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Compound Detail

CHEMBL5418168

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CCOc1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418168
Phase Preclinical
Structure Type MOL
InChI Key VGCIGDWQVMZIFE-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
4.71
ALogP
6
HBA
3
HBD
88.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O2
MW 389.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.53

Activity Summary

IC50 6 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 8.72 8.72 1.9 1
SK-OV-3
CHEMBL614925
 IC50 7.76 7.76 17.4 1
B16-F10
CHEMBL612656
 IC50 7.68 7.68 20.7 1
HepG2
CHEMBL395
 IC50 6.89 6.89 127.8 1
A549
CHEMBL392
 IC50 6.76 6.76 173.1 1
HeLa
CHEMBL399
 IC50 6.21 6.21 613.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 1.9 nM 8.72 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 36621138
SK-OV-3 IC50 = 17.4 nM 7.76 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 36621138
B16-F10 IC50 = 20.7 nM 7.68 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 36621138
HepG2 IC50 = 127.8 nM 6.89 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36621138
A549 IC50 = 173.1 nM 6.76 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36621138
HeLa IC50 = 613.4 nM 6.21 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 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