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Compound Detail

CHEMBL3770173

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COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770173
Phase Preclinical
Structure Type MOL
InChI Key YUNQZQREIHWDQT-UHFFFAOYSA-N
4
Targets
31
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

440.3
MW (Da)
2.76
ALogP
6
HBA
1
HBD
82.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C17H18BrN3O4S
MW 440.32
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.68

Activity Summary

Kd 17 meas. best 7.0
IC50 14 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peregrin
CHEMBL3132741
 IC50 7.1 6.6813 80.0 8
Peregrin
CHEMBL3132741
 Kd 7.0 7.0 100.0 5
Bromodomain-containing protein 1
CHEMBL2176774
 IC50 6.89 6.015 127.6 6
Bromodomain-containing protein 1
CHEMBL2176774
 Kd 6.3 6.3 500.0 5
Bromodomain and PHD finger-containing protein 3
CHEMBL3108644
 Kd 5.62 5.62 2400.0 5
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 5.41 5.41 3900.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ka 0.416 10^-6M Homo sapiens
Ka 1.98 10^-6M Homo sapiens
Ka 9.948 10^-6M Homo sapiens
Ka 0.256 10^-6M Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peregrin IC50 = 80.0 nM 7.1 Affinity On-target Cellular interaction: (NanoBRET assay, U2OS cells) EUB0000323... -
Peregrin IC50 = 80.0 nM 7.1 Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000... -
Peregrin Kd = 100.0 nM 7.0 Binding affinity to BRPF1B bromodomain (unknown origin) by isothermal titration ... 29170712
Peregrin Kd = 101.0 nM 7.0 Affinity Biochemical interaction: (ITC) EUB0000323b BRPF1 -
Peregrin Kd = 101.0 nM 7.0 Binding affinity to BRPFIB (unknown origin) assessed as dissociation constant at... 28849908
Peregrin Kd = 101.0 nM 7.0 Affinity Biochemical interaction (ITC) EUB0000323b BRPF1 -
Peregrin Kd = 100.0 nM 7.0 Binding affinity to BRPF1B (unknown origin) by isothermal titration calorimetric... 26572217
Bromodomain-containing protein 1 IC50 = 127.6 nM 6.89 Alphascreen assay. Binding to BRD1A (domain start/stop: E556-A688) by alphascree... 28402630
Peregrin IC50 = 270.0 nM 6.57 Affinity Biochemical interaction: (AlphaScreen) EUB0000323b BRPF1 -
Peregrin IC50 = 270.0 nM 6.57 Inhibition of BRPF1B (unknown origin) incubated for 60 mins by alphascreen compe... 28849908
Peregrin IC50 = 270.0 nM 6.57 Selectivity interaction (AlphaScreen) EUB0000323b BRPF1 -
Peregrin IC50 = 270.0 nM 6.57 Inhibition of BRPF1B (unknown origin) by Alpha Screen assay 25974391
Peregrin IC50 = 281.9 nM 6.55 Alphascreen assay. Binding to BRPF1B (domain start/stop: M626-G740) by alphascre... 28402630
Peregrin IC50 = 382.9 nM 6.42 Alphascreen assay. Binding to BRPF1B (domain start/stop: M626-G740) by alphascre... 28402630
Bromodomain-containing protein 1 Kd = 500.0 nM 6.3 Binding affinity to BRPF2 (unknown origin) by isothermal titration calorimetric ... 26572217
Bromodomain-containing protein 1 Kd = 505.0 nM 6.3 Affinity Biochemical interaction: (ITC) EUB0000323b BRD1 -
Bromodomain-containing protein 1 Kd = 505.0 nM 6.3 Binding affinity to BRPF2 (unknown origin) assessed as dissociation constant at ... 28849908
Bromodomain-containing protein 1 Kd = 505.0 nM 6.3 Affinity Biochemical interaction (ITC) EUB0000323b BRD1 -
Bromodomain-containing protein 1 Kd = 500.0 nM 6.3 Binding affinity to BRPF2 bromodomain (unknown origin) by isothermal titration c... 29170712
Bromodomain-containing protein 1 IC50 = 1199.0 nM 5.92 Affinity Biochemical interaction: (AlphaScreen) EUB0000323b BRD1 -

Literature References

PubMed DOI Target Context # Activities
28849908 10.1021/acschembio.7b00481 Unchecked 22
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4689842 U2OS 9
28849908 10.1021/acschembio.7b00481 Bromodomain-containing protein 4 9
28849908 10.1021/acschembio.7b00481 Peregrin 8
28849908 10.1021/acschembio.7b00481 Bromodomain-containing protein 1 8
28849908 10.1021/acschembio.7b00481 Bromodomain and PHD finger-containing protein 3 7
28402630 10.1021/acschembio.7b00481 Peregrin 7
28849908 10.1021/acschembio.7b00481 Protein polybromo-1 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
28402630 10.1021/acschembio.7b00481 Protein polybromo-1 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
28402630 10.1021/acschembio.7b00481 Bromodomain-containing protein 1 5
28402630 10.1021/acschembio.7b00481 Transcription intermediary factor 1-alpha 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
28402630 10.1021/acschembio.7b00481 Transcription initiation factor TFIID subunit 1 3
28402630 10.1021/acschembio.7b00481 Transcription initiation factor TFIID subunit 1-like 3

Data from ChEMBL 36 via Core Engine