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Compound Detail

CHEMBL4290831

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

Basic Information

ChEMBL ID CHEMBL4290831
Phase Preclinical
Structure Type MOL
InChI Key PLLXNDGROAAOQD-UHFFFAOYSA-N
Parent Compound CHEMBL4300235
Active Moiety CHEMBL4300235
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
4.63
ALogP
7
HBA
5
HBD
145.3
PSA (Ų)
0.14
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 C26H31ClN6O4
MW 527.03
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.88

Activity Summary

IC50 10 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 10.0 10.0 0.1 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.05 9.05 0.9 1
Histone deacetylase 1
CHEMBL325
 IC50 6.11 6.11 774.0 1
MCF7
CHEMBL387
 IC50 5.96 5.96 1090.0 1
KMS-12-BM
CHEMBL4296455
 IC50 5.94 5.94 1160.0 1
MDA-MB-231
CHEMBL400
 IC50 5.81 5.81 1540.0 1
HCT-116
CHEMBL394
 IC50 5.71 5.71 1970.0 1
HEL 92.1.7
CHEMBL4296425
 IC50 5.6 5.6 2530.0 1
Unchecked
CHEMBL612545
 IC50 5.5 5.5 3170.0 1
PC-3
CHEMBL390
 IC50 5.42 5.42 3840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 0.1 nM 10.0 Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... 30243158
Tyrosine-protein kinase JAK2 IC50 = 0.9 nM 9.05 Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for ... 30243158
Histone deacetylase 1 IC50 = 774.0 nM 6.11 Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... 30243158
MCF7 IC50 = 1090.0 nM 5.96 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30243158
KMS-12-BM IC50 = 1160.0 nM 5.94 Antiproliferative activity against human KMS-12-BM cells after 72 hrs by MTT ass... 30243158
MDA-MB-231 IC50 = 1540.0 nM 5.81 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 30243158
HCT-116 IC50 = 1970.0 nM 5.71 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30243158
HEL 92.1.7 IC50 = 2530.0 nM 5.6 Antiproliferative activity against human HEL 92.1.7 cells after 72 hrs by MTT as... 30243158
Unchecked IC50 = 3170.0 nM 5.5 Antiproliferative activity against human XG6 cells after 72 hrs by MTT assay 30243158
PC-3 IC50 = 3840.0 nM 5.42 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30243158

Literature References

PubMed DOI Target Context # Activities
30243158 10.1016/j.ejmech.2018.09.024 Unchecked 7
30243158 10.1016/j.ejmech.2018.09.024 Tyrosine-protein kinase JAK2 3
30243158 10.1016/j.ejmech.2018.09.024 Histone deacetylase 6 2
30243158 10.1016/j.ejmech.2018.09.024 Histone deacetylase 1 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 KMS-12-BM 1
30243158 10.1016/j.ejmech.2018.09.024 Histone deacetylase 1/2/3 1

Data from ChEMBL 36 via Core Engine