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Compound Detail

CHEMBL4846776

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Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CCCCCCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846776
Phase Preclinical
Structure Type MOL
InChI Key ARDWVIIRTDNEHG-UHFFFAOYSA-N
20
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
3.19
ALogP
8
HBA
4
HBD
147.6
PSA (Ų)
0.17
QED
0
Ro5 Violations
10
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 -0.71

Activity Summary

IC50 20 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.02 8.02 9.5 1
Histone deacetylase 1
CHEMBL325
 IC50 7.7 7.7 20.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.62 7.62 24.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.47 7.47 34.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.04 7.04 92.3 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.13 6.13 733.0 1
CNE-2
CHEMBL4296409
 IC50 5.64 5.64 2270.0 1
HepG2
CHEMBL395
 IC50 5.52 5.52 3050.0 1
HCT-116
CHEMBL394
 IC50 5.26 5.26 5460.0 1
Huh-7
CHEMBL614039
 IC50 5.13 5.13 7380.0 1
HeLa
CHEMBL399
 IC50 5.13 5.13 7470.0 1
SNU-423
CHEMBL1075584
 IC50 5.12 5.12 7500.0 1
Hep 3B2
CHEMBL4296437
 IC50 5.08 5.08 8390.0 1
MDA-MB-231
CHEMBL400
 IC50 4.96 4.96 10970.0 1
SK-HEP1
CHEMBL614912
 IC50 4.95 4.95 11200.0 1
A549
CHEMBL392
 IC50 4.91 4.91 12250.0 1
PLC-PRF-5
CHEMBL1075561
 IC50 4.83 4.83 14870.0 1
Bel-7402
CHEMBL614279
 IC50 4.72 4.72 18860.0 1
MCF7
CHEMBL387
 IC50 4.61 4.61 24740.0 1
L02
CHEMBL4296457
 IC50 4.46 4.46 35080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 9.54 nM 8.02 Inhibition of HDAC6 (unknown origin) using Ac-peptide as a substrate pretreated ... 34509167
Histone deacetylase 1 IC50 = 20.0 nM 7.7 Inhibition of HDAC1 (unknown origin) using Ac-peptide as a substrate pretreated ... 34509167
Histone deacetylase 2 IC50 = 24.0 nM 7.62 Inhibition of HDAC2 (unknown origin) using Ac-peptide as a substrate pretreated ... 34509167
Histone deacetylase 3 IC50 = 34.0 nM 7.47 Inhibition of HDAC3 (unknown origin) using Ac-peptide as a substrate pretreated ... 34509167
Serine/threonine-protein kinase mTOR IC50 = 92.3 nM 7.04 Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate ... 34509167
Histone deacetylase 8 IC50 = 733.0 nM 6.13 Inhibition of HDAC8 (unknown origin) using Ac-peptide as a substrate pretreated ... 34509167
CNE-2 IC50 = 2270.0 nM 5.64 Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... 34509167
HepG2 IC50 = 3050.0 nM 5.52 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 34509167
HCT-116 IC50 = 5460.0 nM 5.26 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 34509167
Huh-7 IC50 = 7380.0 nM 5.13 Antiproliferative activity against human Huh-7 cells assessed as inhibition of c... 34509167
HeLa IC50 = 7470.0 nM 5.13 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 34509167
SNU-423 IC50 = 7500.0 nM 5.12 Antiproliferative activity against human SNU-423 cells assessed as inhibition of... 34509167
Hep 3B2 IC50 = 8390.0 nM 5.08 Antiproliferative activity against human Hep3B cells assessed as inhibition of c... 34509167
MDA-MB-231 IC50 = 10970.0 nM 4.96 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34509167
SK-HEP1 IC50 = 11200.0 nM 4.95 Antiproliferative activity against human SK-HEP1 cells assessed as inhibition of... 34509167
A549 IC50 = 12250.0 nM 4.91 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34509167
PLC-PRF-5 IC50 = 14870.0 nM 4.83 Antiproliferative activity against human PLC-PRF-5 cells assessed as inhibition ... 34509167
Bel-7402 IC50 = 18860.0 nM 4.72 Antiproliferative activity against human Bel-7402 cells assessed as inhibition o... 34509167
MCF7 IC50 = 24740.0 nM 4.61 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34509167
L02 IC50 = 35080.0 nM 4.46 Cytotoxicity against human L02 cells assessed as reduction in cell viability mea... 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
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 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 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