Compound Detail

CHEMBL4470842

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COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)CCCCCl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4470842
Phase	Preclinical
Structure Type	MOL
InChI Key	XMFDPIBIMQOLAJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

415.9

MW (Da)

4.88

ALogP

HBA

HBD

69.0

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H22ClNO5
MW	415.87
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-0.27

Activity Summary

IC50 14 meas. best 8.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	8.15	8.15	7.0	1
NCI-H460 CHEMBL396	IC50	8.15	8.15	7.0	1
A2780S CHEMBL4296398	IC50	8.15	8.15	7.0	1
Unchecked CHEMBL612545	IC50	8.15	8.15	7.0	2
DU-145 CHEMBL613508	IC50	8.15	8.15	7.0	1
HCT-8 CHEMBL613510	IC50	8.15	8.15	7.0	1
NCI-H358 CHEMBL614135	IC50	8.15	8.15	7.0	1
Bel-7402 CHEMBL614279	IC50	8.15	8.15	7.0	1
ZR-75-1 CHEMBL614393	IC50	8.15	8.15	7.0	1
SK-HEP1 CHEMBL614912	IC50	8.15	8.15	7.0	1
HCT-116 CHEMBL394	IC50	7.62	7.62	24.1	1
SK-OV-3 CHEMBL614925	IC50	7.45	7.45	35.5	1
HepG2 CHEMBL395	IC50	7.44	7.44	36.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	7.0	nM	8.15	Antiproliferative activity against mouse C26 cells after 24 hrs by MTT assay	27213819
HCT-8	IC50	=	7.0	nM	8.15	Antiproliferative activity against human HCT8 cells after 24 hrs by MTT assay	27213819
NCI-H358	IC50	=	7.0	nM	8.15	Antiproliferative activity against human NCI-H358 cells after 24 hrs by MTT assa...	27213819
NCI-H460	IC50	=	7.0	nM	8.15	Antiproliferative activity against human H460 cells after 24 hrs by MTT assay	27213819
SK-HEP1	IC50	=	7.0	nM	8.15	Antiproliferative activity against human SKHEP1 cells after 24 hrs by MTT assay	27213819
Bel-7402	IC50	=	7.0	nM	8.15	Antiproliferative activity against human Bel7402 cells after 24 hrs by MTT assay	27213819
MCF7	IC50	=	7.0	nM	8.15	Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay	27213819
ZR-75-1	IC50	=	7.0	nM	8.15	Antiproliferative activity against human ZR-75-1 cells after 24 hrs by MTT assay	27213819
Unchecked	IC50	=	7.0	nM	8.15	Antiproliferative activity against human ES2 cells after 24 hrs by MTT assay	27213819
A2780S	IC50	=	7.0	nM	8.15	Antiproliferative activity against human A2780S cells after 24 hrs by MTT assay	27213819
DU-145	IC50	=	7.0	nM	8.15	Antiproliferative activity against human DU145 cells after 24 hrs by MTT assay	27213819
HCT-116	IC50	=	24.1	nM	7.62	Antiproliferative activity against human HCT116 cells after 24 hrs by MTT assay	27213819
SK-OV-3	IC50	=	35.5	nM	7.45	Antiproliferative activity against human SKOV3 cells after 24 hrs by MTT assay	27213819
HepG2	IC50	=	36.1	nM	7.44	Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay	27213819

Literature References

PubMed	DOI	Target Context	# Activities
27213819	10.1021/acs.jmedchem.6b00158	Unchecked	3
27213819	10.1021/acs.jmedchem.6b00158	Tubulin	2
27213819	10.1021/acs.jmedchem.6b00158	SK-OV-3	1
27213819	10.1021/acs.jmedchem.6b00158	HCT-116	1
27213819	10.1021/acs.jmedchem.6b00158	HepG2	1
27213819	10.1021/acs.jmedchem.6b00158	No relevant target	1
27213819	10.1021/acs.jmedchem.6b00158	HCT-8	1
27213819	10.1021/acs.jmedchem.6b00158	NCI-H358	1
27213819	10.1021/acs.jmedchem.6b00158	NCI-H460	1
27213819	10.1021/acs.jmedchem.6b00158	SK-HEP1	1
27213819	10.1021/acs.jmedchem.6b00158	Bel-7402	1
27213819	10.1021/acs.jmedchem.6b00158	MCF7	1
27213819	10.1021/acs.jmedchem.6b00158	ZR-75-1	1
27213819	10.1021/acs.jmedchem.6b00158	A2780S	1
27213819	10.1021/acs.jmedchem.6b00158	DU-145	1

Data from ChEMBL 36 via Core Engine