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Compound Detail

CHEMBL4464137

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N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cc(F)cc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464137
Phase Preclinical
Structure Type MOL
InChI Key NORBLXFFJZHFSZ-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

334.3
MW (Da)
4.34
ALogP
3
HBA
1
HBD
59.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12F2N2O
MW 334.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.17

Activity Summary

IC50 11 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 7.77 7.77 17.0 1
PANC-1
CHEMBL614139
 IC50 7.71 7.71 19.5 1
Unchecked
CHEMBL612545
 IC50 7.7 7.66 20.1 3
518A2
CHEMBL4483222
 IC50 7.58 7.58 26.4 1
EA.hy 926
CHEMBL4296410
 IC50 7.5 7.5 31.5 1
DLD-1
CHEMBL614285
 IC50 7.49 7.49 32.3 1
HCT-116
CHEMBL394
 IC50 7.33 7.33 47.0 1
HT-29
CHEMBL384
 IC50 6.75 6.75 176.0 1
Tubulin
CHEMBL2111354
 IC50 5.02 5.02 9600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 17.0 nM 7.77 Antiproliferative activity against human A2780 cells after 72 hrs by SRB assay 30503940
PANC-1 IC50 = 19.5 nM 7.71 Antiproliferative activity against human PANC1 cells after 72 hrs by MTT assay 30503940
Unchecked IC50 = 20.1 nM 7.7 Antiproliferative activity against human MCF7/Topo cells after 72 hrs by MTT ass... 30503940
Unchecked IC50 = 20.3 nM 7.69 Antiproliferative activity against human A2780cis cells after 72 hrs by SRB assa... 30503940
Unchecked IC50 = 25.8 nM 7.59 Antiproliferative activity against human KB-V1/Vbl cells after 72 hrs by MTT ass... 30503940
518A2 IC50 = 26.4 nM 7.58 Antiproliferative activity against human 518A2 cells after 72 hrs by MTT assay 30503940
EA.hy 926 IC50 = 31.5 nM 7.5 Antiproliferative activity against human EAhy926 cells after 72 hrs by MTT assay 30503940
DLD-1 IC50 = 32.3 nM 7.49 Antiproliferative activity against human DLD1 cells after 72 hrs by MTT assay 30503940
HCT-116 IC50 = 47.0 nM 7.33 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30503940
HT-29 IC50 = 176.0 nM 6.75 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 30503940
Tubulin IC50 = 9600.0 nM 5.02 Inhibition of porcine brain tubulin polymerization after 2 hrs 30503940

Literature References

PubMed DOI Target Context # Activities
30503940 10.1016/j.ejmech.2018.11.055 HT-29 14
30503940 10.1016/j.ejmech.2018.11.055 518A2 7
30503940 10.1016/j.ejmech.2018.11.055 Chorioallantoic membrane 7
30503940 10.1016/j.ejmech.2018.11.055 Unchecked 5
30503940 10.1016/j.ejmech.2018.11.055 A2780 4
30503940 10.1016/j.ejmech.2018.11.055 EA.hy 926 3
30503940 10.1016/j.ejmech.2018.11.055 Tubulin 2
30503940 10.1016/j.ejmech.2018.11.055 DLD-1 1
30503940 10.1016/j.ejmech.2018.11.055 PANC-1 1
30503940 10.1016/j.ejmech.2018.11.055 HCT-116 1

Data from ChEMBL 36 via Core Engine