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Compound Detail

CHEMBL5428583

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COc1cc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5428583
Phase Preclinical
Structure Type MOL
InChI Key LIDHTBBAZUFSGF-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
4.46
ALogP
6
HBA
3
HBD
88.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20FN5O2
MW 393.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.66

Activity Summary

IC50 6 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.37 7.37 42.7 1
HeLa
CHEMBL399
 IC50 7.18 7.18 65.9 1
MDA-MB-231
CHEMBL400
 IC50 6.97 6.97 106.9 1
B16-F10
CHEMBL612656
 IC50 6.7 6.7 198.6 1
A549
CHEMBL392
 IC50 6.66 6.66 217.6 1
HepG2
CHEMBL395
 IC50 6.47 6.47 341.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 42.7 nM 7.37 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 36621138
HeLa IC50 = 65.9 nM 7.18 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36621138
MDA-MB-231 IC50 = 106.9 nM 6.97 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 36621138
B16-F10 IC50 = 198.6 nM 6.7 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 36621138
A549 IC50 = 217.6 nM 6.66 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36621138
HepG2 IC50 = 341.6 nM 6.47 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36621138

Literature References

PubMed DOI Target Context # Activities
36621138 10.1016/j.ejmech.2022.115085 SK-OV-3 1
36621138 10.1016/j.ejmech.2022.115085 HepG2 1
36621138 10.1016/j.ejmech.2022.115085 MDA-MB-231 1
36621138 10.1016/j.ejmech.2022.115085 HeLa 1
36621138 10.1016/j.ejmech.2022.115085 B16-F10 1
36621138 10.1016/j.ejmech.2022.115085 A549 1

Data from ChEMBL 36 via Core Engine