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Compound Detail

CHEMBL4283921

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

Basic Information

ChEMBL ID CHEMBL4283921
Phase Preclinical
Structure Type MOL
InChI Key PEVLHVVGNJJVNR-UHFFFAOYSA-N
Parent Compound CHEMBL4300935
Active Moiety CHEMBL4300935
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
4.68
ALogP
7
HBA
4
HBD
125.5
PSA (Ų)
0.17
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30ClN5O4
MW 500.00
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.95

Activity Summary

IC50 11 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.52 8.52 3.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.64 7.64 23.0 1
KMS-12-BM
CHEMBL4296455
 IC50 7.0 7.0 100.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.84 6.84 145.0 1
MCF7
CHEMBL387
 IC50 6.09 6.09 810.0 1
HCT-116
CHEMBL394
 IC50 6.0 6.0 990.0 1
PC-3
CHEMBL390
 IC50 5.83 5.83 1470.0 1
HEL 92.1.7
CHEMBL4296425
 IC50 5.82 5.82 1510.0 1
MDA-MB-231
CHEMBL400
 IC50 5.81 5.81 1560.0 1
Jurkat
CHEMBL397
 IC50 5.75 5.75 1770.0 1
Unchecked
CHEMBL612545
 IC50 5.68 5.68 2080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 3.0 nM 8.52 Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... 30243158
Tyrosine-protein kinase JAK2 IC50 = 23.0 nM 7.64 Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for ... 30243158
KMS-12-BM IC50 = 100.0 nM 7.0 Antiproliferative activity against human KMS-12-BM cells after 72 hrs by MTT ass... 30243158
Histone deacetylase 1 IC50 = 145.0 nM 6.84 Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... 30243158
MCF7 IC50 = 810.0 nM 6.09 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30243158
HCT-116 IC50 = 990.0 nM 6.0 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30243158
PC-3 IC50 = 1470.0 nM 5.83 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30243158
HEL 92.1.7 IC50 = 1510.0 nM 5.82 Antiproliferative activity against human HEL 92.1.7 cells after 72 hrs by MTT as... 30243158
MDA-MB-231 IC50 = 1560.0 nM 5.81 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 30243158
Jurkat IC50 = 1770.0 nM 5.75 Antiproliferative activity against human Jurkat cells after 72 hrs by MTT assay 30243158
Unchecked IC50 = 2080.0 nM 5.68 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