Compound Detail

CHEMBL5596125

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5596125
Phase	Preclinical
Structure Type	MOL
InChI Key	HIVREQHFXXFEFJ-MAYDPBKTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

718.0

MW (Da)

8.02

ALogP

HBA

HBD

78.9

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.4	5.4	4000.0	1
MCF7 CHEMBL387	IC50	5.37	5.37	4300.0	1
Bel-7402 CHEMBL614279	IC50	5.1	5.1	7900.0	1
MCF-10A CHEMBL614321	IC50	4.8	4.8	15900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	4000.0	nM	5.4	Antiproliferative activity against human A549 cells assessed as reduction in cel...	39106494
MCF7	IC50	=	4300.0	nM	5.37	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	39106494
Bel-7402	IC50	=	7900.0	nM	5.1	Antiproliferative activity against human Bel-7402 cells assessed as reduction in...	39106494
MCF-10A	IC50	=	15900.0	nM	4.8	Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability...	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