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Compound Detail

CHEMBL114283

DANIQUIDONE
🧪 Phase II
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🧪 Phase II
Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114283
Name DANIQUIDONE
Phase Phase II
Structure Type MOL
InChI Key SRIOCKJKFXAKHK-UHFFFAOYSA-N

Known Names

Batracylin BAY H 2049 BAY-H-2049 Daniquidona Daniquidone NSC-320846
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
16
Publications
6
Known Names
1
Indications

Molecular Properties

249.3
MW (Da)
2.32
ALogP
3
HBA
1
HBD
58.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C15H11N3O
MW 249.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.24

Indications

Neoplasms

Activity Summary

IC50 9 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.85 4.85 14000.0 1
A549
CHEMBL392
 IC50 4.33 4.33 46300.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.32 4.32 48000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.23 4.155 58400.0 4
HT-29
CHEMBL384
 IC50 4.19 4.19 64300.0 1
LNCaP
CHEMBL612518
 IC50 4.04 4.04 90200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 14000.0 nM 4.85 Tested for the inhibitory activity against CCRF CEM T- cell leukemia cells 7932571
A549 IC50 = 46300.0 nM 4.33 Cytotoxicity against human A549 cells after 120 hrs by MTT assay 26520842
Cytochrome P450 2D6 IC50 = 48000.0 nM 4.32 Inhibitory concentration against cytochrome P450 2D6 15481972
NON-PROTEIN TARGET IC50 = 58400.0 nM 4.23 Cytotoxicity against mouse WEHI1640 cells after 120 hrs by MTT assay 26520842
HT-29 IC50 = 64300.0 nM 4.19 Cytotoxicity against human HT-29 cells after 120 hrs by MTT assay 26520842
NON-PROTEIN TARGET IC50 = 66600.0 nM 4.18 Cytotoxicity against human HL60 cells after 120 hrs by MTT assay 26520842
NON-PROTEIN TARGET IC50 = 69900.0 nM 4.16 Cytotoxicity against mouse NIH/3T3 cells after 120 hrs by MTT assay 26520842
NON-PROTEIN TARGET IC50 = 88700.0 nM 4.05 Cytotoxicity against human HCT116 cells after 120 hrs by MTT assay 26520842
LNCaP IC50 = 90200.0 nM 4.04 Cytotoxicity against human LNCAP cells after 120 hrs by MTT assay 26520842

Literature References

PubMed DOI Target Context # Activities
26520842 10.1016/j.ejmech.2015.10.012 A549 5
26520842 10.1016/j.ejmech.2015.10.012 NON-PROTEIN TARGET 4
26520842 10.1016/j.ejmech.2015.10.012 HL-60 3
26520842 10.1016/j.ejmech.2015.10.012 Molecular identity unknown 2
7932571 10.1021/jm00046a028 CCRF-CEM 1
7932571 10.1021/jm00046a028 DNA topoisomerase 2-beta 1
7932571 10.1021/jm00046a028 Rattus norvegicus 1
7932571 10.1021/jm00046a028 ADMET 1
15481972 10.1021/jm049934e Cytochrome P450 2D6 1
26520842 10.1016/j.ejmech.2015.10.012 L1210 1
26520842 10.1016/j.ejmech.2015.10.012 P388 1
26520842 10.1016/j.ejmech.2015.10.012 MCF7 1
26520842 10.1016/j.ejmech.2015.10.012 LNCaP 1
26520842 10.1016/j.ejmech.2015.10.012 HT-29 1
26520842 10.1016/j.ejmech.2015.10.012 DNA topoisomerase 1 1
26520842 10.1016/j.ejmech.2015.10.012 DNA topoisomerase 2-alpha 1

Data from ChEMBL 36 via Core Engine