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Compound Detail

CHEMBL3590391

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Cc1cc2c(-c3cncc(N)c3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3590391
Phase Preclinical
Structure Type MOL
InChI Key SNHDOVDTEMKAHA-DHIUTWEWSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
3.62
ALogP
7
HBA
4
HBD
118.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N6O2
MW 462.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.27

Activity Summary

IC50 5 meas. best 7.4
Kd 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 IC50 7.4 7.0667 39.8 3
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 Kd 7.3 7.3 50.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.2 6.2 631.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATPase family AAA domain-containing protein 2 IC50 = 39.81 nM 7.4 Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubat... 26230603
ATPase family AAA domain-containing protein 2 Kd = 50.0 nM 7.3 Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed... 26230603
ATPase family AAA domain-containing protein 2 Kd = 50.12 nM 7.3 Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed... 26230603
ATPase family AAA domain-containing protein 2 IC50 = 125.89 nM 6.9 Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unkno... 26230603
ATPase family AAA domain-containing protein 2 IC50 = 125.89 nM 6.9 Inhibition of N-terminal FLAG-6His-tagged TEV-fused ATAD2 (981 to 1121 residues)... 30226378
Bromodomain-containing protein 4 IC50 = 630.96 nM 6.2 Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harb... 26230603
Bromodomain-containing protein 4 IC50 = 630.96 nM 6.2 Inhibition of 6His-tagged Thr-BRD4 (BD1) (1 to 477 residues) (unknown origin) ex... 30226378

Literature References

PubMed DOI Target Context # Activities
26230603 10.1021/acs.jmedchem.5b00773 ATPase family AAA domain-containing protein 2 4
26230603 10.1021/acs.jmedchem.5b00773 No relevant target 2
26230603 10.1021/acs.jmedchem.5b00773 Bromodomain-containing protein 4 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