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Compound Detail

CHEMBL4102050

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Cc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4102050
Phase Preclinical
Structure Type MOL
InChI Key BMVCSXFOQPYKKC-UHFFFAOYSA-N
6
Targets
19
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
2.52
ALogP
5
HBA
1
HBD
92.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N3O3S
MW 353.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.60

Activity Summary

IC50 15 meas. best 8.1
Kd 4 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peregrin
CHEMBL3132741
 IC50 8.1 7.6833 7.9 3
Peregrin
CHEMBL3132741
 Kd 7.4 7.4 40.0 1
Bromodomain-containing protein 1
CHEMBL2176774
 IC50 7.32 6.92 48.0 3
Bromodomain-containing protein 7
CHEMBL3085622
 IC50 7.09 7.09 82.0 1
Bromodomain-containing protein 1
CHEMBL2176774
 Kd 6.68 6.68 210.0 1
Bromodomain and PHD finger-containing protein 3
CHEMBL3108644
 IC50 6.58 6.2867 260.0 3
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 6.51 6.3267 310.0 3
Bromodomain and PHD finger-containing protein 3
CHEMBL3108644
 Kd 6.03 6.03 940.0 1
Bromodomain-containing protein 9
CHEMBL3108640
 Kd 5.95 5.95 1130.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.35 5.35 4500.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 5700.0 ng.hr.mL-1 Mus musculus
CL 14.0 mL.min-1.g-1 Mus musculus
CL 4.0 mL.min-1.kg-1 Mus musculus
Cmax 4000.0 nM Mus musculus
F 49.0 % Mus musculus
Fu 0.03 - Mus musculus
T1/2 2.0 hr Mus musculus
Tmax 1.0 hr Mus musculus
Vd 0.7 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peregrin IC50 = 7.9 nM 8.1 Inhibition of human BRPF1 expressed in Escherichia coli BL21 after 1 hr by BROMO... 28068087
Peregrin IC50 = 7.9 nM 8.1 Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL... 28714688
Peregrin Kd = 40.0 nM 7.4 Binding affinity to human BRPF1 by isothermal titration calorimetry 28068087
Bromodomain-containing protein 1 IC50 = 48.0 nM 7.32 Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL... 28714688
Bromodomain-containing protein 1 IC50 = 48.0 nM 7.32 Inhibition of human BRPF2-BRD1 expressed in Escherichia coli BL21 after 1 hr by ... 28068087
Bromodomain-containing protein 7 IC50 = 82.0 nM 7.09 Inhibition of human BRD7 expressed in Escherichia coli BL21 after 1 hr by BROMOs... 28068087
Peregrin IC50 = 140.0 nM 6.85 Inhibition of human His tagged BRPF1 incubated for 30 mins followed by addition ... 28068087
Bromodomain-containing protein 1 Kd = 210.0 nM 6.68 Binding affinity to human BRPF2 by isothermal titration calorimetry 28068087
Bromodomain and PHD finger-containing protein 3 IC50 = 260.0 nM 6.58 Inhibition of human BRPF3 (588 to 701 residues) expressed in Escherichia coli BL... 28714688
Bromodomain and PHD finger-containing protein 3 IC50 = 260.0 nM 6.58 Inhibition of human BRPF3 expressed in Escherichia coli BL21 after 1 hr by BROMO... 28068087
Bromodomain-containing protein 9 IC50 = 310.0 nM 6.51 Inhibition of human BRD9 expressed in Escherichia coli BL21 after 1 hr by BROMOs... 28068087
Bromodomain-containing protein 9 IC50 = 310.0 nM 6.51 Inhibition of human BRD9 (130 to 259 residues) expressed in Escherichia coli BL2... 28714688
Bromodomain-containing protein 1 IC50 = 760.0 nM 6.12 Inhibition of human His tagged BRPF2 incubated for 30 mins followed by addition ... 28068087
Bromodomain and PHD finger-containing protein 3 Kd = 940.0 nM 6.03 Binding affinity to human BRPF3 by isothermal titration calorimetry 28068087
Bromodomain-containing protein 9 IC50 = 1100.0 nM 5.96 Inhibition of human His tagged BRD9 incubated for 30 mins followed by addition o... 28068087
Bromodomain-containing protein 9 Kd = 1130.0 nM 5.95 Binding affinity to human BRD9 by isothermal titration calorimetry 28068087
Bromodomain and PHD finger-containing protein 3 IC50 = 2000.0 nM 5.7 Inhibition of human His tagged BRPF3 incubated for 30 mins followed by addition ... 28068087
Bromodomain-containing protein 4 IC50 = 4500.0 nM 5.35 Inhibition of human BRD4 isoform long bromodomain 1 (44 to 168 residues) express... 28714688
Bromodomain-containing protein 4 IC50 = 4500.0 nM 5.35 Inhibition of human BRD4-BD1 expressed in Escherichia coli BL21 after 1 hr by BR... 28068087

Literature References

PubMed DOI Target Context # Activities
28068087 10.1021/acs.jmedchem.6b01583 Unchecked 13
28068087 10.1021/acs.jmedchem.6b01583 Mus musculus 8
28068087 10.1021/acs.jmedchem.6b01583 Peregrin 5
28068087 10.1021/acs.jmedchem.6b01583 Bromodomain-containing protein 1 4
28068087 10.1021/acs.jmedchem.6b01583 Bromodomain-containing protein 9 4
28068087 10.1021/acs.jmedchem.6b01583 Bromodomain and PHD finger-containing protein 3 4
28714688 10.1021/acs.jmedchem.7b00611 Unchecked 4
28068087 10.1021/acs.jmedchem.6b01583 Bromodomain-containing protein 4 3
- 10.6019/CHEMBL5724709 Fibroblast 2
28068087 10.1021/acs.jmedchem.6b01583 ADMET 2
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5724709 U2OS 2
28714688 10.1021/acs.jmedchem.7b00611 Peregrin 2
28068087 10.1021/acs.jmedchem.6b01583 SW948 1
28068087 10.1021/acs.jmedchem.6b01583 Hs 766 1
28068087 10.1021/acs.jmedchem.6b01583 SNU-5 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
28714688 10.1021/acs.jmedchem.7b00611 Bromodomain-containing protein 1 1
28714688 10.1021/acs.jmedchem.7b00611 Bromodomain and PHD finger-containing protein 3 1
28714688 10.1021/acs.jmedchem.7b00611 Bromodomain-containing protein 9 1

Data from ChEMBL 36 via Core Engine