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Compound Detail

CHEMBL4870348

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CNC(=O)CCCCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4870348
Phase Preclinical
Structure Type MOL
InChI Key ZLJFPDJEZABMJB-UHFFFAOYSA-N
20
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.89
ALogP
9
HBA
3
HBD
150.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N8O2
MW 422.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.02

Activity Summary

IC50 20 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.6 8.6 2.5 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.47 8.47 3.4 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.39 8.39 4.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 8.17 8.17 6.7 1
Histone deacetylase 3
CHEMBL1829
 IC50 8.15 8.15 7.1 1
SNU-423
CHEMBL1075584
 IC50 6.55 6.55 280.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.48 6.48 334.0 1
CNE-2
CHEMBL4296409
 IC50 5.65 5.65 2250.0 1
Huh-7
CHEMBL614039
 IC50 5.56 5.56 2770.0 1
MDA-MB-231
CHEMBL400
 IC50 5.54 5.54 2900.0 1
HCT-116
CHEMBL394
 IC50 5.5 5.5 3150.0 1
HepG2
CHEMBL395
 IC50 5.44 5.44 3640.0 1
MCF7
CHEMBL387
 IC50 5.14 5.14 7220.0 1
L02
CHEMBL4296457
 IC50 5.09 5.09 8040.0 1
A549
CHEMBL392
 IC50 5.08 5.08 8360.0 1
Hep 3B2
CHEMBL4296437
 IC50 4.99 4.99 10280.0 1
SK-HEP1
CHEMBL614912
 IC50 4.97 4.97 10740.0 1
HeLa
CHEMBL399
 IC50 4.89 4.89 12910.0 1
Bel-7402
CHEMBL614279
 IC50 4.88 4.88 13150.0 1
PLC-PRF-5
CHEMBL1075561
 IC50 4.51 4.51 30540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 2.5 nM 8.6 Inhibition of HDAC1 (unknown origin) using Ac-peptide as a substrate pretreated ... 34509167
Histone deacetylase 2 IC50 = 3.4 nM 8.47 Inhibition of HDAC2 (unknown origin) using Ac-peptide as a substrate pretreated ... 34509167
Serine/threonine-protein kinase mTOR IC50 = 4.05 nM 8.39 Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate ... 34509167
Histone deacetylase 6 IC50 = 6.73 nM 8.17 Inhibition of HDAC6 (unknown origin) using Ac-peptide as a substrate pretreated ... 34509167
Histone deacetylase 3 IC50 = 7.1 nM 8.15 Inhibition of HDAC3 (unknown origin) using Ac-peptide as a substrate pretreated ... 34509167
SNU-423 IC50 = 280.0 nM 6.55 Antiproliferative activity against human SNU-423 cells assessed as inhibition of... 34509167
Histone deacetylase 8 IC50 = 334.0 nM 6.48 Inhibition of HDAC8 (unknown origin) using Ac-peptide as a substrate pretreated ... 34509167
CNE-2 IC50 = 2250.0 nM 5.65 Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... 34509167
Huh-7 IC50 = 2770.0 nM 5.56 Antiproliferative activity against human Huh-7 cells assessed as inhibition of c... 34509167
MDA-MB-231 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34509167
HCT-116 IC50 = 3150.0 nM 5.5 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 34509167
HepG2 IC50 = 3640.0 nM 5.44 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 34509167
MCF7 IC50 = 7220.0 nM 5.14 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34509167
L02 IC50 = 8040.0 nM 5.09 Cytotoxicity against human L02 cells assessed as reduction in cell viability mea... 34509167
A549 IC50 = 8360.0 nM 5.08 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34509167
Hep 3B2 IC50 = 10280.0 nM 4.99 Antiproliferative activity against human Hep3B cells assessed as inhibition of c... 34509167
SK-HEP1 IC50 = 10740.0 nM 4.97 Antiproliferative activity against human SK-HEP1 cells assessed as inhibition of... 34509167
HeLa IC50 = 12910.0 nM 4.89 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 34509167
Bel-7402 IC50 = 13150.0 nM 4.88 Antiproliferative activity against human Bel-7402 cells assessed as inhibition o... 34509167
PLC-PRF-5 IC50 = 30540.0 nM 4.51 Antiproliferative activity against human PLC-PRF-5 cells assessed as inhibition ... 34509167

Literature References

PubMed DOI Target Context # Activities
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 Histone deacetylase 6 2
34509167 10.1016/j.ejmech.2021.113824 Serine/threonine-protein kinase mTOR 2
34509167 10.1016/j.ejmech.2021.113824 Bel-7402 1
34509167 10.1016/j.ejmech.2021.113824 Histone deacetylase 8 1
34509167 10.1016/j.ejmech.2021.113824 Histone deacetylase 3 1
34509167 10.1016/j.ejmech.2021.113824 Histone deacetylase 2 1
34509167 10.1016/j.ejmech.2021.113824 Histone deacetylase 1 1
34509167 10.1016/j.ejmech.2021.113824 PLC-PRF-5 1
34509167 10.1016/j.ejmech.2021.113824 Hep 3B2 1
34509167 10.1016/j.ejmech.2021.113824 HepG2 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 Huh-7 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

Data from ChEMBL 36 via Core Engine