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Compound Detail

CHEMBL3590389

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Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c3[nH]c(=O)c(C)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3590389
Phase Preclinical
Structure Type MOL
InChI Key NRTOKNHDXZZHCJ-DNQXCXABSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
4.34
ALogP
6
HBA
3
HBD
91.9
PSA (Ų)
0.51
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 C27H35N5O2
MW 461.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.34

Activity Summary

Kd 6 meas. best 6.8
IC50 5 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 Kd 6.8 6.8 158.5 1
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 IC50 6.7 6.6333 199.5 3
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.8 5.8 1584.9 2
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 5.8 5.8 1584.9 1
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 5.7 5.7 1995.3 1
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 5.5 5.5 3162.3 1
Bromodomain-containing protein 9
CHEMBL3108640
 Kd 4.8 4.8 15848.9 1
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 Kd 4.5 4.5 31622.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATPase family AAA domain-containing protein 2 Kd = 158.49 nM 6.8 Binding affinity to ATAD2 in human HUT78 cells incubated for 45 mins by mass spe... 26230603
ATPase family AAA domain-containing protein 2 IC50 = 199.53 nM 6.7 Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unkno... 26230603
ATPase family AAA domain-containing protein 2 IC50 = 199.53 nM 6.7 Inhibition of N-terminal FLAG-6His-tagged TEV-fused ATAD2 (981 to 1121 residues)... 30226378
ATPase family AAA domain-containing protein 2 IC50 = 316.23 nM 6.5 Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubat... 26230603
Bromodomain-containing protein 4 IC50 = 1584.89 nM 5.8 Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harb... 26230603
Bromodomain-containing protein 4 IC50 = 1584.89 nM 5.8 Inhibition of 6His-tagged Thr-BRD4 (BD1) (1 to 477 residues) (unknown origin) ex... 30226378
Bromodomain-containing protein 4 Kd = 1584.89 nM 5.8 Binding affinity to BRD4 in human HUT78 cells incubated for 45 mins by mass spec... 26230603
Bromodomain-containing protein 3 Kd = 1995.26 nM 5.7 Binding affinity to BRD3 in human HUT78 cells incubated for 45 mins by mass spec... 26230603
Bromodomain-containing protein 2 Kd = 3162.28 nM 5.5 Binding affinity to BRD2 in human HUT78 cells incubated for 45 mins by mass spec... 26230603
Bromodomain-containing protein 9 Kd = 15848.93 nM 4.8 Binding affinity to BRD9 in human HUT78 cells incubated for 45 mins by mass spec... 26230603
Transcription initiation factor TFIID subunit 1 Kd = 31622.78 nM 4.5 Binding affinity to TAF1 in human HUT78 cells incubated for 45 mins by mass spec... 26230603

Literature References

PubMed DOI Target Context # Activities
26230603 10.1021/acs.jmedchem.5b00773 ATPase family AAA domain-containing protein 2 3
26230603 10.1021/acs.jmedchem.5b00773 Bromodomain-containing protein 4 2
26230603 10.1021/acs.jmedchem.5b00773 No relevant target 2
30226378 10.1021/acs.jmedchem.8b00862 Unchecked 1
26230603 10.1021/acs.jmedchem.5b00773 ADMET 1
30226378 10.1021/acs.jmedchem.8b00862 Bromodomain-containing protein 4 1
30226378 10.1021/acs.jmedchem.8b00862 ATPase family AAA domain-containing protein 2 1
26230603 10.1021/acs.jmedchem.5b00773 Transcription initiation factor TFIID subunit 1 1
26230603 10.1021/acs.jmedchem.5b00773 Protein polybromo-1 1
26230603 10.1021/acs.jmedchem.5b00773 Histone acetyltransferase KAT2A 1
26230603 10.1021/acs.jmedchem.5b00773 Peregrin 1
26230603 10.1021/acs.jmedchem.5b00773 Bromodomain-containing protein 9 1
26230603 10.1021/acs.jmedchem.5b00773 Bromodomain-containing protein 3 1
26230603 10.1021/acs.jmedchem.5b00773 Bromodomain-containing protein 2 1
26230603 10.1021/acs.jmedchem.5b00773 Nucleosome-remodeling factor subunit BPTF 1
26230603 10.1021/acs.jmedchem.5b00773 Bromodomain adjacent to zinc finger domain protein 2B 1
26230603 10.1021/acs.jmedchem.5b00773 Bromodomain adjacent to zinc finger domain protein 2A 1

Data from ChEMBL 36 via Core Engine