Compound Detail

CHEMBL5589998

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COC(=O)[C@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@@](C)(CC=C4c5cc6nc7cc(C(=O)N8CCN(CCN9CCOCC9)CC8)ccc7nc6c(C)c5C=C[C@]43C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5589998
Phase	Preclinical
Structure Type	MOL
InChI Key	FLISFLFNIHCDQC-FDMNAXLBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

760.0

MW (Da)

7.79

ALogP

HBA

HBD

88.1

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.42	5.42	3800.0	1
A549 CHEMBL392	IC50	5.12	5.12	7500.0	1
MCF-10A CHEMBL614321	IC50	5.02	5.02	9600.0	1
Bel-7402 CHEMBL614279	IC50	4.96	4.96	11100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	3800.0	nM	5.42	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	39106494
A549	IC50	=	7500.0	nM	5.12	Antiproliferative activity against human A549 cells assessed as reduction in cel...	39106494
MCF-10A	IC50	=	9600.0	nM	5.02	Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability...	39106494
Bel-7402	IC50	=	11100.0	nM	4.96	Antiproliferative activity against human Bel-7402 cells assessed as reduction in...	39106494

PubMed	DOI	Target Context	# Activities
39106494	10.1021/acs.jnatprod.4c00373	A549	1
39106494	10.1021/acs.jnatprod.4c00373	MCF7	1
39106494	10.1021/acs.jnatprod.4c00373	Bel-7402	1
39106494	10.1021/acs.jnatprod.4c00373	MCF-10A	1
39106494	10.1021/acs.jnatprod.4c00373	ADMET	1

Data from ChEMBL 36 via Core Engine