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Compound Detail

CHEMBL4295033

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CC(=O)/C=C/c1cnc(C)c2c1COC1(CCCCC1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4295033
Phase Preclinical
Structure Type MOL
InChI Key SWQISAKZBWIDIS-VOTSOKGWSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

287.4
MW (Da)
3.56
ALogP
4
HBA
0
HBD
48.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO3
MW 287.36
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.64

Activity Summary

IC50 12 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.96 5.96 1100.0 1
HCT-15
CHEMBL612263
 IC50 5.82 5.82 1500.0 1
MDA-MB-231
CHEMBL400
 IC50 5.75 5.75 1800.0 1
M14
CHEMBL614317
 IC50 5.58 5.58 2600.0 1
HCT-116
CHEMBL394
 IC50 5.55 5.55 2800.0 1
NCI-H322M
CHEMBL614803
 IC50 5.34 5.34 4600.0 1
SNB-19
CHEMBL614164
 IC50 5.33 5.33 4700.0 1
PC-3
CHEMBL390
 IC50 5.26 5.26 5500.0 1
A498
CHEMBL614516
 IC50 5.19 5.19 6500.0 1
Unchecked
CHEMBL612545
 IC50 4.81 4.81 15600.0 1
HEK293
CHEMBL614818
 IC50 4.8 4.8 16000.0 1
OVCAR-4
CHEMBL614051
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30429098
HCT-15 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human HCT15 cells after 72 hrs by MTT assay 30429098
MDA-MB-231 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 30429098
M14 IC50 = 2600.0 nM 5.58 Antiproliferative activity against human M14 cells after 72 hrs by MTT assay 30429098
HCT-116 IC50 = 2800.0 nM 5.55 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30429098
NCI-H322M IC50 = 4600.0 nM 5.34 Antiproliferative activity against human NCI-H322M cells after 72 hrs by MTT ass... 30429098
SNB-19 IC50 = 4700.0 nM 5.33 Antiproliferative activity against human SNB19 cells after 72 hrs by MTT assay 30429098
PC-3 IC50 = 5500.0 nM 5.26 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30429098
A498 IC50 = 6500.0 nM 5.19 Antiproliferative activity against human A498 cells after 72 hrs by MTT assay 30429098
Unchecked IC50 = 15600.0 nM 4.81 Antiproliferative activity against HSF cells after 72 hrs by MTT assay 30429098
HEK293 IC50 = 16000.0 nM 4.8 Antiproliferative activity against human HEK293 cells after 72 hrs by MTT assay 30429098
OVCAR-4 IC50 = 19000.0 nM 4.72 Antiproliferative activity against human OVCAR4 cells after 72 hrs by MTT assay 30429098

Literature References

PubMed DOI Target Context # Activities
30429098 10.1016/j.bmc.2018.10.031 PC-3 27
30429098 10.1016/j.bmc.2018.10.031 Unchecked 3
30429098 10.1016/j.bmc.2018.10.031 MCF7 2
30429098 10.1016/j.bmc.2018.10.031 A498 2
30429098 10.1016/j.bmc.2018.10.031 SNB-19 2
30429098 10.1016/j.bmc.2018.10.031 M14 2
30429098 10.1016/j.bmc.2018.10.031 OVCAR-4 2
30429098 10.1016/j.bmc.2018.10.031 NCI-H322M 2
30429098 10.1016/j.bmc.2018.10.031 HCT-15 2
30429098 10.1016/j.bmc.2018.10.031 HCT-116 2
30429098 10.1016/j.bmc.2018.10.031 MDA-MB-231 2
30429098 10.1016/j.bmc.2018.10.031 HEK293 1
30429098 10.1016/j.bmc.2018.10.031 No relevant target 1

Data from ChEMBL 36 via Core Engine