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Compound Detail

CHEMBL190381

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COc1cc(-c2cc(-c3ccc(F)cc3)[nH]n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190381
Phase Preclinical
Structure Type MOL
InChI Key HQLJZRUDHDHKCR-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

328.3
MW (Da)
3.91
ALogP
4
HBA
1
HBD
56.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17FN2O3
MW 328.34
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.08

Activity Summary

IC50 11 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 6.32 6.32 480.0 1
HOP-62
CHEMBL614643
 IC50 6.25 6.25 560.0 1
SiHa
CHEMBL612542
 IC50 5.97 5.97 1080.0 1
A549
CHEMBL392
 IC50 5.42 5.42 3800.0 1
HEp-2
CHEMBL614735
 IC50 5.42 5.42 3810.0 1
DU-145
CHEMBL613508
 IC50 5.41 5.41 3870.0 1
HT-29
CHEMBL384
 IC50 5.32 5.32 4750.0 1
SW-620
CHEMBL612262
 IC50 5.23 5.23 5900.0 1
OVCAR-5
CHEMBL614214
 IC50 5.19 5.19 6450.0 1
PC-3
CHEMBL390
 IC50 5.05 5.05 8930.0 1
SNB-78
CHEMBL612543
 IC50 4.65 4.65 22450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 480.0 nM 6.32 Antiproliferative activity against human colon cancer HCT-15 cell line 15893928
HOP-62 IC50 = 560.0 nM 6.25 Antiproliferative activity against human cancer HOP-62 cell line 15893928
SiHa IC50 = 1080.0 nM 5.97 Antiproliferative activity against human SIHA cell line 15893928
A549 IC50 = 3800.0 nM 5.42 Antiproliferative activity against human cancer A-549 cell line 15893928
HEp-2 IC50 = 3810.0 nM 5.42 Antiproliferative activity against human cancer Hep-2 cell line 15893928
DU-145 IC50 = 3870.0 nM 5.41 Antiproliferative activity against human cancer DU-145 cell line 15893928
HT-29 IC50 = 4750.0 nM 5.32 Antiproliferative activity against Colon cancer HT-29 cell line 15893928
SW-620 IC50 = 5900.0 nM 5.23 Inhibitory concentration against human colon cancer SW-620 cell line 15893928
OVCAR-5 IC50 = 6450.0 nM 5.19 Antiproliferative activity against human cancer OVCAR-5 cell line 15893928
PC-3 IC50 = 8930.0 nM 5.05 Antiproliferative activity against prostate cancer PC-3 cell line 15893928
SNB-78 IC50 = 22450.0 nM 4.65 Antiproliferative activity against human cancer SNB-78 cell line 15893928

Literature References

PubMed DOI Target Context # Activities
15893928 10.1016/j.bmcl.2005.03.121 HT-29 1
15893928 10.1016/j.bmcl.2005.03.121 SK-OV-3 1
15893928 10.1016/j.bmcl.2005.03.121 OVCAR-5 1
15893928 10.1016/j.bmcl.2005.03.121 SNB-78 1
15893928 10.1016/j.bmcl.2005.03.121 HCT-15 1
15893928 10.1016/j.bmcl.2005.03.121 SW-620 1
15893928 10.1016/j.bmcl.2005.03.121 A549 1
15893928 10.1016/j.bmcl.2005.03.121 HOP-62 1
15893928 10.1016/j.bmcl.2005.03.121 HEp-2 1
15893928 10.1016/j.bmcl.2005.03.121 SiHa 1
15893928 10.1016/j.bmcl.2005.03.121 PC-3 1
15893928 10.1016/j.bmcl.2005.03.121 DU-145 1

Data from ChEMBL 36 via Core Engine