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Compound Detail

CHEMBL5173807

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CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cc3ccccc3n2OC)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5173807
Phase Preclinical
Structure Type MOL
InChI Key ROUDRKBLRFRFCY-GMFLJSBRSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

623.8
MW (Da)
3.07
ALogP
7
HBA
3
HBD
138.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H49N5O6
MW 623.80
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness 0.98

Activity Summary

IC50 8 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.72 6.72 190.0 1
HepG2
CHEMBL395
 IC50 6.72 6.72 190.0 1
CCD-18Co
CHEMBL4296405
 IC50 6.72 6.72 190.0 1
Hep 3B2
CHEMBL4296437
 IC50 6.72 6.72 190.0 1
AGS
CHEMBL613860
 IC50 6.72 6.72 190.0 1
MCF10
CHEMBL613878
 IC50 6.72 6.72 190.0 1
Huh-7
CHEMBL614039
 IC50 6.72 6.72 190.0 1
HA22T cell line
CHEMBL614807
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 190.0 nM 6.72 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 34826681
MCF10 IC50 = 190.0 nM 6.72 Antiproliferative activity against human MCF10 cells assessed as cell growth inh... 34826681
AGS IC50 = 190.0 nM 6.72 Antiproliferative activity against human AGS cells assessed as cell growth inhib... 34826681
HepG2 IC50 = 190.0 nM 6.72 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 34826681
Hep 3B2 IC50 = 190.0 nM 6.72 Antiproliferative activity against human Hep3B cells assessed as cell growth inh... 34826681
Huh-7 IC50 = 190.0 nM 6.72 Antiproliferative activity against human Huh-7 cells assessed as cell growth inh... 34826681
HA22T cell line IC50 = 190.0 nM 6.72 Antiproliferative activity against human HA22T cell line assessed as cell growth... 34826681
CCD-18Co IC50 = 190.0 nM 6.72 Cytotoxicity against human CCD-18Co assessed as cell growth inhibition 34826681

Literature References

PubMed DOI Target Context # Activities
33540228 10.1016/j.ejmech.2021.113213 Human immunodeficiency virus 1 4
34826681 10.1016/j.bmc.2021.116510 MCF7 1
34826681 10.1016/j.bmc.2021.116510 MCF10 1
34826681 10.1016/j.bmc.2021.116510 AGS 1
34826681 10.1016/j.bmc.2021.116510 HepG2 1
34826681 10.1016/j.bmc.2021.116510 Hep 3B2 1
34826681 10.1016/j.bmc.2021.116510 Huh-7 1
34826681 10.1016/j.bmc.2021.116510 HA22T cell line 1
34826681 10.1016/j.bmc.2021.116510 CCD-18Co 1

Data from ChEMBL 36 via Core Engine