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Compound Detail

CHEMBL3585452

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Cc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585452
Phase Preclinical
Structure Type MOL
InChI Key PAGDGWOISBNVEC-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
2.77
ALogP
5
HBA
3
HBD
82.7
PSA (Ų)
0.68
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 C20H23N5O
MW 349.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.69

Activity Summary

IC50 13 meas. best 6.7
Kd 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 IC50 6.7 6.7 199.5 1
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 IC50 5.9 5.6667 1258.9 3
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.6 5.3333 2511.9 3
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 Kd 5.6 5.6 2500.0 1
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 5.2 4.95 6309.6 2
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 5.1 4.8 7943.3 2
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 5.1 4.9 7943.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transcription initiation factor TFIID subunit 1 IC50 = 199.53 nM 6.7 Inhibition of TAF1 bromodomain 2 (unknown origin) by TR-FRET assay 34413961
ATPase family AAA domain-containing protein 2 IC50 = 1258.93 nM 5.9 Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unkno... 26155854
ATPase family AAA domain-containing protein 2 IC50 = 1995.26 nM 5.7 Inhibition of ATAD2 (unknown origin) by TR-FRET assay 34413961
Bromodomain-containing protein 4 IC50 = 2511.89 nM 5.6 Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harb... 26155854
Bromodomain-containing protein 4 IC50 = 2511.89 nM 5.6 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 34413961
ATPase family AAA domain-containing protein 2 Kd = 2500.0 nM 5.6 Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed... 26155854
ATPase family AAA domain-containing protein 2 IC50 = 3981.07 nM 5.4 Inhibition of ATAD2 in human PBMC assessed as inhibition of LPS-stimulated IL-6 ... 26155854
Bromodomain-containing protein 2 IC50 = 6309.57 nM 5.2 Binding affinity to 6-His-Thr BRD2 (1 to 473) BD1 (unknown origin) harboring BD2... 26155854
Bromodomain-containing protein 3 IC50 = 7943.28 nM 5.1 Binding affinity to 6-His-Thr BRD3 (1 to 435) BD1 (unknown origin) harboring BD2... 26155854
Bromodomain testis-specific protein IC50 = 7943.28 nM 5.1 Binding affinity to 6-His-FLAG-Tev-BRDT BD1 (1 to 397) (unknown origin) harborin... 26155854
Bromodomain-containing protein 4 IC50 = 15848.93 nM 4.8 Displacement of I-BET762 from BRD4 (1 to 477) BD2 (unknown origin) harboring BD1... 26155854
Bromodomain-containing protein 2 IC50 = 19952.62 nM 4.7 Binding affinity to 6-His-Thr BRD2 (1 to 473) BD2 (unknown origin) harboring BD1... 26155854
Bromodomain-containing protein 3 IC50 = 19952.62 nM 4.7 Binding affinity to BRD3 6-His-Thr BRD3 (1 to 435) BD2 (unknown origin) harborin... 26155854
Bromodomain testis-specific protein IC50 = 31622.78 nM 4.5 Binding affinity to 6-His-FLAG-Tev-BRDT BD2 (1 to 397) (unknown origin) harborin... 26155854

Literature References

PubMed DOI Target Context # Activities
26155854 10.1021/acs.jmedchem.5b00772 ATPase family AAA domain-containing protein 2 4
26155854 10.1021/acs.jmedchem.5b00772 No relevant target 3
26155854 10.1021/acs.jmedchem.5b00772 Bromodomain-containing protein 4 2
26155854 10.1021/acs.jmedchem.5b00772 Bromodomain-containing protein 2 2
26155854 10.1021/acs.jmedchem.5b00772 Bromodomain-containing protein 3 2
26155854 10.1021/acs.jmedchem.5b00772 Bromodomain testis-specific protein 2
34413961 10.1021/acsmedchemlett.1c00294 Unchecked 2
34413961 10.1021/acsmedchemlett.1c00294 No relevant target 2
26155854 10.1021/acs.jmedchem.5b00772 ADMET 1
34413961 10.1021/acsmedchemlett.1c00294 Transcription initiation factor TFIID subunit 1 1
34413961 10.1021/acsmedchemlett.1c00294 Bromodomain-containing protein 4 1
34413961 10.1021/acsmedchemlett.1c00294 ATPase family AAA domain-containing protein 2 1
34413961 10.1021/acsmedchemlett.1c00294 ADMET 1

Data from ChEMBL 36 via Core Engine