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Compound Detail

CHEMBL5432308

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O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)F)c3)ncn2)c1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5432308
Phase Preclinical
Structure Type MOL
InChI Key JQXVFDHRPZGRPG-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
5.25
ALogP
5
HBA
3
HBD
78.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19F2N5O
MW 395.41
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.49

Activity Summary

IC50 6 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 8.68 8.68 2.1 1
A549
CHEMBL392
 IC50 8.03 8.03 9.3 1
HepG2
CHEMBL395
 IC50 7.81 7.81 15.6 1
MDA-MB-231
CHEMBL400
 IC50 7.41 7.41 38.7 1
HeLa
CHEMBL399
 IC50 7.31 7.31 48.5 1
B16-F10
CHEMBL612656
 IC50 7.21 7.21 61.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 2.1 nM 8.68 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 36621138
A549 IC50 = 9.3 nM 8.03 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36621138
HepG2 IC50 = 15.6 nM 7.81 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36621138
MDA-MB-231 IC50 = 38.7 nM 7.41 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 36621138
HeLa IC50 = 48.5 nM 7.31 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36621138
B16-F10 IC50 = 61.3 nM 7.21 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 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