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Compound Detail

CHEMBL3747757

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CN(C)CCNc1c2c(c(NCCN(C)C)c3occc13)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3747757
Phase Preclinical
Structure Type MOL
InChI Key AKFCFWYZLYBDNQ-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
3.16
ALogP
7
HBA
2
HBD
77.8
PSA (Ų)
0.42
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 C24H28N4O3
MW 420.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.05

Activity Summary

IC50 6 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.92 6.92 120.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.82 6.75 150.0 2
L1210
CHEMBL386
 IC50 6.64 6.64 230.0 1
CCRF-CEM
CHEMBL382
 IC50 6.47 6.47 340.0 1
HeLa
CHEMBL399
 IC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 120.0 nM 6.92 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 26633734
NON-PROTEIN TARGET IC50 = 150.0 nM 6.82 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 26633734
NON-PROTEIN TARGET IC50 = 210.0 nM 6.68 Antiproliferative activity against human K562/4 cells after 72 hrs by MTT assay 26633734
L1210 IC50 = 230.0 nM 6.64 Antiproliferative activity against mouse L1210 cells after 48 hrs by MTT assay 26633734
CCRF-CEM IC50 = 340.0 nM 6.47 Antiproliferative activity against human CEM cells after 72 hrs by MTT assay 26633734
HeLa IC50 = 390.0 nM 6.41 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 26633734

Literature References

PubMed DOI Target Context # Activities
26633734 10.1021/acs.jmedchem.5b00859 AGS 11
26633734 10.1021/acs.jmedchem.5b00859 K562 2
26633734 10.1021/acs.jmedchem.5b00859 NON-PROTEIN TARGET 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

Data from ChEMBL 36 via Core Engine