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Compound Detail

CHEMBL3920872

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O=C(O)CCCCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3920872
Phase Preclinical
Structure Type MOL
InChI Key NPPBVGZMTQAIFX-AATRIKPKSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
5.90
ALogP
7
HBA
2
HBD
102.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33N3O5
MW 503.60
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.30

Activity Summary

IC50 6 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.59 8.59 2.6 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.55 5.55 2800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.22 4.975 6060.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 2.57 nM 8.59 Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]AT... 27541357
Histone deacetylase 6 IC50 = 2800.0 nM 5.55 Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 12... 27541357
NON-PROTEIN TARGET IC50 = 6060.0 nM 5.22 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 27541357
NON-PROTEIN TARGET IC50 = 8760.0 nM 5.06 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 27541357
NON-PROTEIN TARGET IC50 = 12000.0 nM 4.92 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 27541357
NON-PROTEIN TARGET IC50 = 20000.0 nM 4.7 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 27541357

Literature References

PubMed DOI Target Context # Activities
27541357 10.1021/acs.jmedchem.6b00157 NON-PROTEIN TARGET 4
27541357 10.1021/acs.jmedchem.6b00157 Histone deacetylase 1 1
27541357 10.1021/acs.jmedchem.6b00157 Tyrosine-protein kinase JAK2 1
27541357 10.1021/acs.jmedchem.6b00157 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine