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Compound Detail

CHEMBL4291781

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CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(OCCCCCCCC(=O)NO)cc3)n2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291781
Phase Preclinical
Structure Type MOL
InChI Key SDXPGUJEJYDBOU-UHFFFAOYSA-N
Parent Compound CHEMBL4300664
Active Moiety CHEMBL4300664
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
5.07
ALogP
7
HBA
4
HBD
125.5
PSA (Ų)
0.15
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32ClN5O4
MW 514.03
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.93

Activity Summary

IC50 11 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.85 7.85 14.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.34 7.34 46.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.77 5.77 1701.0 1
HCT-116
CHEMBL394
 IC50 5.75 5.75 1800.0 1
KMS-12-BM
CHEMBL4296455
 IC50 5.71 5.71 1960.0 1
Jurkat
CHEMBL397
 IC50 5.46 5.46 3480.0 1
HEL 92.1.7
CHEMBL4296425
 IC50 5.41 5.41 3920.0 1
PC-3
CHEMBL390
 IC50 5.33 5.33 4730.0 1
MDA-MB-231
CHEMBL400
 IC50 5.27 5.27 5330.0 1
MCF7
CHEMBL387
 IC50 5.26 5.26 5530.0 1
Unchecked
CHEMBL612545
 IC50 4.99 4.99 10200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 14.0 nM 7.85 Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... 30243158
Tyrosine-protein kinase JAK2 IC50 = 46.0 nM 7.34 Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for ... 30243158
Histone deacetylase 1 IC50 = 1701.0 nM 5.77 Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... 30243158
HCT-116 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30243158
KMS-12-BM IC50 = 1960.0 nM 5.71 Antiproliferative activity against human KMS-12-BM cells after 72 hrs by MTT ass... 30243158
Jurkat IC50 = 3480.0 nM 5.46 Antiproliferative activity against human Jurkat cells after 72 hrs by MTT assay 30243158
HEL 92.1.7 IC50 = 3920.0 nM 5.41 Antiproliferative activity against human HEL 92.1.7 cells after 72 hrs by MTT as... 30243158
PC-3 IC50 = 4730.0 nM 5.33 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30243158
MDA-MB-231 IC50 = 5330.0 nM 5.27 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 30243158
MCF7 IC50 = 5530.0 nM 5.26 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30243158
Unchecked IC50 = 10200.0 nM 4.99 Antiproliferative activity against human XG6 cells after 72 hrs by MTT assay 30243158

Literature References

PubMed DOI Target Context # Activities
30243158 10.1016/j.ejmech.2018.09.024 Unchecked 18
30243158 10.1016/j.ejmech.2018.09.024 Tyrosine-protein kinase JAK2 1
30243158 10.1016/j.ejmech.2018.09.024 Histone deacetylase 1 1
30243158 10.1016/j.ejmech.2018.09.024 Histone deacetylase 6 1
30243158 10.1016/j.ejmech.2018.09.024 HCT-116 1
30243158 10.1016/j.ejmech.2018.09.024 MDA-MB-231 1
30243158 10.1016/j.ejmech.2018.09.024 MCF7 1
30243158 10.1016/j.ejmech.2018.09.024 PC-3 1
30243158 10.1016/j.ejmech.2018.09.024 TAMH 1
30243158 10.1016/j.ejmech.2018.09.024 HEL 92.1.7 1
30243158 10.1016/j.ejmech.2018.09.024 Jurkat 1
30243158 10.1016/j.ejmech.2018.09.024 KMS-12-BM 1

Data from ChEMBL 36 via Core Engine