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

CHEMBL3786012

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
Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786012
Phase Preclinical
Structure Type MOL
InChI Key QNOJAPBYTXGBLX-UHFFFAOYSA-N
6
Targets
10
Activities
3
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
3.75
ALogP
4
HBA
2
HBD
88.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18F2N2O4S
MW 432.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.90

Activity Summary

Ki 6 meas. best 7.57
EC50 2 meas. best 6.54
IC50 2 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 7.57 7.57 27.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 7.47 7.1367 34.0 3
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.46 7.46 35.0 1
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 6.96 6.96 110.0 1
Bromodomain testis-specific protein
CHEMBL1795185
 Ki 6.85 6.85 140.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 EC50 6.54 6.54 290.0 1
MX1
CHEMBL613704
 EC50 6.05 6.05 900.0 1
CREB-binding protein
CHEMBL5747
 IC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 233.33 mL.min-1.kg-1 Mus musculus
CL 115.0 mL.min-1.kg-1 Mus musculus
F 32.0 % Mus musculus
T1/2 1.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 2 Ki = 27.0 nM 7.57 Binding affinity to BRD2 BD1-BD2 (G73 to A560 residues) (unknown origin) after 1... 28268136
Bromodomain-containing protein 4 Ki = 34.0 nM 7.47 Binding affinity to BRD4 BD1 (K57 to E168 residues) (unknown origin) after 1 hr ... 28268136
Bromodomain-containing protein 4 IC50 = 35.0 nM 7.46 Binding affinity to His-tagged BRD4 bromodomain1 (unknown origin) (57 to 168 res... 26572217
Bromodomain-containing protein 4 Ki = 38.0 nM 7.42 Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed ... 28268136
Bromodomain-containing protein 3 Ki = 110.0 nM 6.96 Binding affinity to BRD3 BD1-BD2 (P24 to P416 residues) (unknown origin) after 1... 28268136
Bromodomain testis-specific protein Ki = 140.0 nM 6.85 Binding affinity to BRDT BD1-BD2 (N21 to P380 residues) (unknown origin) after 1... 28268136
Bromodomain-containing protein 4 EC50 = 290.0 nM 6.54 Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing... 28268136
Bromodomain-containing protein 4 Ki = 300.0 nM 6.52 Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown orig... 28268136
MX1 EC50 = 900.0 nM 6.05 Antiproliferative activity against human MX1 cells incubated over 72 hrs by Cell... 28268136
CREB-binding protein IC50 = 1000.0 nM 6.0 Inhibition of human CREBBP (R1081 to G1197 residues) expressed in bacterial expr... 28268136

Literature References

PubMed DOI Target Context # Activities
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain-containing protein 4 4
28268136 10.1016/j.bmcl.2017.02.057 Mus musculus 4
28268136 10.1016/j.bmcl.2017.02.057 CREB-binding protein 1
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain testis-specific protein 1
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain-containing protein 3 1
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain-containing protein 2 1
28268136 10.1016/j.bmcl.2017.02.057 E3 ubiquitin-protein ligase TRIM33 1
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain and WD repeat-containing protein 1 1
28268136 10.1016/j.bmcl.2017.02.057 Protein polybromo-1 1
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain and PHD finger-containing protein 3 1
28268136 10.1016/j.bmcl.2017.02.057 Peregrin 1
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain adjacent to zinc finger domain protein 2B 1
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain adjacent to zinc finger domain protein 2A 1
26572217 10.1021/acs.jmedchem.5b01514 Bromodomain-containing protein 4 1
28268136 10.1016/j.bmcl.2017.02.057 Bromodomain-containing protein 1 1
28268136 10.1016/j.bmcl.2017.02.057 Transcription intermediary factor 1-alpha 1
28268136 10.1016/j.bmcl.2017.02.057 No relevant target 1
28268136 10.1016/j.bmcl.2017.02.057 Liver 1
28268136 10.1016/j.bmcl.2017.02.057 OPM-2 1
28268136 10.1016/j.bmcl.2017.02.057 Plasma 1

Data from ChEMBL 36 via Core Engine