Compound Detail

CHEMBL539987

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Cc1ccc2oc(-c3ccc(OCCOCCOCCOCCOCCOc4ccc(-c5cc(=O)c6cc(C)ccc6o5)cc4)cc3)cc(=O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL539987
Phase	Preclinical
Structure Type	MOL
InChI Key	MJRMGLJQJOXSDU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

706.8

MW (Da)

7.37

ALogP

HBA

HBD

115.8

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 7.2

Ki 2 meas. best 6.72

IC50 1 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	EC50	7.2	7.195	63.2	2
Multidrug resistance-associated protein 1 CHEMBL3004	EC50	7.14	7.08	73.0	3
Multidrug resistance-associated protein 1 CHEMBL3004	Ki	6.72	6.71	190.0	2
ATP-dependent translocase ABCB1 CHEMBL4302	EC50	6.58	6.58	264.0	1
Leishmania donovani CHEMBL367	IC50	5.37	5.37	4300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	EC50	=	63.2	nM	7.2	Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan r...	31465686
Broad substrate specificity ATP-binding cassette transporter ABCG2	EC50	=	64.8	nM	7.19	Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as r...	31465686
Multidrug resistance-associated protein 1	EC50	=	73.0	nM	7.14	Reversal of MRP1-mediated doxorubicin-resistance in human 2008/MRP1 cells assess...	19725578
Multidrug resistance-associated protein 1	EC50	=	73.0	nM	7.14	Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubi...	30351934
Multidrug resistance-associated protein 1	EC50	=	110.7	nM	6.96	Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as rev...	31465686
Multidrug resistance-associated protein 1	Ki	=	190.0	nM	6.72	Inhibition of MRP1 in human 2008/MRP1 cells by dixon plot analysis	19725578
Multidrug resistance-associated protein 1	Ki	=	200.0	nM	6.7	Inhibition of MRP1 in human 2008/MRP1 cells by Lineweaver-Burke plot analysis	19725578
ATP-dependent translocase ABCB1	EC50	=	264.0	nM	6.58	Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as...	31465686
Leishmania donovani	IC50	=	4300.0	nM	5.37	Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote...	22989363

PubMed	DOI	Target Context	# Activities
19725578	10.1021/jm900194w	Multidrug resistance-associated protein 1	15
19725578	10.1021/jm900194w	ADMET	4
22989363	10.1021/jm301172v	Leishmania donovani	3
31465686	10.1021/acs.jmedchem.9b00963	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
19725578	10.1021/jm900194w	Unchecked	1
22989363	10.1021/jm301172v	RAW264.7	1
22320402	10.1021/jm201121b	Multidrug resistance-associated protein 1	1
24171478	10.1021/jm400930e	Multidrug resistance-associated protein 1	1
30351934	10.1021/acs.jmedchem.8b00834	Multidrug resistance-associated protein 1	1
30351934	10.1021/acs.jmedchem.8b00834	L929	1
30351934	10.1021/acs.jmedchem.8b00834	Unchecked	1
30351934	10.1021/acs.jmedchem.8b00834	ADMET	1
30351934	10.1021/acs.jmedchem.8b00834	No relevant target	1
31465686	10.1021/acs.jmedchem.9b00963	Unchecked	1
31465686	10.1021/acs.jmedchem.9b00963	Multidrug resistance-associated protein 1	1
31465686	10.1021/acs.jmedchem.9b00963	ATP-dependent translocase ABCB1	1

Data from ChEMBL 36 via Core Engine