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Compound Detail

CHEMBL31400

ELINAFIDE
🧪 Phase II
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🧪 Phase II
O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31400
Name ELINAFIDE
Phase Phase II
Structure Type MOL
InChI Key QUNOQBDEVTWCTA-UHFFFAOYSA-N

Known Names

Elinafida Elinafide LU-79553
11
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
3
Known Names

Molecular Properties

520.6
MW (Da)
3.45
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C31H28N4O4
MW 520.59
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.42

Activity Summary

IC50 21 meas. best 10.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 10.43 10.43 0.0 1
HT-29
CHEMBL384
 IC50 9.82 8.0667 0.1 6
U-937
CHEMBL612794
 IC50 9.47 9.47 0.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.15 9.15 0.7 1
P388
CHEMBL389
 IC50 8.82 8.82 1.5 1
NCI-H460
CHEMBL396
 IC50 8.1 8.1 8.0 1
Lewis lung carcinoma cell line
CHEMBL614088
 IC50 7.96 7.96 11.0 1
ADMET
CHEMBL612558
 IC50 7.92 7.92 12.0 1
MDA-MB-231
CHEMBL400
 IC50 7.22 7.22 60.0 1
PC-3
CHEMBL390
 IC50 7.16 6.665 70.0 4
HeLa
CHEMBL399
 IC50 7.16 7.16 70.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 0.037 nM 10.43 Inhibitory concentration of the drug resulting in inhibition of cell growth to 5... 11311063
HT-29 IC50 = 0.15 nM 9.82 Inhibitory concentration of the drug resulting in inhibition of cell growth to 5... 11311063
U-937 IC50 = 0.34 nM 9.47 Inhibitory concentration of the drug resulting in inhibition of cell growth to 5... 11311063
NON-PROTEIN TARGET IC50 = 0.7 nM 9.15 Inhibitory concentration required to reduce cell number to 50% of control cultur... 11311063
P388 IC50 = 1.5 nM 8.82 Inhibitory concentration required to reduce cell number to 50% of control cultur... 11311063
NCI-H460 IC50 = 8.0 nM 8.1 Cytotoxicity against human NCI-H460 cells after 3 days by cell counting analysis 21880496
Lewis lung carcinoma cell line IC50 = 11.0 nM 7.96 Inhibitory concentration required to reduce cell number to 50% of control cultur... 11311063
ADMET IC50 = 12.0 nM 7.92 Cytotoxicity against RAOSMC after 3 days by cell counting analysis 21880496
HT-29 IC50 = 14.0 nM 7.85 In vitro cytotoxicity against HT-29 (human colon adenocarcinoma) cell line. 9046334
HT-29 IC50 = 17.0 nM 7.77 In vitro cytotoxicity against human colon carcinoma (HT-29) cell line 14998328
HT-29 IC50 = 17.0 nM 7.77 Growth inhibitory concentration against human colon adenocarcinoma cell line (HT... 15084122
HT-29 IC50 = 17.0 nM 7.77 In vitro concentration required to reduce cell number to 50% in human colon carc... 12477366
HT-29 IC50 = 38.0 nM 7.42 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 19058969
MDA-MB-231 IC50 = 60.0 nM 7.22 Inhibition of human breast cancer cell line MDA-MB-231 growth 11965367
HeLa IC50 = 70.0 nM 7.16 In vitro concentration required to reduce cell number to 50% in human cervical c... 12477366
HeLa IC50 = 70.0 nM 7.16 In vitro cytotoxicity against human cervical carcinoma (HeLa) cell line 14998328
PC-3 IC50 = 70.0 nM 7.16 Inhibition of human prostate cancer cell line PC-3 growth 11965367
HeLa IC50 = 70.0 nM 7.16 Growth inhibitory concentration against human cervical carcinoma (HeLa) cell lin... 15084122
PC-3 IC50 = 320.0 nM 6.5 In vitro concentration required to reduce cell number to 50% in human postrate c... 12477366
PC-3 IC50 = 320.0 nM 6.5 In vitro cytotoxicity against human prostate carcinoma (PC-3) cell line 14998328

Literature References

PubMed DOI Target Context # Activities
9046334 10.1021/jm960295k Mus musculus 8
21880496 10.1016/j.bmc.2011.08.016 NCI-H460 6
11311063 10.1021/jm0003283 Unchecked 2
11311063 10.1021/jm0003283 HT-29 1
21880496 10.1016/j.bmc.2011.08.016 Nucleic Acid 1
11714603 10.1016/s0960-894x(01)00618-7 Tyrosine-protein kinase Lck 1
11714603 10.1016/s0960-894x(01)00618-7 HT-29 1
9046334 10.1021/jm960295k HT-29 1
11965367 10.1016/s0960-894x(02)00156-7 PC-3 1
11965367 10.1016/s0960-894x(02)00156-7 MDA-MB-231 1
11311063 10.1021/jm0003283 U-937 1
11311063 10.1021/jm0003283 MOLT-4 1
12477366 10.1021/jm020950q HT-29 1
11311063 10.1021/jm0003283 NON-PROTEIN TARGET 1
11311063 10.1021/jm0003283 Lewis lung carcinoma cell line 1
11311063 10.1021/jm0003283 P388 1
14998328 10.1021/jm0308850 PC-3 1
14998328 10.1021/jm0308850 HeLa 1
14998328 10.1021/jm0308850 HT-29 1
12477366 10.1021/jm020950q PC-3 1

Data from ChEMBL 36 via Core Engine