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Compound Detail

CHEMBL3752151

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COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3752151
Phase Preclinical
Structure Type MOL
InChI Key UEMQPCYDWCSVCU-UHFFFAOYSA-N
7
Targets
52
Activities
2
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
2.53
ALogP
6
HBA
1
HBD
101.2
PSA (Ų)
0.75
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 C19H17N3O4S
MW 383.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.63

Activity Summary

IC50 29 meas. best 8.51
Kd 23 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peregrin
CHEMBL3132741
 IC50 8.51 7.4363 3.1 8
Peregrin
CHEMBL3132741
 Kd 7.51 7.51 31.0 6
Bromodomain-containing protein 1
CHEMBL2176774
 IC50 7.34 6.635 46.0 6
Bromodomain-containing protein 1
CHEMBL2176774
 Kd 6.97 6.965 108.0 6
Bromodomain-containing protein 7
CHEMBL3085622
 IC50 6.85 6.85 140.0 2
Bromodomain and PHD finger-containing protein 3
CHEMBL3108644
 IC50 6.85 6.2833 140.0 6
Bromodomain and PHD finger-containing protein 3
CHEMBL3108644
 Kd 6.39 6.39 408.0 6
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 6.28 5.82 520.0 4
Bromodomain-containing protein 9
CHEMBL3108640
 Kd 6.0 6.0 998.0 3
Transcription intermediary factor 1-alpha
CHEMBL3108638
 IC50 5.8 5.8 1600.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.43 5.43 3700.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 5.42 5.415 3840.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 29.0 % Mus musculus
Ka 32.18 10^-6M Homo sapiens
Ka 9.252 10^-6M Homo sapiens
Ka 2.446 10^-6M Homo sapiens
Ka 1.002 10^-6M Homo sapiens
Ka 2.6 10^-6M Homo sapiens
T1/2 1.2 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peregrin IC50 = 3.1 nM 8.51 Selectivity interaction (BromoScan panel) EUB0000205c BRPF1 -
Peregrin IC50 = 3.1 nM 8.51 Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL... 28714688
Peregrin Kd = 31.0 nM 7.51 Binding affinity to BRPFIB (unknown origin) assessed as dissociation constant at... 28849908
Peregrin Kd = 31.0 nM 7.51 Binding affinity to BRPF1 (unknown origin) by isothermal titration calorimetry -
Peregrin Kd = 31.0 nM 7.51 Binding affinity to BRPF1B (unknown origin) by isothermal titration calorimetric... 26572217
Peregrin Kd = 31.0 nM 7.51 Binding affinity to BRPF1 (unknown origin) by isothermal titration calorimetry 28714688
Peregrin Kd = 31.0 nM 7.51 Binding affinity to BRPF1B bromodomain (unknown origin) by isothermal titration ... 29170712
Peregrin Kd = 31.0 nM 7.51 Selectivity interaction (ITC) EUB0000205c BRPF1 -
Bromodomain-containing protein 1 IC50 = 46.0 nM 7.34 Selectivity interaction (BromoScan panel) EUB0000205c BRD1 -
Bromodomain-containing protein 1 IC50 = 46.0 nM 7.34 Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL... 28714688
Peregrin IC50 = 47.2 nM 7.33 Alphascreen assay. Binding to BRPF1B (domain start/stop: M626-G740) by alphascre... 28714688
Peregrin IC50 = 70.0 nM 7.16 Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000... -
Peregrin IC50 = 70.0 nM 7.16 Inhibition of BRPF1B (unknown origin) binding to histone H3.3 by nonoBRET assay 28714688
Bromodomain-containing protein 1 Kd = 108.0 nM 6.97 Binding affinity to BRPF2 bromodomain (unknown origin) by isothermal titration c... 29170712
Bromodomain-containing protein 1 Kd = 108.0 nM 6.97 Binding affinity to BRPF2 (unknown origin) by isothermal titration calorimetry -
Bromodomain-containing protein 1 Kd = 108.0 nM 6.97 Binding affinity to BRPF2 (unknown origin) assessed as dissociation constant at ... 28849908
Bromodomain-containing protein 1 Kd = 110.0 nM 6.96 Binding affinity to BRPF2 (unknown origin) by isothermal titration calorimetric ... 26572217
Bromodomain-containing protein 1 Kd = 110.0 nM 6.96 Binding affinity to BRPF2 (unknown origin) by isothermal titration calorimetry 28714688
Bromodomain-containing protein 1 Kd = 110.0 nM 6.96 Selectivity interaction (ITC) EUB0000205c BRD1 -
Peregrin IC50 = 114.0 nM 6.94 Affinity Biochemical interaction (AlphaScreen) EUB0000205c BRPF1 -

Literature References

PubMed DOI Target Context # Activities
28849908 10.1021/acschembio.7b00481 Unchecked 22
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
28714688 10.1021/acs.jmedchem.7b00611 Peregrin 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 10
28849908 10.1021/acschembio.7b00481 Bromodomain-containing protein 4 9
- 10.6019/CHEMBL4689842 Fibroblast 9
28849908 10.1021/acschembio.7b00481 Bromodomain-containing protein 1 8
28849908 10.1021/acschembio.7b00481 Peregrin 8
28714688 10.1021/acs.jmedchem.7b00611 Bromodomain-containing protein 9 7
28714688 10.1021/acs.jmedchem.7b00611 Bromodomain-containing protein 1 7
28714688 10.1021/acs.jmedchem.7b00611 Unchecked 7
28849908 10.1021/acschembio.7b00481 Bromodomain-containing protein 9 7
28849908 10.1021/acschembio.7b00481 Bromodomain and PHD finger-containing protein 3 7
28714688 10.1021/acs.jmedchem.7b00611 Transcription intermediary factor 1-alpha 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
28849908 10.1021/acschembio.7b00481 Protein polybromo-1 6
28714688 10.1021/acs.jmedchem.7b00611 Protein polybromo-1 6
28714688 10.1021/acs.jmedchem.7b00611 Bromodomain-containing protein 4 6

Data from ChEMBL 36 via Core Engine