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

CHEMBL3655950

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
O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3655950
Phase Preclinical
Structure Type MOL
InChI Key LIIWIMDSZVNYHY-UHFFFAOYSA-N
5
Targets
29
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
1.70
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C14H14N4O2
MW 270.29
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.86

Activity Summary

IC50 29 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.77 8.7467 1.7 12
Histone deacetylase 1
CHEMBL325
 IC50 7.03 7.03 94.0 6
Histone deacetylase 2
CHEMBL1937
 IC50 6.89 6.89 128.0 5
Histone deacetylase 3
CHEMBL1829
 IC50 6.8 6.688 158.0 5
697
CHEMBL2366253
 IC50 5.47 5.47 3390.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2 hr Mus musculus
T1/2 0.2 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 1.7 nM 8.77 Inhibition of N-terminal GST-tagged full-length human HDAC6 expressed in Sf9 inf... 33799069
Histone deacetylase 6 IC50 = 1.7 nM 8.77 Inhibition of HDAC6 (unknown origin) 34139324
Histone deacetylase 6 IC50 = 1.7 nM 8.77 Inhibition of HDAC6 (unknown origin) 36073117
Histone deacetylase 6 IC50 = 1.7 nM 8.77 Inhibition of N-terminal GST-tagged HDAC6 (unknown origin) expressed in baculovi... 34992037
Histone deacetylase 6 IC50 = 1.7 nM 8.77 Inhibition of HDAC6 (unknown origin) 34619465
Histone deacetylase 6 IC50 = 1.7 nM 8.77 Inhibition of N-terminal GST-tagged full length human HDAC6 expressed in baculov... 36399875
Histone deacetylase 6 IC50 = 1.7 nM 8.77 HDAC Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the fi... -
Histone deacetylase 6 IC50 = 1.7 nM 8.77 Inhibition of HADC6 (unknown origin) 31415174
Histone deacetylase 6 IC50 = 2.0 nM 8.7 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 6 IC50 = 2.0 nM 8.7 Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expresse... 31710483
Histone deacetylase 6 IC50 = 2.0 nM 8.7 Inhibition of heat inactivated recombinant human HDAC6 expressed in HEK293T cell... 33139110
Histone deacetylase 6 IC50 = 2.0 nM 8.7 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 1 IC50 = 94.0 nM 7.03 Inhibition of HDAC1 (unknown origin) 36073117
Histone deacetylase 1 IC50 = 94.0 nM 7.03 HDAC Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the fi... -
Histone deacetylase 1 IC50 = 94.0 nM 7.03 Inhibition of N-terminal GST-tagged full length human HDAC1 expressed in baculov... 36399875
Histone deacetylase 1 IC50 = 94.0 nM 7.03 Inhibition of N-terminal GST-tagged HDAC1 (unknown origin) expressed in baculovi... 34992037
Histone deacetylase 1 IC50 = 94.0 nM 7.03 Inhibition of HADC1 (unknown origin) 31415174
Histone deacetylase 1 IC50 = 94.0 nM 7.03 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 2 IC50 = 128.0 nM 6.89 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 2 IC50 = 128.0 nM 6.89 Inhibition of HDAC2 (unknown origin) 36073117

Literature References

PubMed DOI Target Context # Activities
31710483 10.1021/acs.jmedchem.9b01194 Unchecked 3
- 10.6019/CHEMBL5724709 HEK-293T 2
34992037 10.1016/j.ejmech.2021.114090 ADMET 2
31710483 10.1021/acs.jmedchem.9b01194 ADMET 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5096127 Schistosoma mansoni 2
34139324 10.1016/j.bmcl.2021.128204 Histone deacetylase 6 1
34992037 10.1016/j.ejmech.2021.114090 Histone deacetylase 1 1
36073117 10.1021/acs.jmedchem.2c00853 Histone deacetylase 6 1
36073117 10.1021/acs.jmedchem.2c00853 Histone deacetylase 3 1
36073117 10.1021/acs.jmedchem.2c00853 Histone deacetylase 2 1
36073117 10.1021/acs.jmedchem.2c00853 Histone deacetylase 1 1
31415174 10.1021/acs.jmedchem.9b00924 Histone deacetylase 1 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
33799069 10.1016/j.ejmech.2021.113383 ADMET 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
31710483 10.1021/acs.jmedchem.9b01194 697 1
31710483 10.1021/acs.jmedchem.9b01194 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine