Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3590388

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3590388
Phase Preclinical
Structure Type MOL
InChI Key DQJOFVKRLCBKNO-QZTJIDSGSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
2.97
ALogP
5
HBA
3
HBD
79.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N4O2
MW 370.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.21

Activity Summary

IC50 7 meas. best 5.6
Kd 4 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 Kd 5.64 5.57 2300.0 4
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 IC50 5.6 5.525 2511.9 4
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.4 5.3667 3981.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATPase family AAA domain-containing protein 2 Kd = 2300.0 nM 5.64 Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed... 26230603
ATPase family AAA domain-containing protein 2 IC50 = 2511.89 nM 5.6 Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unkno... 26230603
ATPase family AAA domain-containing protein 2 IC50 = 2511.89 nM 5.6 Inhibition of N-terminal FLAG-6His-tagged TEV-fused ATAD2 (981 to 1121 residues)... 30226378
ATPase family AAA domain-containing protein 2 Kd = 2511.89 nM 5.6 Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed... 26230603
ATPase family AAA domain-containing protein 2 Kd = 2900.0 nM 5.54 Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed... 26230603
ATPase family AAA domain-containing protein 2 IC50 = 3162.28 nM 5.5 Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unkno... 26230603
ATPase family AAA domain-containing protein 2 Kd = 3162.28 nM 5.5 Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed... 26230603
Bromodomain-containing protein 4 IC50 = 3981.07 nM 5.4 Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harb... 26230603
ATPase family AAA domain-containing protein 2 IC50 = 3981.07 nM 5.4 Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubat... 26230603
Bromodomain-containing protein 4 IC50 = 3981.07 nM 5.4 Inhibition of 6His-tagged Thr-BRD4 (BD1) (1 to 477 residues) (unknown origin) ex... 30226378
Bromodomain-containing protein 4 IC50 = 5011.87 nM 5.3 Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harb... 26230603

Literature References

PubMed DOI Target Context # Activities
26230603 10.1021/acs.jmedchem.5b00773 ATPase family AAA domain-containing protein 2 7
26230603 10.1021/acs.jmedchem.5b00773 No relevant target 4
26230603 10.1021/acs.jmedchem.5b00773 Bromodomain-containing protein 4 2
26230603 10.1021/acs.jmedchem.5b00773 ADMET 1
30226378 10.1021/acs.jmedchem.8b00862 ATPase family AAA domain-containing protein 2 1
30226378 10.1021/acs.jmedchem.8b00862 Bromodomain-containing protein 4 1
30226378 10.1021/acs.jmedchem.8b00862 Unchecked 1

Data from ChEMBL 36 via Core Engine