Compound Detail

CHEMBL5596692

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COC(=O)[C@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@@](C)(CC=C4c5cc6nc7cc(C(=O)N8CCN(C9CCN(C)CC9)CC8)ccc7nc6c(C)c5C=C[C@]43C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5596692
Phase	Preclinical
Structure Type	MOL
InChI Key	LUFICFORAUJWBP-FDMNAXLBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

744.0

MW (Da)

8.56

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 5.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.6	5.6	2500.0	1
A549 CHEMBL392	IC50	5.47	5.47	3400.0	1
MCF-10A CHEMBL614321	IC50	5.08	5.08	8300.0	1
Bel-7402 CHEMBL614279	IC50	5.05	5.05	8900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	2500.0	nM	5.6	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	39106494
A549	IC50	=	3400.0	nM	5.47	Antiproliferative activity against human A549 cells assessed as reduction in cel...	39106494
MCF-10A	IC50	=	8300.0	nM	5.08	Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability...	39106494
Bel-7402	IC50	=	8900.0	nM	5.05	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