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Compound Detail

CHEMBL1652383

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CNCCNc1c2c(c(NCCNC)c3oc(C)cc13)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1652383
Phase Preclinical
Structure Type MOL
InChI Key RGBNIYXSDIDOEQ-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
2.78
ALogP
7
HBA
4
HBD
95.4
PSA (Ų)
0.26
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 C23H26N4O3
MW 406.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.28

Activity Summary

IC50 13 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.96 5.8775 110.0 4
K562
CHEMBL385
 IC50 6.92 6.92 120.0 2
CCRF-CEM
CHEMBL382
 IC50 6.82 6.82 150.0 2
L1210
CHEMBL386
 IC50 6.82 6.82 150.0 2
HeLa
CHEMBL399
 IC50 6.72 6.72 190.0 1
HCT-116
CHEMBL394
 IC50 6.1 5.95 800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 110.0 nM 6.96 Cytotoxicity against human Molt4/C8 cells after 72 hrs by MTT assay 21144624
K562 IC50 = 120.0 nM 6.92 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 21144624
K562 IC50 = 120.0 nM 6.92 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 26633734
L1210 IC50 = 150.0 nM 6.82 Cytotoxicity against mouse L1210 cells after 48 hrs by MTT assay 21144624
CCRF-CEM IC50 = 150.0 nM 6.82 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 21144624
CCRF-CEM IC50 = 150.0 nM 6.82 Antiproliferative activity against human CEM cells after 72 hrs by MTT assay 26633734
L1210 IC50 = 150.0 nM 6.82 Antiproliferative activity against mouse L1210 cells after 48 hrs by MTT assay 26633734
HeLa IC50 = 190.0 nM 6.72 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 26633734
HCT-116 IC50 = 800.0 nM 6.1 Cytotoxicity against human p53 knockout HCT116 cells after 72 hrs by MTT assay 21144624
HCT-116 IC50 = 1600.0 nM 5.8 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 21144624
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 26633734
NON-PROTEIN TARGET IC50 = 4200.0 nM 5.38 Cytotoxicity against human K562/4 cells after 72 hrs by MTT assay 21144624
NON-PROTEIN TARGET IC50 = 4260.0 nM 5.37 Antiproliferative activity against human K562/4 cells after 72 hrs by MTT assay 26633734

Literature References

PubMed DOI Target Context # Activities
21144624 10.1016/j.ejmech.2010.11.017 HCT-116 3
21144624 10.1016/j.ejmech.2010.11.017 NON-PROTEIN TARGET 2
21144624 10.1016/j.ejmech.2010.11.017 K562 2
21144624 10.1016/j.ejmech.2010.11.017 DNA topoisomerase 1 2
26633734 10.1021/acs.jmedchem.5b00859 K562 2
26633734 10.1021/acs.jmedchem.5b00859 NON-PROTEIN TARGET 2
21144624 10.1016/j.ejmech.2010.11.017 L1210 1
21144624 10.1016/j.ejmech.2010.11.017 CCRF-CEM 1
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