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Compound Detail

CHEMBL4461619

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CN(C)CCCOc1ccc(-c2cc(NCCCn3cccn3)nc(S(C)(=O)=O)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461619
Phase Preclinical
Structure Type MOL
InChI Key MSIJJXOWLFOYIN-UHFFFAOYSA-N
3
Targets
22
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
2.58
ALogP
9
HBA
1
HBD
102.2
PSA (Ų)
0.33
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C22H30N6O3S
MW 458.59
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.93

Activity Summary

IC50 10 meas. best 7.52
Kd 10 meas. best 8.0
EC50 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chromatin remodeling regulator CECR2
CHEMBL3108639
 Kd 8.0 8.0 10.0 3
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 7.52 6.52 30.0 3
Nucleosome-remodeling factor subunit BPTF
CHEMBL3085621
 Kd 6.92 6.832 120.0 5
Nucleosome-remodeling factor subunit BPTF
CHEMBL3085621
 EC50 6.64 6.64 228.0 1
Chromatin remodeling regulator CECR2
CHEMBL3108639
 EC50 6.54 6.54 289.0 1
Nucleosome-remodeling factor subunit BPTF
CHEMBL3085621
 IC50 6.46 5.9525 350.0 4
Bromodomain-containing protein 9
CHEMBL3108640
 Kd 5.96 5.96 1100.0 1
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 5.85 5.85 1400.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chromatin remodeling regulator CECR2 Kd = 10.0 nM 8.0 Binding affinity to CECR2 (unknown origin) by ITC analysis 32321240
Chromatin remodeling regulator CECR2 Kd = 10.0 nM 8.0 Selectivity interaction (ITC measurement) EUB0000233b CECR2 -
Chromatin remodeling regulator CECR2 Kd = 10.0 nM 8.0 Affinity Biochemical interaction: (ITC) EUB0000233b CECR2 -
Chromatin remodeling regulator CECR2 IC50 = 30.0 nM 7.52 Inhibition of CECR2 (unknown origin) by AlphaScreen assay 34146702
Chromatin remodeling regulator CECR2 IC50 = 30.0 nM 7.52 Affinity Biochemical interaction: (AlphaScreen) EUB0000233b CECR2 -
Nucleosome-remodeling factor subunit BPTF Kd = 120.0 nM 6.92 Affinity Biochemical interaction: (ITC) EUB0000233b BPTF -
Nucleosome-remodeling factor subunit BPTF Kd = 120.0 nM 6.92 Selectivity interaction (ITC measurement) EUB0000233b BPTF -
Nucleosome-remodeling factor subunit BPTF Kd = 120.0 nM 6.92 Binding affinity to BPTF (unknown origin) 34375106
Nucleosome-remodeling factor subunit BPTF Kd = 200.0 nM 6.7 Affinity Biochemical interaction: (SPR) EUB0000233b BPTF -
Nucleosome-remodeling factor subunit BPTF Kd = 200.0 nM 6.7 Binding affinity to BPTF (unknown origin) expressed in Escherichia coli BL21 (DE... 34375106
Nucleosome-remodeling factor subunit BPTF EC50 = 228.0 nM 6.64 Affinity On-target Cellular interaction: (NanoBRET assay (NL-BPTF BD in HEK293 c... -
Chromatin remodeling regulator CECR2 EC50 = 289.0 nM 6.54 Affinity On-target Cellular interaction: (NanoBRET assay (NL-FL CERC2 in HEK293 ... -
Nucleosome-remodeling factor subunit BPTF IC50 = 350.0 nM 6.46 Inhibition of BPTF (unknown origin) by AlphaScreen assay 34146702
Nucleosome-remodeling factor subunit BPTF IC50 = 350.0 nM 6.46 Affinity Biochemical interaction: (AlphaScreen) EUB0000233b BPTF -
Nucleosome-remodeling factor subunit BPTF IC50 = 430.0 nM 6.37 Affinity Biochemical interaction: (AlphaScreen) EUB0000233b BPTF -
Bromodomain-containing protein 9 Kd = 1100.0 nM 5.96 Selectivity interaction (ITC measurement) EUB0000233b BRD9 -
Bromodomain-containing protein 9 IC50 = 1400.0 nM 5.85 Selectivity interaction (Bromodomain panel) EUB0000233b BRD9 -
Bromodomain-containing protein 9 IC50 = 1400.0 nM 5.85 Selectivity interaction (Bromodomain panel) EUB0000233b BRD9 -
Bromodomain-containing protein 9 IC50 = 1400.0 nM 5.85 Selectivity interaction (Bromodomain panel) EUB0000233b BRD9 -
Chromatin remodeling regulator CECR2 IC50 = 30350.0 nM 4.52 Affinity Biochemical interaction: (AlphaScreen assay) EUB0000233b CECR2 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5465560 Protein polybromo-1 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL5058564 U2OS 5
- 10.6019/CHEMBL5723035 Nucleosome-remodeling factor subunit BPTF 4
- 10.6019/CHEMBL5465560 Nucleosome-remodeling factor subunit BPTF 3
- 10.6019/CHEMBL5058564 HEK-293T 3
- 10.6019/CHEMBL5058564 Fibroblast 3
- 10.6019/CHEMBL5715260 Bromodomain-containing protein 9 3
- 10.6019/CHEMBL5465560 Bromodomain-containing protein 4 2
34375106 10.1021/acs.jmedchem.1c00721 Nucleosome-remodeling factor subunit BPTF 2
- 10.6019/CHEMBL5465560 Bromodomain-containing protein 9 2
- 10.6019/CHEMBL5465560 Chromatin remodeling regulator CECR2 2
- 10.6019/CHEMBL5465560 Bromodomain testis-specific protein 2
- 10.6019/CHEMBL5465560 Bromodomain-containing protein 3 2
- 10.6019/CHEMBL5465560 Transcription initiation factor TFIID subunit 1 2
- 10.6019/CHEMBL5465560 Bromodomain-containing protein 2 2
- 10.6019/CHEMBL5465560 Peregrin 2

Data from ChEMBL 36 via Core Engine