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

CHEMBL2132936

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
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2132936
Phase Preclinical
Structure Type MOL
InChI Key DNVXATUJJDPFDM-UHFFFAOYSA-N
16
Targets
35
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

457.0
MW (Da)
5.53
ALogP
7
HBA
0
HBD
69.4
PSA (Ų)
0.49
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 C23H25ClN4O2S
MW 457.00
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.05

Activity Summary

IC50 23 meas. best 7.92
EC50 12 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.92 7.3236 12.1 11
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 7.8 7.4975 16.0 4
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 7.72 7.4533 19.1 3
MV4-11
CHEMBL613835
 EC50 7.41 7.41 39.0 1
HL-60
CHEMBL383
 EC50 7.29 7.29 51.0 1
Unchecked
CHEMBL612545
 EC50 7.19 6.8833 64.0 3
MV4-11
CHEMBL613835
 IC50 7.14 7.14 72.2 1
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 6.96 6.865 110.0 2
HEL 92.1.7
CHEMBL4296425
 EC50 6.75 6.75 180.0 1
RPMI-8226
CHEMBL614882
 EC50 6.59 6.59 258.0 1
DOHH-2
CHEMBL2366181
 EC50 6.55 6.55 279.0 1
Raji
CHEMBL614628
 EC50 6.48 6.48 330.0 1
SUD4
CHEMBL613711
 EC50 6.18 6.18 660.0 1
CCRF-CEM
CHEMBL382
 EC50 5.69 5.69 2037.0 1
Protein Tat
CHEMBL4011
 EC50 5.09 5.09 8100.0 1
MCF7
CHEMBL387
 IC50 4.54 4.54 28750.0 1
MDA-MB-231
CHEMBL400
 IC50 4.48 4.48 33040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 12.1 nM 7.92 Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 2 IC50 = 16.0 nM 7.8 Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 2 IC50 = 17.0 nM 7.77 Inhibition of recombinant human N-terminal GST-tagged BRD2 bromodomain-2 (339 to... 29172540
Bromodomain-containing protein 3 IC50 = 19.1 nM 7.72 Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 4 IC50 = 25.4 nM 7.59 Alphascreen assay. Binding to BRD4A (domain start/stop: N44-E168) by alphascreen... 20871596
Bromodomain-containing protein 2 IC50 = 26.1 nM 7.58 Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 4 IC50 = 26.0 nM 7.58 Inhibition of recombinant human BRD4 bromodomain-1 (342 to 460 residues) express... 29172540
Bromodomain-containing protein 4 IC50 = 28.4 nM 7.55 Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 4 IC50 = 35.0 nM 7.46 Inhibition of N-terminal 6His-tagged human BRD4 bromodomain 1 (44 to 168 residue... 28280261
MV4-11 EC50 = 39.0 nM 7.41 Antiproliferative activity against human MV4-11 cells after 72 hrs by Cell-Titer... 29259751
Bromodomain-containing protein 3 IC50 = 39.0 nM 7.41 Inhibition of recombinant human N-terminal GST-tagged BRD3 bromodomain-2 (306 to... 29172540
HL-60 EC50 = 51.0 nM 7.29 Antiproliferative activity against human HL60 cells after 72 hrs by Cell-TiterGl... 29259751
Bromodomain-containing protein 3 IC50 = 59.0 nM 7.23 Inhibition of recombinant human N-terminal GST-tagged BRD3 bromodomain-1 (29 to ... 29172540
Unchecked EC50 = 64.0 nM 7.19 Antiproliferative activity against human MLL-AF9 cells after 72 hrs by Cell-Tite... 29259751
Bromodomain-containing protein 4 IC50 = 68.0 nM 7.17 Inhibition of BRD4 BD2 (unknown origin) 35442700
MV4-11 IC50 = 72.2 nM 7.14 Antiproliferative activity against human MV4-11 cells 35714446
Bromodomain-containing protein 4 IC50 = 73.0 nM 7.14 Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to... 29172540
Bromodomain-containing protein 4 IC50 = 76.0 nM 7.12 Inhibition of recombinant human BRD4 bromodomain-1 (49 to 170 residues) expresse... 29172540
Bromodomain-containing protein 4 IC50 = 77.0 nM 7.11 Inhibition of binding of a tetra-acetylated histone H4 peptide to His-tagged hum... 29259751
Bromodomain-containing protein 4 IC50 = 103.0 nM 6.99 Inhibition of BRD4 (unknown origin) 35442700

Literature References

PubMed DOI Target Context # Activities
35442700 10.1021/acs.jmedchem.2c00135 MDA-MB-468 11
29172540 10.1021/acs.jmedchem.7b00275 MCF7 8
29172540 10.1021/acs.jmedchem.7b00275 MDA-MB-231 7
29259751 10.1021/acsmedchemlett.7b00389 Bromodomain-containing protein 4 5
30973727 10.1021/acs.jmedchem.9b00462 Protein Tat 4
29172540 10.1021/acs.jmedchem.7b00275 Elongation factor 2 4
29172540 10.1021/acs.jmedchem.7b00275 Bromodomain-containing protein 4 4
29259751 10.1021/acsmedchemlett.7b00389 Unchecked 3
36121464 10.1021/acs.jmedchem.2c00467 Unchecked 3
35442700 10.1021/acs.jmedchem.2c00135 Bromodomain-containing protein 4 3
36121464 10.1021/acs.jmedchem.2c00467 quadruplex DNA 3
29172540 10.1021/acs.jmedchem.7b00275 Bromodomain-containing protein 2 2
29172540 10.1021/acs.jmedchem.7b00275 Bromodomain-containing protein 3 2
29259751 10.1021/acsmedchemlett.7b00389 Bromodomain-containing protein 2 2
28873303 10.1021/acs.jmedchem.7b01185 Unchecked 2
35442700 10.1021/acs.jmedchem.2c00135 MDA-MB-231 2
35442700 10.1021/acs.jmedchem.2c00135 Unchecked 2
28606761 10.1016/j.bmcl.2017.05.063 PC-9 2
29172540 10.1021/acs.jmedchem.7b00275 Bromodomain testis-specific protein 1
29259751 10.1021/acsmedchemlett.7b00389 Bromodomain-containing protein 3 1

Data from ChEMBL 36 via Core Engine