Compound Detail

CHEMBL3326854

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CCCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3326854
Phase	Preclinical
Structure Type	MOL
InChI Key	WIIYQYWAPDCDNA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

358.4

MW (Da)

3.46

ALogP

HBA

HBD

120.4

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H18O7
MW	358.35
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	1.23

Activity Summary

IC50 16 meas. best 5.34

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H1792 CHEMBL1075525	IC50	5.34	5.34	4570.0	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	5.28	5.28	5300.0	1
NCI-H157 CHEMBL614783	IC50	5.2	5.2	6320.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.15	4.7486	7040.0	7
HeLa CHEMBL399	IC50	4.97	4.97	10590.0	1
NCI-H522 CHEMBL614387	IC50	4.9	4.9	12620.0	1
A549 CHEMBL392	IC50	4.87	4.87	13430.0	1
HOP-62 CHEMBL614643	IC50	4.68	4.68	20960.0	1
M14 CHEMBL614317	IC50	4.59	4.59	25550.0	1
DNA polymerase eta CHEMBL5542	IC50	4.21	4.21	62400.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	2.0	hr	Mus musculus
T1/2	1.0	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H1792	IC50	=	4570.0	nM	5.34	Anticancer activity against human NCI-H1792 cells by HTS assay	25139569
Replicase polyprotein 1ab	IC50	=	5300.0	nM	5.28	Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for...	36716583
NCI-H157	IC50	=	6320.0	nM	5.2	Anticancer activity against human NCI-H157 cells by HTS assay	25139569
NON-PROTEIN TARGET	IC50	=	7040.0	nM	5.15	Anticancer activity against human NCI-H1944 cells by HTS assay	25139569
NON-PROTEIN TARGET	IC50	=	9180.0	nM	5.04	Anticancer activity against human SKBR cells by HTS assay	25139569
HeLa	IC50	=	10590.0	nM	4.97	Anticancer activity against human HeLa cells by HTS assay	25139569
NCI-H522	IC50	=	12620.0	nM	4.9	Anticancer activity against human NCI-H522 cells by HTS assay	25139569
A549	IC50	=	13430.0	nM	4.87	Anticancer activity against human A549 cells by HTS assay	25139569
NON-PROTEIN TARGET	IC50	=	18900.0	nM	4.72	Anticancer activity against human M4E cells by HTS assay	25139569
NON-PROTEIN TARGET	IC50	=	19740.0	nM	4.71	Anticancer activity against human H460 cells by HTS assay	25139569
HOP-62	IC50	=	20960.0	nM	4.68	Anticancer activity against human HOP62 cells by HTS assay	25139569
M14	IC50	=	25550.0	nM	4.59	Anticancer activity against human M14 cells by HTS assay	25139569
NON-PROTEIN TARGET	IC50	=	26330.0	nM	4.58	Anticancer activity against human LOXIMVI cells by HTS assay	25139569
NON-PROTEIN TARGET	IC50	=	28950.0	nM	4.54	Anticancer activity against human 292G cells by HTS assay	25139569
NON-PROTEIN TARGET	IC50	=	31720.0	nM	4.5	Anticancer activity against human H266 cells by HTS assay	25139569
DNA polymerase eta	IC50	=	62400.0	nM	4.21	Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residue...	36621139

Literature References

PubMed	DOI	Target Context	# Activities
25139569	10.1016/j.bmcl.2014.08.006	NON-PROTEIN TARGET	9
36716583	10.1016/j.bmc.2023.117179	ADMET	2
25139569	10.1016/j.bmcl.2014.08.006	NCI-H157	1
25139569	10.1016/j.bmcl.2014.08.006	A549	1
25139569	10.1016/j.bmcl.2014.08.006	NCI-H1792	1
25139569	10.1016/j.bmcl.2014.08.006	NCI-H522	1
25139569	10.1016/j.bmcl.2014.08.006	HOP-62	1
25139569	10.1016/j.bmcl.2014.08.006	M14	1
25139569	10.1016/j.bmcl.2014.08.006	HeLa	1
36716583	10.1016/j.bmc.2023.117179	Replicase polyprotein 1ab	1
36716583	10.1016/j.bmc.2023.117179	No relevant target	1
36716583	10.1016/j.bmc.2023.117179	HEK293	1
36621139	10.1016/j.ejmech.2022.115044	DNA polymerase eta	1

Data from ChEMBL 36 via Core Engine