Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3926851

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3926851
Phase Preclinical
Structure Type MOL
InChI Key KHQQNXFBTALTQF-UHFFFAOYSA-N
14
Targets
38
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
6.24
ALogP
4
HBA
1
HBD
67.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N4O
MW 394.48
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -0.84

Activity Summary

Kd 21 meas. best 9.23
IC50 10 meas. best 7.84
EC50 4 meas. best 7.75
Ki 3 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 9.23 8.93 0.6 3
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 9.19 9.0467 0.7 3
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.89 8.6175 1.3 4
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 8.42 8.1133 3.8 3
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 8.31 8.11 4.9 3
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.84 7.238 14.4 10
MT4
CHEMBL388
 EC50 7.75 7.75 18.0 1
SU-DHL10
CHEMBL4483268
 EC50 7.51 7.51 31.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 EC50 7.26 7.26 55.0 1
MM1.S
CHEMBL4296471
 EC50 7.24 7.24 58.0 1
CREB-binding protein
CHEMBL5747
 Kd 6.77 6.77 170.0 1
Histone acetyltransferase p300
CHEMBL3784
 Kd 6.66 6.66 220.0 1
Peregrin
CHEMBL3132741
 Kd 5.39 5.39 4100.0 1
Transcription intermediary factor 1-alpha
CHEMBL3108638
 Kd 5.39 5.275 4100.0 2
Bromodomain-containing protein 8
CHEMBL3588731
 Kd 5.23 5.23 5900.0 1
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 Kd 5.1 5.1 8000.0 1
Chromatin remodeling regulator CECR2
CHEMBL3108639
 Kd 5.09 5.09 8200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 2 Kd = 0.59 nM 9.23 Binding affinity to human partial length BRD2 bromodomain 2 isoform 1 (E348 to D... 30606676
Bromodomain-containing protein 3 Kd = 0.65 nM 9.19 Binding affinity to human partial length BRD3 bromodomain 2 (G306 to P416 residu... 30606676
Bromodomain-containing protein 3 Kd = 0.66 nM 9.18 Binding affinity to BRD3 bromodomain 1/2 (unknown origin) after 1 hr by bromosca... 30606676
Bromodomain-containing protein 2 Kd = 1.1 nM 8.96 Binding affinity to BRD2 bromodomain 1/2 (unknown origin) after 1 hr by bromosca... 30606676
Bromodomain-containing protein 4 Kd = 1.3 nM 8.89 Binding affinity to BRD4 bromodomain 1/2 (unknown origin) after 1 hr by bromosca... 30606676
Bromodomain-containing protein 3 Kd = 1.7 nM 8.77 Binding affinity to human partial length BRD3 bromodomain 1 (P24 to E144 residue... 30606676
Bromodomain-containing protein 2 Kd = 2.5 nM 8.6 Binding affinity to human partial length BRD2 bromodomain 1 long isoform (K71 to... 30606676
Bromodomain-containing protein 4 Kd = 2.8 nM 8.55 Binding affinity to full length BRD4 short isoform (unknown origin) after 1 hr b... 30606676
Bromodomain-containing protein 4 Kd = 2.9 nM 8.54 Binding affinity to human partial length BRD4 bromodomain 1 long isoform (N44 to... 30606676
Bromodomain-containing protein 4 Kd = 3.2 nM 8.49 Binding affinity to human partial length BRD4 bromodomain 2 long isoform (K333 t... 30606676
Bromodomain-containing protein 4 Ki = 3.8 nM 8.42 Inhibition of Cy5-linked JQ1 probe binding to recombinant human N-terminal TEV-c... 30606676
Bromodomain testis-specific protein Kd = 4.9 nM 8.31 Binding affinity to BRDT bromodomain 1/2 (unknown origin) after 1 hr by bromosca... 30606676
Bromodomain testis-specific protein Kd = 5.0 nM 8.3 Binding affinity to human partial length BRDT bromodomain 2 isoform b (K250 to E... 30606676
Bromodomain-containing protein 4 Ki = 7.5 nM 8.12 Inhibition of Cy5-linked JQ1 probe binding to recombinant human N-terminal TEV-c... 30606676
Bromodomain-containing protein 4 IC50 = 14.4 nM 7.84 Amplified Luminescent Proximity Homogeneous Assay (ALPHA): Binding of the bromod... -
Bromodomain-containing protein 4 IC50 = 14.4 nM 7.84 Amplified Luminescent Proximity Homogeneous Assay (ALPHA): Binding of the bromod... -
Bromodomain-containing protein 4 Ki = 16.0 nM 7.8 Inhibition of tetra-acetylated Histone H4 peptide binding to recombinant human N... 30606676
MT4 EC50 = 18.0 nM 7.75 Cytotoxicity against human MT4 cells assessed as reduction in cell viability aft... 30606676
Bromodomain testis-specific protein Kd = 19.0 nM 7.72 Binding affinity to human partial length BRDT bromodomain 1 isoform b (N21 to E1... 30606676
SU-DHL10 EC50 = 31.0 nM 7.51 Antiproliferative activity against human SU-DHL10 cells 30606676

Literature References

PubMed DOI Target Context # Activities
30606676 10.1016/j.bmc.2018.11.020 Unchecked 352
30606676 10.1016/j.bmc.2018.11.020 Bromodomain-containing protein 4 15
30606676 10.1016/j.bmc.2018.11.020 ADMET 12
30606676 10.1016/j.bmc.2018.11.020 Bromodomain-containing protein 3 5
30606676 10.1016/j.bmc.2018.11.020 Bromodomain-containing protein 2 5
30606676 10.1016/j.bmc.2018.11.020 SU-DHL10 5
30606676 10.1016/j.bmc.2018.11.020 MM1.S 4
30606676 10.1016/j.bmc.2018.11.020 Bromodomain testis-specific protein 3
30606676 10.1016/j.bmc.2018.11.020 Protein polybromo-1 2
30606676 10.1016/j.bmc.2018.11.020 Transcription intermediary factor 1-alpha 2
30606676 10.1016/j.bmc.2018.11.020 Bromodomain-containing protein 8 2
30606676 10.1016/j.bmc.2018.11.020 Transcription activator BRG1 2
30606676 10.1016/j.bmc.2018.11.020 CREB-binding protein 2
30606676 10.1016/j.bmc.2018.11.020 Bromodomain adjacent to zinc finger domain protein 2A 1
30606676 10.1016/j.bmc.2018.11.020 Bromodomain adjacent to zinc finger domain protein 2B 1
30606676 10.1016/j.bmc.2018.11.020 Bromodomain-containing protein 1 1
30606676 10.1016/j.bmc.2018.11.020 ATPase family AAA domain-containing protein 2B 1
30606676 10.1016/j.bmc.2018.11.020 ATPase family AAA domain-containing protein 2 1
30606676 10.1016/j.bmc.2018.11.020 Bromodomain-containing protein 9 1
30606676 10.1016/j.bmc.2018.11.020 Peregrin 1

Data from ChEMBL 36 via Core Engine