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Compound Detail

CHEMBL5269169

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COc1cc2c(Oc3ccc(NC(=O)C4CCN(c5ccc(F)cc5)C4=O)cc3)ccnc2cc1OCCCCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5269169
Phase Preclinical
Structure Type MOL
InChI Key BLMPKINHBQAHPE-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

630.7
MW (Da)
6.00
ALogP
8
HBA
3
HBD
139.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H35FN4O7
MW 630.67
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.03

Activity Summary

IC50 10 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 9.27 7.91 0.5 2
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 7.9 7.9 12.5 3
Histone deacetylase 1
CHEMBL325
 IC50 7.57 7.57 27.0 2
MCF7
CHEMBL387
 IC50 6.55 6.55 280.0 1
A549
CHEMBL392
 IC50 6.55 6.26 280.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 0.54 nM 9.27 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth i... 34052677
Hepatocyte growth factor receptor IC50 = 12.5 nM 7.9 Inhibition of c-MET (unknown origin) 34052677
Hepatocyte growth factor receptor IC50 = 12.5 nM 7.9 Inhibition of c-MET (unknown origin) 38733884
Hepatocyte growth factor receptor IC50 = 12.5 nM 7.9 Inhibition of c-Met (unknown origin) using FAM-labeled peptide as substrate pret... 37875056
Histone deacetylase 1 IC50 = 26.97 nM 7.57 Inhibition of HDAC1 (unknown origin) 38733884
Histone deacetylase 1 IC50 = 26.97 nM 7.57 Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate pretreated fo... 37875056
HCT-116 IC50 = 280.0 nM 6.55 Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ... 37875056
MCF7 IC50 = 280.0 nM 6.55 Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT... 37875056
A549 IC50 = 280.0 nM 6.55 Antiproliferative activity against human A549 cells measured after 72 hrs by MTT... 37875056
A549 IC50 = 1080.0 nM 5.97 Cytotoxicity against human A549 cells incubated for 72 hrs by MTT assay 34052677

Literature References

PubMed DOI Target Context # Activities
34052677 10.1016/j.ejmech.2021.113555 Hepatocyte growth factor receptor 1
34052677 10.1016/j.ejmech.2021.113555 HCT-116 1
34052677 10.1016/j.ejmech.2021.113555 A549 1
38733884 10.1016/j.ejmech.2024.116477 Hepatocyte growth factor receptor 1
38733884 10.1016/j.ejmech.2024.116477 Histone deacetylase 1 1
37875056 10.1016/j.ejmech.2023.115879 HCT-116 1
37875056 10.1016/j.ejmech.2023.115879 MCF7 1
37875056 10.1016/j.ejmech.2023.115879 A549 1
37875056 10.1016/j.ejmech.2023.115879 Hepatocyte growth factor receptor 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine