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

CHEMBL3951291

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(CCCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3951291
Phase Preclinical
Structure Type MOL
InChI Key JYPOBYRVOBPYOU-SNAWJCMRSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
4.93
ALogP
8
HBA
3
HBD
114.8
PSA (Ų)
0.18
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N4O5
MW 504.59
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.19

Activity Summary

IC50 8 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.37 8.37 4.3 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.55 7.55 28.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.59 5.326 2560.0 5
Histone deacetylase 1
CHEMBL325
 IC50 5.39 5.39 4070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 4.3 nM 8.37 Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]AT... 27541357
Histone deacetylase 6 IC50 = 28.0 nM 7.55 Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 12... 27541357
NON-PROTEIN TARGET IC50 = 2560.0 nM 5.59 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 27541357
NON-PROTEIN TARGET IC50 = 2900.0 nM 5.54 Antiproliferative activity against human Jurkat cells 27541357
Histone deacetylase 1 IC50 = 4070.0 nM 5.39 Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 (1 ... 27541357
NON-PROTEIN TARGET IC50 = 4810.0 nM 5.32 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 27541357
NON-PROTEIN TARGET IC50 = 8070.0 nM 5.09 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 27541357
NON-PROTEIN TARGET IC50 = 8110.0 nM 5.09 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 27541357

Literature References

PubMed DOI Target Context # Activities
27541357 10.1021/acs.jmedchem.6b00157 NON-PROTEIN TARGET 7
27541357 10.1021/acs.jmedchem.6b00157 Tyrosine-protein kinase JAK2 1
27541357 10.1021/acs.jmedchem.6b00157 Histone deacetylase 6 1
27541357 10.1021/acs.jmedchem.6b00157 Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine