Compound Detail

CHEMBL3623611

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CCOC(=O)CCn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3623611
Phase	Preclinical
Structure Type	MOL
InChI Key	XPQJLRNKOTVYFP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

360.4

MW (Da)

4.10

ALogP

HBA

HBD

64.1

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H20N2O3
MW	360.41
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-0.69

Activity Summary

IC50 17 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
OE19 CHEMBL1075555	IC50	8.3	8.3	5.0	1
OE33 CHEMBL1075556	IC50	8.3	8.3	5.0	1
HT-29 CHEMBL384	IC50	8.3	8.3	5.0	1
MCF7 CHEMBL387	IC50	8.3	8.3	5.0	1
A549 CHEMBL392	IC50	8.3	8.3	5.0	2
HepG2 CHEMBL395	IC50	8.3	8.3	5.0	1
Jurkat CHEMBL397	IC50	8.3	8.3	5.0	1
HeLa CHEMBL399	IC50	8.3	8.3	5.0	1
PT-45 CHEMBL612586	IC50	8.3	8.3	5.0	1
ARO CHEMBL612590	IC50	8.3	8.3	5.0	1
NCI-H295R CHEMBL612593	IC50	8.3	8.3	5.0	1
A-375 CHEMBL613859	IC50	8.3	8.3	5.0	1
OVCAR-3 CHEMBL614213	IC50	8.3	8.3	5.0	1
MDA-MB-468 CHEMBL614335	IC50	8.3	8.3	5.0	1
Tubulin CHEMBL2095182	IC50	6.12	6.12	750.0	1
Tubulin CHEMBL2111464	IC50	6.12	6.12	750.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	5.0	nM	8.3	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	38870715
Jurkat	IC50	=	5.0	nM	8.3	Antiproliferative activity against human Jurkat cells assessed as reduction in c...	38870715
A-375	IC50	=	5.0	nM	8.3	Antiproliferative activity against human A-375 cells assessed as reduction in ce...	38870715
MDA-MB-468	IC50	=	5.0	nM	8.3	Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ...	38870715
A549	IC50	=	5.0	nM	8.3	Antiproliferative activity against human A549 cells assessed as reduction in cel...	38870715
OE33	IC50	=	5.0	nM	8.3	Antiproliferative activity against human OE33 cells assessed as reduction in cel...	38870715
OE19	IC50	=	5.0	nM	8.3	Antiproliferative activity against human OE19 cells assessed as reduction in cel...	38870715
PT-45	IC50	=	5.0	nM	8.3	Antiproliferative activity against human PT-45 cells assessed as reduction in ce...	38870715
HT-29	IC50	=	5.0	nM	8.3	Antiproliferative activity against human HT-29 cells assessed as reduction in ce...	38870715
A549	IC50	=	5.0	nM	8.3	Antiproliferative activity against human A549 cells assessed as reduction in cel...	38870715
ARO	IC50	=	5.0	nM	8.3	Antiproliferative activity against human ARO cells assessed as reduction in cell...	38870715
MCF7	IC50	=	5.0	nM	8.3	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	38870715
NCI-H295R	IC50	=	5.0	nM	8.3	Antiproliferative activity against human NCI-H295R cells assessed as reduction i...	38870715
OVCAR-3	IC50	=	5.0	nM	8.3	Antiproliferative activity against human OVCAR-3 cells assessed as reduction in ...	38870715
HeLa	IC50	=	5.0	nM	8.3	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	38870715
Tubulin	IC50	=	750.0	nM	6.12	Inhibition of bovine brain tubulin polymerization assessed as protein assembly a...	26418966
Tubulin	IC50	=	750.0	nM	6.12	Inhibition of tubulin polymerization (unknown origin)	38870715

Literature References

PubMed	DOI	Target Context	# Activities
26418966	10.1021/acs.jmedchem.5b00805	NON-PROTEIN TARGET	3
38870715	10.1016/j.bmc.2024.117791	A549	2
38870715	10.1016/j.bmc.2024.117791	Tubulin	2
26418966	10.1021/acs.jmedchem.5b00805	Tubulin	2
26418966	10.1021/acs.jmedchem.5b00805	MV4-11	1
38870715	10.1016/j.bmc.2024.117791	Jurkat	1
38870715	10.1016/j.bmc.2024.117791	MCF7	1
38870715	10.1016/j.bmc.2024.117791	NCI-H295R	1
38870715	10.1016/j.bmc.2024.117791	OVCAR-3	1
38870715	10.1016/j.bmc.2024.117791	HepG2	1
38870715	10.1016/j.bmc.2024.117791	HeLa	1
26418966	10.1021/acs.jmedchem.5b00805	THP-1	1
26418966	10.1021/acs.jmedchem.5b00805	Jurkat	1
26418966	10.1021/acs.jmedchem.5b00805	K562	1
26418966	10.1021/acs.jmedchem.5b00805	HL-60	1
26418966	10.1021/acs.jmedchem.5b00805	CCRF-CEM	1
26418966	10.1021/acs.jmedchem.5b00805	HeLa	1
26418966	10.1021/acs.jmedchem.5b00805	A549	1
26418966	10.1021/acs.jmedchem.5b00805	HT-29	1
26418966	10.1021/acs.jmedchem.5b00805	MCF7	1

Data from ChEMBL 36 via Core Engine