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Compound Detail

CHEMBL4293472

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COc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCCN4)cc(Br)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293472
Phase Preclinical
Structure Type MOL
InChI Key ZOCFAGRBSYHNTF-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

444.3
MW (Da)
3.49
ALogP
7
HBA
2
HBD
98.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18BrN3O4
MW 444.29
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.49

Activity Summary

IC50 9 meas. best 10.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 10.8 10.8 0.0 1
CHL-1
CHEMBL1075422
 IC50 8.4 8.4 4.0 1
HeLa
CHEMBL399
 IC50 8.07 8.07 8.6 1
Jurkat
CHEMBL397
 IC50 7.97 7.97 10.7 1
HT-29
CHEMBL384
 IC50 7.94 7.94 11.6 1
HCT-116
CHEMBL394
 IC50 7.93 7.93 11.7 1
SW480
CHEMBL612544
 IC50 7.82 7.82 15.3 1
A549
CHEMBL392
 IC50 7.5 7.5 31.5 1
B16-F10
CHEMBL612656
 IC50 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 0.016 nM 10.8 Antiproliferative activity against human A375 cells after 72 hrs by MTS assay 30099258
CHL-1 IC50 = 3.98 nM 8.4 Antiproliferative activity against human CHL-1 cells after 72 hrs by MTS assay 30099258
HeLa IC50 = 8.6 nM 8.07 Antiproliferative activity against human HeLa cells after 72 hrs by MTS assay 30099258
Jurkat IC50 = 10.7 nM 7.97 Antiproliferative activity against human Jurkat cells after 72 hrs by MTS assay 30099258
HT-29 IC50 = 11.6 nM 7.94 Antiproliferative activity against human HT-29 cells after 72 hrs by MTS assay 30099258
HCT-116 IC50 = 11.7 nM 7.93 Antiproliferative activity against human HCT116 cells after 72 hrs by MTS assay 30099258
SW480 IC50 = 15.3 nM 7.82 Antiproliferative activity against human SW480 cells after 72 hrs by MTS assay 30099258
A549 IC50 = 31.5 nM 7.5 Antiproliferative activity against human A549 cells after 72 hrs by MTS assay 30099258
B16-F10 IC50 = 32.0 nM 7.5 Antiproliferative activity against mouse B16F10 cells after 72 hrs by MTS assay 30099258

Literature References

PubMed DOI Target Context # Activities
30099258 10.1016/j.ejmech.2018.07.043 A-375 29
30099258 10.1016/j.ejmech.2018.07.043 HUVEC 3
30099258 10.1016/j.ejmech.2018.07.043 Unchecked 2
30099258 10.1016/j.ejmech.2018.07.043 PBMC 1
30099258 10.1016/j.ejmech.2018.07.043 Jurkat 1
30099258 10.1016/j.ejmech.2018.07.043 SW480 1
30099258 10.1016/j.ejmech.2018.07.043 HCT-116 1
30099258 10.1016/j.ejmech.2018.07.043 HT-29 1
30099258 10.1016/j.ejmech.2018.07.043 A549 1
30099258 10.1016/j.ejmech.2018.07.043 HeLa 1
30099258 10.1016/j.ejmech.2018.07.043 B16-F10 1
30099258 10.1016/j.ejmech.2018.07.043 CHL-1 1

Data from ChEMBL 36 via Core Engine