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Compound Detail

CHEMBL4758378

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COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)ccc4=O)cc3)ccnc2cc1OCCCCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758378
Phase Preclinical
Structure Type MOL
InChI Key GHRAGOBMSUDFEQ-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

623.7
MW (Da)
5.67
ALogP
10
HBA
3
HBD
153.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H33N5O7
MW 623.67
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -1.04

Activity Summary

IC50 9 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.27 8.27 5.4 2
Histone deacetylase 1
CHEMBL325
 IC50 7.73 7.73 18.5 2
A549
CHEMBL392
 IC50 6.66 6.66 220.0 2
HCT-116
CHEMBL394
 IC50 6.66 6.66 220.0 1
MCF7
CHEMBL387
 IC50 5.8 5.8 1590.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 5.4 nM 8.27 Inhibition of c-MET(unknown origin) using FAM labelled peptide substrate preincu... 32738414
Hepatocyte growth factor receptor IC50 = 5.4 nM 8.27 Inhibition of c-MET (unknown origin) 38733884
Histone deacetylase 1 IC50 = 18.49 nM 7.73 Inhibition of human C-terminal Flag tagged HDAC1 (1 to 482 residues) expressed i... 32738414
Histone deacetylase 1 IC50 = 18.49 nM 7.73 Inhibition of HDAC1 (unknown origin) 38733884
HCT-116 IC50 = 220.0 nM 6.66 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 32738414
A549 IC50 = 220.0 nM 6.66 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 32738414
A549 IC50 = 220.0 nM 6.66 Antiproliferative activity against human A549 cells assessed as reduction in cel... 38733884
MCF7 IC50 = 1590.0 nM 5.8 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 32738414
MCF7 IC50 = 1590.0 nM 5.8 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 38733884

Literature References

PubMed DOI Target Context # Activities
32738414 10.1016/j.ejmech.2020.112651 HCT-116 23
32738414 10.1016/j.ejmech.2020.112651 Histone deacetylase 1 2
32738414 10.1016/j.ejmech.2020.112651 Hepatocyte growth factor receptor 2
32738414 10.1016/j.ejmech.2020.112651 MCF7 2
32738414 10.1016/j.ejmech.2020.112651 A549 2
38733884 10.1016/j.ejmech.2024.116477 Hepatocyte growth factor receptor 1
38733884 10.1016/j.ejmech.2024.116477 Histone deacetylase 1 1
38733884 10.1016/j.ejmech.2024.116477 MCF7 1
38733884 10.1016/j.ejmech.2024.116477 A549 1

Data from ChEMBL 36 via Core Engine