Compound Detail

CHEMBL5406271

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C=C1[C@H]2C[C@@H]3N(CC[C@@]34c3cccc5c3N(C[C@H]3[C@H]6C[C@@H]7N(CC[C@@]78c7ccccc7N[C@@]538)C[C@H]6CC)[C@@H]14)C[C@H]2CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5406271
Phase	Preclinical
Structure Type	MOL
InChI Key	YPLCRWUNFYEGFM-CYDVVPTQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

558.8

MW (Da)

6.13

ALogP

HBA

HBD

21.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

Natural Product First in Class Prodrug

IC50 4 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.42	5.42	3800.0	1
MCF7 CHEMBL387	IC50	5.42	5.42	3800.0	1
A549 CHEMBL392	IC50	5.42	5.42	3800.0	1
HCT-116 CHEMBL394	IC50	5.42	5.42	3800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	3800.0	nM	5.42	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	36170798
HL-60	IC50	=	3800.0	nM	5.42	Antiproliferative activity against human HL-60 cells assessed as inhibition of c...	36170798
MCF7	IC50	=	3800.0	nM	5.42	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	36170798
HCT-116	IC50	=	3800.0	nM	5.42	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	36170798

PubMed	DOI	Target Context	# Activities
36170798	10.1016/j.ejmech.2022.114748	A549	1
36170798	10.1016/j.ejmech.2022.114748	HL-60	1
36170798	10.1016/j.ejmech.2022.114748	MCF7	1
36170798	10.1016/j.ejmech.2022.114748	HCT-116	1

Data from ChEMBL 36 via Core Engine