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Compound Detail

CHEMBL3747698

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CNCCNc1c2c(c(NCCNC)c3occc13)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3747698
Phase Preclinical
Structure Type MOL
InChI Key WANXZCRSIOWLNA-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
2.47
ALogP
7
HBA
4
HBD
95.4
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N4O3
MW 392.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.32

Activity Summary

IC50 9 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.0 7.0 100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 6.91 100.0 2
HeLa
CHEMBL399
 IC50 6.77 6.77 170.0 1
CCRF-CEM
CHEMBL382
 IC50 6.72 6.72 190.0 1
K562
CHEMBL385
 IC50 6.68 6.68 210.0 1
ADMET
CHEMBL612558
 IC50 6.64 6.64 230.0 1
MRC5
CHEMBL614181
 IC50 6.11 6.11 780.0 1
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 5.41 5.41 3930.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 2.5 10'6/M Bos taurus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 26633734
L1210 IC50 = 100.0 nM 7.0 Antiproliferative activity against mouse L1210 cells after 48 hrs by MTT assay 26633734
NON-PROTEIN TARGET IC50 = 150.0 nM 6.82 Antiproliferative activity against human K562/4 cells after 72 hrs by MTT assay 26633734
HeLa IC50 = 170.0 nM 6.77 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 26633734
CCRF-CEM IC50 = 190.0 nM 6.72 Antiproliferative activity against human CEM cells after 72 hrs by MTT assay 26633734
K562 IC50 = 210.0 nM 6.68 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 26633734
ADMET IC50 = 230.0 nM 6.64 Antiproliferative activity against mouse NIH/3T3 cells after 48 hrs by cell impe... 26633734
MRC5 IC50 = 780.0 nM 6.11 Antiproliferative activity against human MRC5 cells after 72 hrs by cell impedan... 26633734
NAD-dependent protein deacetylase sirtuin-1 IC50 = 3930.0 nM 5.41 Inhibition of human recombinant SIRT1 deacetylase activity using Arg-His-Lys-Lys... 26633734

Literature References

PubMed DOI Target Context # Activities
26633734 10.1021/acs.jmedchem.5b00859 AGS 27
26633734 10.1021/acs.jmedchem.5b00859 K562 3
26633734 10.1021/acs.jmedchem.5b00859 ADMET 3
26633734 10.1021/acs.jmedchem.5b00859 NON-PROTEIN TARGET 2
26633734 10.1021/acs.jmedchem.5b00859 DNA topoisomerase 1 2
26633734 10.1021/acs.jmedchem.5b00859 Calf thymus DNA 2
26633734 10.1021/acs.jmedchem.5b00859 NAD-dependent protein deacetylase sirtuin-1 2
26633734 10.1021/acs.jmedchem.5b00859 Ecto-NOX disulfide-thiol exchanger 2 2
26633734 10.1021/acs.jmedchem.5b00859 HeLa 1
26633734 10.1021/acs.jmedchem.5b00859 CCRF-CEM 1
26633734 10.1021/acs.jmedchem.5b00859 L1210 1
26633734 10.1021/acs.jmedchem.5b00859 DNA topoisomerase 2-alpha 1
26633734 10.1021/acs.jmedchem.5b00859 MRC5 1

Data from ChEMBL 36 via Core Engine