Compound Detail

CHEMBL5403228

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CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5403228
Phase	Preclinical
Structure Type	MOL
InChI Key	WKPOTXYGXPWOOG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

575.7

MW (Da)

4.20

ALogP

HBA

HBD

86.7

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 10 meas. best 5.33

EC50 1 meas. best 5.82

Ki 1 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H1 receptor CHEMBL4701	Ki	8.22	8.22	6.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	EC50	5.82	5.82	1500.0	1
HCT-116 CHEMBL394	IC50	5.33	5.33	4630.0	1
K562 CHEMBL385	IC50	5.09	5.09	8080.0	1
SW-620 CHEMBL612262	IC50	4.87	4.87	13510.0	1
SW480 CHEMBL612544	IC50	4.8	4.8	15810.0	1
HepG2 CHEMBL395	IC50	4.78	4.78	16670.0	1
A549 CHEMBL392	IC50	4.74	4.74	18070.0	1
MDA-MB-231 CHEMBL400	IC50	4.73	4.73	18650.0	1
PC-3 CHEMBL390	IC50	4.69	4.69	20450.0	1
D(2) dopamine receptor CHEMBL339	IC50	4.65	4.65	22600.0	1
HMEC-1 CHEMBL4296433	IC50	4.51	4.51	30540.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H1 receptor	Ki	=	6.0	nM	8.22	Displacement of [3H]pyrilamine from Sprague-Dawley rat H1 receptor assessed as i...	37951135
5-hydroxytryptamine receptor 1A	EC50	=	1500.0	nM	5.82	Agonist activity at Sprague-Dawley rat hippocampal membrane 5-HT1A receptor asse...	37951135
HCT-116	IC50	=	4630.0	nM	5.33	Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition meas...	37951135
K562	IC50	=	8080.0	nM	5.09	Cytotoxicity against human K562 cells assessed as cell growth inhibition measure...	37951135
SW-620	IC50	=	13510.0	nM	4.87	Cytotoxicity against human SW620 cells assessed as cell growth inhibition measur...	37951135
SW480	IC50	=	15810.0	nM	4.8	Cytotoxicity against human SW480 cells assessed as cell growth inhibition measur...	37951135
HepG2	IC50	=	16670.0	nM	4.78	Cytotoxicity against human HepG2 cells assessed as cell growth inhibition measur...	37951135
A549	IC50	=	18070.0	nM	4.74	Cytotoxicity against human A549 cells assessed as cell growth inhibition measure...	37951135
MDA-MB-231	IC50	=	18650.0	nM	4.73	Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition m...	37951135
PC-3	IC50	=	20450.0	nM	4.69	Cytotoxicity against human PC-3 cells assessed as cell growth inhibition measure...	37951135
D(2) dopamine receptor	IC50	=	22600.0	nM	4.65	Antagonist activity at Sprague-Dawley rat striatum membrane D2 receptor assessed...	37951135
HMEC-1	IC50	=	30540.0	nM	4.51	Cytotoxicity against human HMEC-1 cells assessed as cell growth inhibition measu...	37951135

PubMed	DOI	Target Context	# Activities
37951135	10.1016/j.bmc.2023.117518	HCT-116	9
37951135	10.1016/j.bmc.2023.117518	Unchecked	9
37951135	10.1016/j.bmc.2023.117518	K562	8
37951135	10.1016/j.bmc.2023.117518	HMEC-1	6
37951135	10.1016/j.bmc.2023.117518	5-hydroxytryptamine receptor 1A	2
37951135	10.1016/j.bmc.2023.117518	PC-3	1
37951135	10.1016/j.bmc.2023.117518	SW480	1
37951135	10.1016/j.bmc.2023.117518	SW-620	1
37951135	10.1016/j.bmc.2023.117518	HepG2	1
37951135	10.1016/j.bmc.2023.117518	A549	1
37951135	10.1016/j.bmc.2023.117518	MDA-MB-231	1
37951135	10.1016/j.bmc.2023.117518	HaCaT	1
37951135	10.1016/j.bmc.2023.117518	D(2) dopamine receptor	1
37951135	10.1016/j.bmc.2023.117518	Histamine H1 receptor	1
37951135	10.1016/j.bmc.2023.117518	5-hydroxytryptamine receptor 2A	1

Data from ChEMBL 36 via Core Engine