 27120693
Bromodomain-containing protein 9 Kd = 99.0 nM 7.0 Binding affinity to BRD9 bromodomain (unknown origin) by isothermal titration ca... 29170712
Bromodomain-containing protein 9 Kd = 99.0 nM 7.0 Binding affinity to recombinant human BRD9 by isothermal calorimetric titration ... 30824168
Bromodomain-containing protein 9 Kd = 100.0 nM 7.0 Binding affinity to BRD9 (unknown origin) 32410449
Bromodomain-containing protein 9 Kd = 99.0 nM 7.0 Binding affinity to human partial length BRD9 (R130 to V259 residues) by bromoKd... 33275431
Bromodomain-containing protein 7 Kd = 909.0 nM 6.04 Inhibition of BRD7 (unknown origin) by Isothermal titration calorimetry 34591474
Bromodomain-containing protein 7 Kd = 909.0 nM 6.04 Binding affinity to BRD7 bromodomain (unknown origin) by isothermal titration ca... 29170712
Bromodomain-containing protein 7 Kd = 909.0 nM 6.04 Binding affinity to human BRD7 by ITC analysis 27120693
Bromodomain-containing protein 7 Kd = 909.0 nM 6.04 Inhibition of human BRD7 by VP-ITC method 26914985
Bromodomain-containing protein 7 Kd = 1000.0 nM 6.0 Binding affinity to BRD7 (unknown origin) 32410449
Bromodomain-containing protein 7 IC50 = 3300.0 nM 5.48 Displacement of fluorescently labelled histone H3.3 from Nluc-BRD7 (unknown orig... 29170712
Bromodomain-containing protein 7 IC50 = 3300.0 nM 5.48 Displacement of Halo-tagged histone H4 from Nluc-BRD7 (unknown origin) expressed... 29170712
Bromodomain-containing protein 9 IC50 = 3300.0 nM 5.48 Displacement of fluorescently labelled histone H3.3 from Nluc-BRD9 (unknown orig... 29170712
Bromodomain-containing protein 9 IC50 = 3300.0 nM 5.48 Displacement of Halo-tagged histone H4 from Nluc-BRD9 (unknown origin) expressed... 29170712
Bromodomain-containing protein 9 IC50 = 5100.0 nM 5.29 Inhibition of human BRD9 isoform 1 co-expressed with H3 histone family 3A in HEK... 26914985
Bromodomain-containing protein 9 IC50 = 6200.0 nM 5.21 Inhibition of human BRD9 isoform 1 co-expressed with H4 histone in HEK293 cells ... 26914985

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5058564 HEK-293T 8
- 10.6019/CHEMBL5058564 Fibroblast 8
- 10.6019/CHEMBL5058564 U2OS 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
29170712 10.1039/C6MD00373G Bromodomain-containing protein 9 3
29170712 10.1039/C6MD00373G Bromodomain-containing protein 7 3
26914985 10.1021/acs.jmedchem.5b01865 Bromodomain-containing protein 9 3
27376689 10.1038/nchembio.2115 Unchecked 2
27120693 10.1021/acs.jmedchem.6b00550 Bromodomain-containing protein 9 1
32410449 10.1021/acs.jmedchem.0c00075 Bromodomain-containing protein 9 1
33275431 10.1021/acs.jmedchem.0c00478 HL-60 1

Data from ChEMBL 36 via Core Engine