Compound Detail

CHEMBL5435378

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CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(CCCCN3CCN(c4ccccc4Cl)CC3)C(=O)C12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5435378
Phase	Preclinical
Structure Type	MOL
InChI Key	AHOOAVKYZNZARG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

608.2

MW (Da)

6.06

ALogP

HBA

HBD

60.9

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C37H38ClN3O3
MW	608.18
Aromatic Rings	3
Heavy Atoms	44
NP-Likeness	-0.55

Activity Summary

IC50 10 meas. best 5.45

EC50 2 meas. best 7.0

Ki 2 meas. best 7.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H1 receptor CHEMBL4701	Ki	7.52	7.52	30.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	EC50	7.0	7.0	100.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	EC50	7.0	7.0	100.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	7.0	7.0	100.0	1
HCT-116 CHEMBL394	IC50	5.45	5.45	3580.0	1
K562 CHEMBL385	IC50	5.4	5.4	4010.0	1
SW480 CHEMBL612544	IC50	5.28	5.28	5290.0	1
SW-620 CHEMBL612262	IC50	5.21	5.21	6200.0	1
PC-3 CHEMBL390	IC50	5.11	5.11	7850.0	1
D(2) dopamine receptor CHEMBL339	IC50	5.08	5.08	8400.0	1
HepG2 CHEMBL395	IC50	4.89	4.89	12930.0	1
HMEC-1 CHEMBL4296433	IC50	4.68	4.68	20640.0	1
MDA-MB-231 CHEMBL400	IC50	4.62	4.62	24290.0	1
A549 CHEMBL392	IC50	4.6	4.6	25040.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H1 receptor	Ki	=	30.0	nM	7.52	Displacement of [3H]pyrilamine from Sprague-Dawley rat H1 receptor assessed as i...	37951135
5-hydroxytryptamine receptor 1A	EC50	=	100.0	nM	7.0	Agonist activity at Sprague-Dawley rat hippocampal membrane 5-HT1A receptor asse...	37951135
5-hydroxytryptamine receptor 2A	EC50	=	100.0	nM	7.0	Displacement of [3H]ketanserin from Sprague-Dawley rat 5-HT2A receptor measured ...	37951135
5-hydroxytryptamine receptor 2A	Ki	=	100.0	nM	7.0	Displacement of [3H]ketanserin from Sprague-Dawley rat 5-HT2A receptor assessed ...	37951135
HCT-116	IC50	=	3580.0	nM	5.45	Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition meas...	37951135
K562	IC50	=	4010.0	nM	5.4	Cytotoxicity against human K562 cells assessed as cell growth inhibition measure...	37951135
SW480	IC50	=	5290.0	nM	5.28	Cytotoxicity against human SW480 cells assessed as cell growth inhibition measur...	37951135
SW-620	IC50	=	6200.0	nM	5.21	Cytotoxicity against human SW620 cells assessed as cell growth inhibition measur...	37951135
PC-3	IC50	=	7850.0	nM	5.11	Cytotoxicity against human PC-3 cells assessed as cell growth inhibition measure...	37951135
D(2) dopamine receptor	IC50	=	8400.0	nM	5.08	Antagonist activity at Sprague-Dawley rat striatum membrane D2 receptor assessed...	37951135
HepG2	IC50	=	12930.0	nM	4.89	Cytotoxicity against human HepG2 cells assessed as cell growth inhibition measur...	37951135
HMEC-1	IC50	=	20640.0	nM	4.68	Cytotoxicity against human HMEC-1 cells assessed as cell growth inhibition measu...	37951135
MDA-MB-231	IC50	=	24290.0	nM	4.62	Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition m...	37951135
A549	IC50	=	25040.0	nM	4.6	Cytotoxicity against human A549 cells assessed as cell growth inhibition measure...	37951135

Literature References

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	PC-3	8
37951135	10.1016/j.bmc.2023.117518	K562	8
37951135	10.1016/j.bmc.2023.117518	SW480	8
37951135	10.1016/j.bmc.2023.117518	SW-620	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	5-hydroxytryptamine receptor 2A	2
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

Data from ChEMBL 36 via Core Engine