Compound Detail

CHEMBL155344

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N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2c-4ccc3c2ccc2ccccc23)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL155344
Phase	Preclinical
Structure Type	MOL
InChI Key	ODUKWYWEUZJFKM-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

481.5

MW (Da)

4.78

ALogP

HBA

HBD

97.8

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA polymerase I, thermostable CHEMBL3564	IC50	6.17	5.925	670.0	2
DNA topoisomerase 2-alpha CHEMBL1806	IC50	6.16	6.16	700.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.16	6.16	700.0	1
Unchecked CHEMBL612545	IC50	6.16	5.855	690.0	2
MCF7 CHEMBL387	IC50	6.0	5.9733	1000.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA polymerase I, thermostable	IC50	=	670.0	nM	6.17	Inhibition of Taq DNA polymerase	12570378
DNA topoisomerase 2-alpha	IC50	=	700.0	nM	6.16	Induction of poison effect at DNA topoisomerase 2 by G-quadruplex interaction po...	19595598
NON-PROTEIN TARGET	IC50	=	700.0	nM	6.16	Inhibition of human RPMI8226/S cell proliferation	19595598
Unchecked	IC50	=	690.0	nM	6.16	Cytotoxicity against human RPMI8226/S cells after 4 hrs by MTT assay	31592646
MCF7	IC50	=	1000.0	nM	6.0	Inhibition of human MCF7 cell proliferation	19595598
MCF7	IC50	=	1100.0	nM	5.96	Cytotoxicity of compound was tested against MCF-7 breast cancer cells	12570378
MCF7	IC50	=	1100.0	nM	5.96	Cytotoxicity against human MCF7 cells after 4 hrs by MTT assay	31592646
DNA polymerase I, thermostable	IC50	=	2100.0	nM	5.68	Inhibition of Taq DNA polymerase by TRAP assay	12570378
Unchecked	IC50	=	2800.0	nM	5.55	Cytotoxicity against doxorubicin-resistant human RPMI8226/S cells after 4 hrs by...	31592646

PubMed	DOI	Target Context	# Activities
31592646	10.1021/acs.jmedchem.9b00726	Unchecked	3
12570378	10.1021/jm0203377	RPMI-8226	2
12570378	10.1021/jm0203377	DNA polymerase I, thermostable	2
12570378	10.1021/jm0203377	NON-PROTEIN TARGET	1
12570378	10.1021/jm0203377	DNA topoisomerase II	1
12570378	10.1021/jm0203377	MCF7	1
19595598	10.1016/j.bmc.2009.06.053	MCF7	1
19595598	10.1016/j.bmc.2009.06.053	DNA topoisomerase 2-alpha	1
19595598	10.1016/j.bmc.2009.06.053	NON-PROTEIN TARGET	1
31592646	10.1021/acs.jmedchem.9b00726	MCF7	1

Data from ChEMBL 36 via Core Engine