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Compound Detail

CHEMBL4851752

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

Basic Information

ChEMBL ID CHEMBL4851752
Phase Preclinical
Structure Type MOL
InChI Key VXTGDFJKZHEOKD-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
1.86
ALogP
10
HBA
4
HBD
171.0
PSA (Ų)
0.21
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N8O3
MW 396.41
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.88

Activity Summary

IC50 11 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.7 5.7 1990.0 1
Bel-7402
CHEMBL614279
 IC50 5.69 5.69 2030.0 1
SK-HEP1
CHEMBL614912
 IC50 5.51 5.51 3080.0 1
Huh-7
CHEMBL614039
 IC50 5.0 5.0 9910.0 1
MCF7
CHEMBL387
 IC50 4.91 4.91 12440.0 1
SNU-423
CHEMBL1075584
 IC50 4.9 4.9 12580.0 1
HeLa
CHEMBL399
 IC50 4.81 4.81 15440.0 1
MDA-MB-231
CHEMBL400
 IC50 4.72 4.72 18970.0 1
HCT-116
CHEMBL394
 IC50 4.67 4.67 21480.0 1
Hep 3B2
CHEMBL4296437
 IC50 4.47 4.47 34180.0 1
CNE-2
CHEMBL4296409
 IC50 4.42 4.42 37580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 1990.0 nM 5.7 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 34509167
Bel-7402 IC50 = 2030.0 nM 5.69 Antiproliferative activity against human Bel-7402 cells assessed as inhibition o... 34509167
SK-HEP1 IC50 = 3080.0 nM 5.51 Antiproliferative activity against human SK-HEP1 cells assessed as inhibition of... 34509167
Huh-7 IC50 = 9910.0 nM 5.0 Antiproliferative activity against human Huh-7 cells assessed as inhibition of c... 34509167
MCF7 IC50 = 12440.0 nM 4.91 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34509167
SNU-423 IC50 = 12580.0 nM 4.9 Antiproliferative activity against human SNU-423 cells assessed as inhibition of... 34509167
HeLa IC50 = 15440.0 nM 4.81 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 34509167
MDA-MB-231 IC50 = 18970.0 nM 4.72 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34509167
HCT-116 IC50 = 21480.0 nM 4.67 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 34509167
Hep 3B2 IC50 = 34180.0 nM 4.47 Antiproliferative activity against human Hep3B cells assessed as inhibition of c... 34509167
CNE-2 IC50 = 37580.0 nM 4.42 Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... 34509167

Literature References

PubMed DOI Target Context # Activities
34509167 10.1016/j.ejmech.2021.113824 HepG2 1
34509167 10.1016/j.ejmech.2021.113824 MDA-MB-231 1
34509167 10.1016/j.ejmech.2021.113824 HCT-116 1
34509167 10.1016/j.ejmech.2021.113824 MCF7 1
34509167 10.1016/j.ejmech.2021.113824 HeLa 1
34509167 10.1016/j.ejmech.2021.113824 CNE-2 1
34509167 10.1016/j.ejmech.2021.113824 A549 1
34509167 10.1016/j.ejmech.2021.113824 Huh-7 1
34509167 10.1016/j.ejmech.2021.113824 SNU-423 1
34509167 10.1016/j.ejmech.2021.113824 SK-HEP1 1
34509167 10.1016/j.ejmech.2021.113824 Bel-7402 1
34509167 10.1016/j.ejmech.2021.113824 Hep 3B2 1
34509167 10.1016/j.ejmech.2021.113824 PLC-PRF-5 1
34509167 10.1016/j.ejmech.2021.113824 Serine/threonine-protein kinase mTOR 1
34509167 10.1016/j.ejmech.2021.113824 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine