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Compound Detail

CHEMBL4451716

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CCOC(=O)c1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451716
Phase Preclinical
Structure Type MOL
InChI Key YLMDUYMZGLLJEV-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
3.51
ALogP
3
HBA
1
HBD
59.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14FNO3
MW 311.31
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.77

Activity Summary

IC50 10 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.8 7.61 16.0 4
CCRF-CEM
CHEMBL382
 IC50 7.7 7.7 20.0 1
BT-549
CHEMBL614072
 IC50 7.68 7.68 21.0 1
NCI-H1975
CHEMBL614348
 IC50 7.62 7.62 24.0 1
KB
CHEMBL398
 IC50 7.47 7.47 34.0 1
Hs-578T
CHEMBL614645
 IC50 7.47 7.47 34.0 1
MDA-MB-231
CHEMBL400
 IC50 7.46 7.46 35.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 16.0 nM 7.8 Antiproliferative activity against human CCRF-CEM/VBL cells assessed as reductio... 31419740
CCRF-CEM IC50 = 20.0 nM 7.7 Antiproliferative activity against human CCRF-CEM cells assessed as reduction in... 31419740
BT-549 IC50 = 21.0 nM 7.68 Antiproliferative activity against human BT549 cells assessed as reduction in ce... 31419740
Unchecked IC50 = 22.0 nM 7.66 Antiproliferative activity against human 37T cells assessed as reduction in cell... 31419740
NCI-H1975 IC50 = 24.0 nM 7.62 Antiproliferative activity against human NCI-H1975 cells assessed as reduction i... 31419740
Unchecked IC50 = 30.0 nM 7.52 Antiproliferative activity against human KBtax cells assessed as reduction in ce... 31419740
Hs-578T IC50 = 34.0 nM 7.47 Antiproliferative activity against human Hs578T cells assessed as reduction in c... 31419740
KB IC50 = 34.0 nM 7.47 Antiproliferative activity against human KB cells assessed as reduction in cell ... 31419740
MDA-MB-231 IC50 = 35.0 nM 7.46 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 31419740
Unchecked IC50 = 35.0 nM 7.46 Antiproliferative activity against human KB/VCR cells assessed as reduction in c... 31419740

Literature References

PubMed DOI Target Context # Activities
31419740 10.1016/j.ejmech.2019.111584 Unchecked 15
31419740 10.1016/j.ejmech.2019.111584 ADMET 7
31419740 10.1016/j.ejmech.2019.111584 NCI-H1975 6
31419740 10.1016/j.ejmech.2019.111584 MDA-MB-231 3
31419740 10.1016/j.ejmech.2019.111584 Tubulin 2
31419740 10.1016/j.ejmech.2019.111584 BT-549 1
31419740 10.1016/j.ejmech.2019.111584 Hs-578T 1
31419740 10.1016/j.ejmech.2019.111584 CCRF-CEM 1
31419740 10.1016/j.ejmech.2019.111584 KB 1
31419740 10.1016/j.ejmech.2019.111584 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine