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Compound Detail

CHEMBL339505

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C#CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339505
Phase Preclinical
Structure Type MOL
InChI Key LWZDHLHMEOGKDZ-TXHRRWQRSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

583.7
MW (Da)
1.98
ALogP
9
HBA
4
HBD
166.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H41N3O8
MW 583.68
Aromatic Rings 0
Heavy Atoms 42
NP-Likeness 2.27

Activity Summary

IC50 11 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 7.58 6.11 26.0 3
PC-3
CHEMBL390
 IC50 5.44 5.415 3610.0 2
U-87 MG
CHEMBL614247
 IC50 5.4 5.4 4010.0 1
SK-OV-3
CHEMBL614925
 IC50 5.38 5.375 4150.0 2
A549
CHEMBL392
 IC50 5.34 5.34 4520.0 1
NHDF
CHEMBL614200
 IC50 5.13 5.13 7360.0 1
Unchecked
CHEMBL612545
 IC50 5.1 5.1 7880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 26.0 nM 7.58 Inhibition of oncogene product p185 erbB-2 from human breast cancer cells(SK-BR-... 7562911
PC-3 IC50 = 3610.0 nM 5.44 Antiproliferative activity against human PC-3 cells assessed as reduction in cel... 32663707
U-87 MG IC50 = 4010.0 nM 5.4 Antiproliferative activity against human U-87 MG cells assessed as reduction in ... 32663707
SK-BR-3 IC50 = 4010.0 nM 5.4 Anticancer activity against human SK-BR-3 cells assessed as cell growth inhibiti... 37210951
PC-3 IC50 = 4090.0 nM 5.39 Anticancer activity against human PC-3 cells assessed as cell growth inhibition ... 37210951
SK-OV-3 IC50 = 4150.0 nM 5.38 Antiproliferative activity against human SK-OV-3 cells assessed as reduction in ... 32663707
SK-OV-3 IC50 = 4230.0 nM 5.37 Anticancer activity against human SK-OV-3 cells assessed as cell growth inhibiti... 37210951
SK-BR-3 IC50 = 4440.0 nM 5.35 Antiproliferative activity against human SK-BR-3 cells assessed as reduction in ... 32663707
A549 IC50 = 4520.0 nM 5.34 Antiproliferative activity against human A549 cells assessed as reduction in cel... 32663707
NHDF IC50 = 7360.0 nM 5.13 Cytotoxicity against human HDF cells assessed as cell growth inhibition incubate... 37210951
Unchecked IC50 = 7880.0 nM 5.1 Cytotoxicity against human HDF cells assessed as reduction in cell growth incuba... 32663707

Literature References

PubMed DOI Target Context # Activities
32663707 10.1016/j.ejmech.2020.112624 Unchecked 6
37210951 10.1016/j.ejmech.2023.115450 ADMET 2
7562911 10.1021/jm00019a010 SK-BR-3 1
32663707 10.1016/j.ejmech.2020.112624 SK-BR-3 1
32663707 10.1016/j.ejmech.2020.112624 SK-OV-3 1
32663707 10.1016/j.ejmech.2020.112624 PC-3 1
32663707 10.1016/j.ejmech.2020.112624 U-87 MG 1
32663707 10.1016/j.ejmech.2020.112624 A549 1
37210951 10.1016/j.ejmech.2023.115450 SK-BR-3 1
37210951 10.1016/j.ejmech.2023.115450 SK-OV-3 1
37210951 10.1016/j.ejmech.2023.115450 PC-3 1
37210951 10.1016/j.ejmech.2023.115450 NHDF 1
37210951 10.1016/j.ejmech.2023.115450 Unchecked 1

Data from ChEMBL 36 via Core Engine