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Compound Detail

CHEMBL5413209

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Cc1c(F)cccc1Nc1cc(Nc2cccc(NC(=O)C3CC3)c2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413209
Phase Preclinical
Structure Type MOL
InChI Key JSWDJSOOKMAYQJ-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
4.76
ALogP
5
HBA
3
HBD
78.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20FN5O
MW 377.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.72

Activity Summary

IC50 6 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 7.75 7.75 17.8 1
MDA-MB-231
CHEMBL400
 IC50 7.63 7.63 23.4 1
A549
CHEMBL392
 IC50 7.55 7.55 27.9 1
SK-OV-3
CHEMBL614925
 IC50 7.5 7.5 31.6 1
HeLa
CHEMBL399
 IC50 7.21 7.21 62.2 1
HepG2
CHEMBL395
 IC50 6.37 6.37 429.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 17.8 nM 7.75 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 36621138
MDA-MB-231 IC50 = 23.4 nM 7.63 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 36621138
A549 IC50 = 27.9 nM 7.55 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36621138
SK-OV-3 IC50 = 31.6 nM 7.5 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 36621138
HeLa IC50 = 62.2 nM 7.21 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36621138
HepG2 IC50 = 429.3 nM 6.37 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