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Compound Detail

CHEMBL3590394

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Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3590394
Phase Preclinical
Structure Type MOL
InChI Key WQRNWMZRQPJCMQ-IAGOWNOFSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
1.82
ALogP
6
HBA
3
HBD
88.3
PSA (Ų)
0.74
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 C20H28N4O3
MW 372.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.27

Activity Summary

IC50 5 meas. best 5.8
Kd 2 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 IC50 5.8 5.4667 1584.9 3
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 Kd 5.5 5.5 3162.3 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.0 4.9 10000.0 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 = 1584.89 nM 5.8 Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubat... 26230603
ATPase family AAA domain-containing protein 2 Kd = 3200.0 nM 5.5 Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed... 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
ATPase family AAA domain-containing protein 2 IC50 = 3981.07 nM 5.4 Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unkno... 26230603
ATPase family AAA domain-containing protein 2 IC50 = 6309.57 nM 5.2 Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unkno... 26230603
Bromodomain-containing protein 4 IC50 = 10000.0 nM 5.0 Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harb... 26230603
Bromodomain-containing protein 4 IC50 = 15848.93 nM 4.8 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 5
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

Data from ChEMBL 36 via Core Engine