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Compound Detail

CHEMBL3590396

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Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3590396
Phase Preclinical
Structure Type MOL
InChI Key IMRGYBMGTASFSC-IAGOWNOFSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
1.22
ALogP
7
HBA
3
HBD
113.2
PSA (Ų)
0.67
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 C20H28N4O4S
MW 420.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.65

Activity Summary

IC50 6 meas. best 6.3
Kd 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 IC50 6.3 6.0 501.2 4
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 Kd 6.0 5.98 1000.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.2 5.05 6309.6 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 = 501.19 nM 6.3 Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubat... 26230603
ATPase family AAA domain-containing protein 2 IC50 = 794.33 nM 6.1 Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unkno... 26230603
ATPase family AAA domain-containing protein 2 IC50 = 1000.0 nM 6.0 Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubat... 26230603
ATPase family AAA domain-containing protein 2 Kd = 1000.0 nM 6.0 Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed... 26230603
ATPase family AAA domain-containing protein 2 Kd = 1100.0 nM 5.96 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
Bromodomain-containing protein 4 IC50 = 6309.57 nM 5.2 Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harb... 26230603
Bromodomain-containing protein 4 IC50 = 12589.25 nM 4.9 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 6
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