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Compound Detail

CHEMBL4280540

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CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(OCCCCCC(=O)NO)c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280540
Phase Preclinical
Structure Type MOL
InChI Key PFEPTMLZZLNMAC-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
4.29
ALogP
7
HBA
4
HBD
125.5
PSA (Ų)
0.20
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N5O4
MW 449.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.16

Activity Summary

IC50 11 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.62 8.62 2.4 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.47 8.47 3.4 1
KMS-12-BM
CHEMBL4296455
 IC50 6.7 6.7 200.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.2 6.2 637.0 1
HCT-116
CHEMBL394
 IC50 6.1 6.1 790.0 1
Jurkat
CHEMBL397
 IC50 5.92 5.92 1190.0 1
MDA-MB-231
CHEMBL400
 IC50 5.91 5.91 1240.0 1
PC-3
CHEMBL390
 IC50 5.78 5.78 1660.0 1
HEL 92.1.7
CHEMBL4296425
 IC50 5.74 5.74 1830.0 1
MCF7
CHEMBL387
 IC50 5.59 5.59 2550.0 1
Unchecked
CHEMBL612545
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 2.4 nM 8.62 Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... 30243158
Tyrosine-protein kinase JAK2 IC50 = 3.4 nM 8.47 Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for ... 30243158
KMS-12-BM IC50 = 200.0 nM 6.7 Antiproliferative activity against human KMS-12-BM cells after 72 hrs by MTT ass... 30243158
Histone deacetylase 1 IC50 = 637.0 nM 6.2 Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... 30243158
HCT-116 IC50 = 790.0 nM 6.1 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30243158
Jurkat IC50 = 1190.0 nM 5.92 Antiproliferative activity against human Jurkat cells after 72 hrs by MTT assay 30243158
MDA-MB-231 IC50 = 1240.0 nM 5.91 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 30243158
PC-3 IC50 = 1660.0 nM 5.78 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30243158
HEL 92.1.7 IC50 = 1830.0 nM 5.74 Antiproliferative activity against human HEL 92.1.7 cells after 72 hrs by MTT as... 30243158
MCF7 IC50 = 2550.0 nM 5.59 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30243158
Unchecked IC50 = 3700.0 nM 5.43 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