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Compound Detail

CHEMBL3945293

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O=C(CCCCCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3945293
Phase Preclinical
Structure Type MOL
InChI Key MCVHEQSOIJARSD-VOTSOKGWSA-N
4
Targets
9
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
5.72
ALogP
8
HBA
3
HBD
114.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N4O5
MW 532.64
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness 0.18

Activity Summary

IC50 9 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.3 8.3 5.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.8 7.8 15.8 1
Histone deacetylase 1
CHEMBL325
 IC50 5.63 5.63 2340.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.61 5.2183 2480.0 6

Pharmacokinetic Data

Parameter Value Units Species
CL 200.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.35 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 5.0 nM 8.3 Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]AT... 27541357
Histone deacetylase 6 IC50 = 15.8 nM 7.8 Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 12... 27541357
Histone deacetylase 1 IC50 = 2340.0 nM 5.63 Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 (1 ... 27541357
NON-PROTEIN TARGET IC50 = 2480.0 nM 5.61 Antiproliferative activity against human Jurkat cells 27541357
NON-PROTEIN TARGET IC50 = 5260.0 nM 5.28 Antiproliferative activity against mouse TAMH cells after 24 hrs by CellTiter-Gl... 27541357
NON-PROTEIN TARGET IC50 = 6230.0 nM 5.21 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 27541357
NON-PROTEIN TARGET IC50 = 6440.0 nM 5.19 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 27541357
NON-PROTEIN TARGET IC50 = 9480.0 nM 5.02 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 27541357
NON-PROTEIN TARGET IC50 = 10100.0 nM 5.0 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 9
27541357 10.1021/acs.jmedchem.6b00157 ADMET 2
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