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Compound Detail

CHEMBL3590405

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Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3590405
Phase Preclinical
Structure Type MOL
InChI Key KXXIBIBXJMYWNL-ILBGXUMGSA-N
14
Targets
25
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

510.7
MW (Da)
3.19
ALogP
7
HBA
3
HBD
113.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N4O4S
MW 510.66
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.67

Activity Summary

Kd 17 meas. best 8.1
IC50 8 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 Kd 8.1 7.3925 7.9 4
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 IC50 7.4 7.12 39.8 5
ATPase family AAA domain-containing protein 2B
CHEMBL2176775
 Kd 6.78 6.78 166.9 1
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 6.2 6.2 631.0 1
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 6.0 6.0 1000.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 5.9 5.9 1258.9 1
Bromodomain-containing protein 9
CHEMBL3108640
 Kd 5.9 5.9 1258.9 1
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 Kd 5.8 5.8 1584.9 1
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 5.7 5.7 1995.3 1
Protein polybromo-1
CHEMBL1795184
 Kd 5.6 5.6 2511.9 1
Bromodomain-containing protein 7
CHEMBL3085622
 Kd 5.5 5.5 3162.3 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.4 5.4 3981.1 3
Bromodomain adjacent to zinc finger domain protein 2A
CHEMBL3108642
 Kd 5.4 5.4 3981.1 1
Bromodomain adjacent to zinc finger domain protein 2B
CHEMBL1741220
 Kd 5.1 5.1 7943.3 1
Bromodomain-containing protein 8
CHEMBL3588731
 Kd 5.1 5.1 7943.3 1
Peregrin
CHEMBL3132741
 Kd 4.6 4.6 25118.9 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 = 7.943 nM 8.1 Binding affinity to ATAD2 in human HUT78 cells incubated for 45 mins by mass spe... 26230603
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 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 = 60.0 nM 7.22 Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed... 26230603
ATPase family AAA domain-containing protein 2 IC50 = 63.1 nM 7.2 Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unkno... 26230603
ATPase family AAA domain-containing protein 2 Kd = 63.1 nM 7.2 Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed... 26230603
ATPase family AAA domain-containing protein 2 Kd = 90.0 nM 7.05 Binding affinity to N-terminal GST tagged human ATAD2 expressed in Escherichia c... 33084328
ATPase family AAA domain-containing protein 2 IC50 = 158.49 nM 6.8 Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unkno... 26230603
ATPase family AAA domain-containing protein 2 IC50 = 158.49 nM 6.8 Inhibition of N-terminal FLAG-6His-tagged TEV-fused ATAD2 (981 to 1121 residues)... 30226378
ATPase family AAA domain-containing protein 2B Kd = 166.9 nM 6.78 Binding affinity to N-terminal GST tagged human ATAD2B (953-1085 residues) expre... 33084328
Bromodomain-containing protein 2 Kd = 630.96 nM 6.2 Binding affinity to BRD2 in human HUT78 cells incubated for 45 mins by mass spec... 26230603
Bromodomain-containing protein 3 Kd = 1000.0 nM 6.0 Binding affinity to BRD3 in human HUT78 cells incubated for 45 mins by mass spec... 26230603
Bromodomain-containing protein 4 Kd = 1258.93 nM 5.9 Binding affinity to BRD4 in human HUT78 cells incubated for 45 mins by mass spec... 26230603
Bromodomain-containing protein 9 Kd = 1258.93 nM 5.9 Binding affinity to BRD9 in human HUT78 cells incubated for 45 mins by mass spec... 26230603
Transcription initiation factor TFIID subunit 1 Kd = 1584.89 nM 5.8 Binding affinity to TAF1 in human HUT78 cells incubated for 45 mins by mass spec... 26230603
Bromodomain testis-specific protein Kd = 1995.26 nM 5.7 Binding affinity to BRDT in human HUT78 cells incubated for 45 mins by mass spec... 26230603
Protein polybromo-1 Kd = 2511.89 nM 5.6 Binding affinity to PBRM1 in human HUT78 cells incubated for 45 mins by mass spe... 26230603
Bromodomain-containing protein 7 Kd = 3162.28 nM 5.5 Binding affinity to BRD7 in human HUT78 cells incubated for 45 mins by mass spec... 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 = 3981.07 nM 5.4 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 3
33084328 10.1021/acs.jmedchem.0c01178 ATPase family AAA domain-containing protein 2B 2
26230603 10.1021/acs.jmedchem.5b00773 ADMET 2
26230603 10.1021/acs.jmedchem.5b00773 Bromodomain-containing protein 9 1
33084328 10.1021/acs.jmedchem.0c01178 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 KAT2B 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 testis-specific protein 1
26230603 10.1021/acs.jmedchem.5b00773 Tyrosine-protein kinase BAZ1B 1
26230603 10.1021/acs.jmedchem.5b00773 Bromodomain-containing protein 8 1
26230603 10.1021/acs.jmedchem.5b00773 Bromodomain-containing protein 7 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

Data from ChEMBL 36 via Core Engine