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Compound Detail

CHEMBL4473535

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COc1c(Br)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473535
Phase Preclinical
Structure Type MOL
InChI Key RKMPPGICDUKHMA-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

486.2
MW (Da)
5.59
ALogP
4
HBA
1
HBD
68.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14Br2N2O2
MW 486.16
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.67

Activity Summary

IC50 11 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 7.92 7.92 12.1 1
PANC-1
CHEMBL614139
 IC50 7.83 7.83 14.7 1
EA.hy 926
CHEMBL4296410
 IC50 7.8 7.8 15.9 1
Unchecked
CHEMBL612545
 IC50 7.8 7.63 15.8 3
HCT-116
CHEMBL394
 IC50 7.72 7.72 19.1 1
518A2
CHEMBL4483222
 IC50 7.61 7.61 24.4 1
DLD-1
CHEMBL614285
 IC50 7.4 7.4 39.5 1
HT-29
CHEMBL384
 IC50 7.28 7.28 52.1 1
Tubulin
CHEMBL2111354
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 12.1 nM 7.92 Antiproliferative activity against human A2780 cells after 72 hrs by SRB assay 30503940
PANC-1 IC50 = 14.7 nM 7.83 Antiproliferative activity against human PANC1 cells after 72 hrs by MTT assay 30503940
Unchecked IC50 = 15.8 nM 7.8 Antiproliferative activity against human A2780cis cells after 72 hrs by SRB assa... 30503940
EA.hy 926 IC50 = 15.9 nM 7.8 Antiproliferative activity against human EAhy926 cells after 72 hrs by MTT assay 30503940
HCT-116 IC50 = 19.1 nM 7.72 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30503940
518A2 IC50 = 24.4 nM 7.61 Antiproliferative activity against human 518A2 cells after 72 hrs by MTT assay 30503940
Unchecked IC50 = 24.8 nM 7.61 Antiproliferative activity against human MCF7/Topo cells after 72 hrs by MTT ass... 30503940
Unchecked IC50 = 33.4 nM 7.48 Antiproliferative activity against human KB-V1/Vbl cells after 72 hrs by MTT ass... 30503940
DLD-1 IC50 = 39.5 nM 7.4 Antiproliferative activity against human DLD1 cells after 72 hrs by MTT assay 30503940
HT-29 IC50 = 52.1 nM 7.28 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 30503940
Tubulin IC50 = 13000.0 nM 4.89 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 6
30503940 10.1016/j.ejmech.2018.11.055 Chorioallantoic membrane 6
30503940 10.1016/j.ejmech.2018.11.055 Unchecked 4
30503940 10.1016/j.ejmech.2018.11.055 EA.hy 926 3
30503940 10.1016/j.ejmech.2018.11.055 A2780 2
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
30503940 10.1016/j.ejmech.2018.11.055 ADMET 1

Data from ChEMBL 36 via Core Engine