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Compound Detail

CHEMBL4846560

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Nc1nc2cc(-c3nn(CCCCCCC(=O)NO)c4ncnc(N)c34)ccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846560
Phase Preclinical
Structure Type MOL
InChI Key FKVKATMLAUBQFC-UHFFFAOYSA-N
19
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
2.25
ALogP
10
HBA
4
HBD
171.0
PSA (Ų)
0.19
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N8O3
MW 410.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.85

Activity Summary

IC50 25 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 9.11 8.81 0.8 2
Histone deacetylase 6
CHEMBL1865
 IC50 8.82 8.405 1.5 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.77 8.445 1.7 2
Histone deacetylase 2
CHEMBL1937
 IC50 8.49 8.49 3.2 1
Histone deacetylase 3
CHEMBL1829
 IC50 8.34 8.34 4.6 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.68 7.16 21.0 2
HepG2
CHEMBL395
 IC50 5.79 5.79 1610.0 1
SK-HEP1
CHEMBL614912
 IC50 5.57 5.57 2690.0 1
A549
CHEMBL392
 IC50 5.54 5.01 2860.0 2
HCT-116
CHEMBL394
 IC50 5.42 5.345 3780.0 2
MV4-11
CHEMBL613835
 IC50 5.38 5.38 4130.0 1
CNE-2
CHEMBL4296409
 IC50 5.36 5.36 4360.0 1
Huh-7
CHEMBL614039
 IC50 5.24 5.24 5710.0 1
SNU-423
CHEMBL1075584
 IC50 5.21 5.21 6100.0 1
HeLa
CHEMBL399
 IC50 5.19 5.19 6410.0 1
MDA-MB-231
CHEMBL400
 IC50 5.07 5.07 8430.0 1
MCF7
CHEMBL387
 IC50 4.93 4.93 11850.0 1
Hep 3B2
CHEMBL4296437
 IC50 4.86 4.86 13960.0 1
L02
CHEMBL4296457
 IC50 4.61 4.61 24810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 0.78 nM 9.11 Inhibition of HDAC1 (unknown origin) 34314844
Histone deacetylase 6 IC50 = 1.5 nM 8.82 Inhibition of HDAC6 (unknown origin) 34314844
Serine/threonine-protein kinase mTOR IC50 = 1.7 nM 8.77 Inhibition of mTOR (unknown origin) 34314844
Histone deacetylase 1 IC50 = 3.1 nM 8.51 Inhibition of HDAC1 (unknown origin) using Ac-peptide as a substrate pretreated ... 34509167
Histone deacetylase 2 IC50 = 3.2 nM 8.49 Inhibition of HDAC2 (unknown origin) using Ac-peptide as a substrate pretreated ... 34509167
Histone deacetylase 3 IC50 = 4.6 nM 8.34 Inhibition of HDAC3 (unknown origin) using Ac-peptide as a substrate pretreated ... 34509167
Serine/threonine-protein kinase mTOR IC50 = 7.67 nM 8.12 Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate ... 34509167
Histone deacetylase 6 IC50 = 10.27 nM 7.99 Inhibition of HDAC6 (unknown origin) using Ac-peptide as a substrate pretreated ... 34509167
Histone deacetylase 8 IC50 = 21.0 nM 7.68 Inhibition of HDAC8 (unknown origin) 34314844
Histone deacetylase 8 IC50 = 231.0 nM 6.64 Inhibition of HDAC8 (unknown origin) using Ac-peptide as a substrate pretreated ... 34509167
HepG2 IC50 = 1610.0 nM 5.79 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 34509167
SK-HEP1 IC50 = 2690.0 nM 5.57 Antiproliferative activity against human SK-HEP1 cells assessed as inhibition of... 34509167
A549 IC50 = 2860.0 nM 5.54 Antiproliferative activity against human A549 cells assessed as reduction in cel... 34314844
HCT-116 IC50 = 3780.0 nM 5.42 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 34314844
MV4-11 IC50 = 4130.0 nM 5.38 Antiproliferative activity against human MV4-11 cells harboring FLT3-ITD mutant ... 34314844
CNE-2 IC50 = 4360.0 nM 5.36 Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... 34509167
HCT-116 IC50 = 5390.0 nM 5.27 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 34509167
Huh-7 IC50 = 5710.0 nM 5.24 Antiproliferative activity against human Huh-7 cells assessed as inhibition of c... 34509167
SNU-423 IC50 = 6100.0 nM 5.21 Antiproliferative activity against human SNU-423 cells assessed as inhibition of... 34509167
HeLa IC50 = 6410.0 nM 5.19 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 34509167

Literature References

PubMed DOI Target Context # Activities
34509167 10.1016/j.ejmech.2021.113824 HepG2 23
34509167 10.1016/j.ejmech.2021.113824 Serine/threonine-protein kinase mTOR 4
34314844 10.1016/j.bmcl.2021.128286 Unchecked 3
34509167 10.1016/j.ejmech.2021.113824 Histone deacetylase 6 2
34509167 10.1016/j.ejmech.2021.113824 ADMET 2
34509167 10.1016/j.ejmech.2021.113824 Histone deacetylase 2
34509167 10.1016/j.ejmech.2021.113824 MDA-MB-231 1
34509167 10.1016/j.ejmech.2021.113824 SK-HEP1 1
34509167 10.1016/j.ejmech.2021.113824 SNU-423 1
34509167 10.1016/j.ejmech.2021.113824 A549 1
34509167 10.1016/j.ejmech.2021.113824 CNE-2 1
34509167 10.1016/j.ejmech.2021.113824 HeLa 1
34509167 10.1016/j.ejmech.2021.113824 MCF7 1
34509167 10.1016/j.ejmech.2021.113824 HCT-116 1
34314844 10.1016/j.bmcl.2021.128286 Serine/threonine-protein kinase mTOR 1
34314844 10.1016/j.bmcl.2021.128286 Histone deacetylase 8 1
34314844 10.1016/j.bmcl.2021.128286 Histone deacetylase 6 1
34314844 10.1016/j.bmcl.2021.128286 MV4-11 1
34314844 10.1016/j.bmcl.2021.128286 HCT-116 1
34314844 10.1016/j.bmcl.2021.128286 A549 1

Data from ChEMBL 36 via Core Engine