Compound Detail

CHEMBL2426364

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O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2426364
Phase	Preclinical
Structure Type	MOL
InChI Key	PQOOIERVZAXHBP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

529.7

MW (Da)

4.83

ALogP

HBA

HBD

59.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C32H43N5O2
MW	529.73
Aromatic Rings	2
Heavy Atoms	39
NP-Likeness	-1.00

Activity Summary

IC50 22 meas. best 7.62

Kd 13 meas. best 7.61

Ki 13 meas. best 7.14

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lethal(3)malignant brain tumor-like protein 3 CHEMBL1287623	IC50	7.62	7.1025	24.0	8
Muscarinic acetylcholine receptor M2 CHEMBL211	Kd	7.61	7.61	24.6	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	7.14	7.14	72.0	2
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	7.01	7.01	97.0	2
Lethal(3)malignant brain tumor-like protein 3 CHEMBL1287623	Kd	6.92	6.92	120.0	5
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	6.4	6.4	400.0	2
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.07	6.07	860.0	2
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	6.05	6.05	890.0	2
Unchecked CHEMBL612545	Kd	6.0	5.755	1000.0	2
Lethal(3)malignant brain tumor-like protein 1 CHEMBL1287622	IC50	5.7	5.5225	2000.0	4
Muscarinic acetylcholine receptor M1 CHEMBL216	Kd	5.65	5.65	2238.7	1
Muscarinic acetylcholine receptor M1 CHEMBL216	IC50	5.46	5.45	3500.0	2
Kappa-type opioid receptor CHEMBL237	Ki	5.4	5.4	4000.0	1
TP53-binding protein 1 CHEMBL2424509	IC50	5.4	5.13	4000.0	2
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	5.37	5.37	4300.0	2
PHD finger protein 20 CHEMBL6067596	Kd	5.25	5.25	5600.0	1
MBT domain-containing protein 1 CHEMBL1287625	IC50	5.22	4.9	6000.0	4
Lethal(3)malignant brain tumor-like protein 1 CHEMBL1287622	Kd	5.03	5.03	9400.0	2
Lethal(3)malignant brain tumor-like protein 4 CHEMBL1287624	IC50	4.96	4.96	11000.0	2
Mortality factor 4-like protein 1 CHEMBL4630863	Kd	4.54	4.54	28900.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.005528	hr	Homo sapiens
T1/2	0.005639	hr	Homo sapiens
T1/2	0.005583	hr	Homo sapiens
T1/2	0.006611	hr	Homo sapiens
T1/2	0.001	hr	Homo sapiens
T1/2	0.0009444	hr	Homo sapiens
T1/2	0.0009167	hr	Homo sapiens
T1/2	0.001806	hr	Homo sapiens
T1/2	0.001944	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lethal(3)malignant brain tumor-like protein 3	IC50	=	24.0	nM	7.62	Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate in...	24466405
Muscarinic acetylcholine receptor M2	Kd	=	24.55	nM	7.61	Antagonist activity at human M2 receptor assessed as reduction in acetylcholine-...	23292653
Lethal(3)malignant brain tumor-like protein 3	IC50	=	40.0	nM	7.4	Affinity Biochemical interaction (AlphaScreen assay) EUB0000214b L3MBTL3	-
Lethal(3)malignant brain tumor-like protein 3	IC50	=	40.0	nM	7.4	Inhibition of L3MBTL3 (unknown origin) using H4K20me2 peptide by Alpha-Screen me...	23292653
Lethal(3)malignant brain tumor-like protein 3	IC50	=	49.0	nM	7.31	Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins...	24040942
Lethal(3)malignant brain tumor-like protein 3	IC50	=	50.0	nM	7.3	Inhibition of GFP-3MBT tagged L3MBTL3 (unknown origin) expressed in HEK293 cells...	23292653
Lethal(3)malignant brain tumor-like protein 3	IC50	=	64.0	nM	7.19	Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay	24040942
Muscarinic acetylcholine receptor M2	Ki	=	72.0	nM	7.14	Inhibition of M2 receptor (unknown origin) by radioligand binding assay	23292653
Muscarinic acetylcholine receptor M2	Ki	=	72.0	nM	7.14	Selectivity interaction (NIMH Psychoactive Drug Screening Program Selectivity Pa...	-
Muscarinic acetylcholine receptor M1	Ki	=	97.0	nM	7.01	Inhibition of M1 receptor (unknown origin) by radioligand binding assay	23292653
Muscarinic acetylcholine receptor M1	Ki	=	97.0	nM	7.01	Selectivity interaction (NIMH Psychoactive Drug Screening Program Selectivity Pa...	-
Lethal(3)malignant brain tumor-like protein 3	Kd	=	120.0	nM	6.92	Binding affinity to L3MBTL3 (unknown origin) by ITC assay	23292653
Lethal(3)malignant brain tumor-like protein 3	Kd	=	120.0	nM	6.92	Binding affinity to L3MBTL3 (unknown origin) by isothermal titration calorimetri...	24040942
Lethal(3)malignant brain tumor-like protein 3	Kd	=	120.0	nM	6.92	Selectivity interaction (ITC) EUB0000214b L3MBTL3	-
Lethal(3)malignant brain tumor-like protein 3	Kd	=	120.0	nM	6.92	Binding affinity to His-tagged wild type L3MBTL3 (unknown origin) assessed as di...	37178483
Lethal(3)malignant brain tumor-like protein 3	Kd	=	120.0	nM	6.92	Inhibition of L3MBTL3 (unknown origin) assessed as dissociation constant by isot...	31260300
Muscarinic acetylcholine receptor M4	Ki	=	400.0	nM	6.4	Selectivity interaction (NIMH Psychoactive Drug Screening Program Selectivity Pa...	-
Muscarinic acetylcholine receptor M4	Ki	=	400.0	nM	6.4	Inhibition of M4 receptor (unknown origin) by radioligand binding assay	23292653
Lethal(3)malignant brain tumor-like protein 3	IC50	=	500.0	nM	6.3	Inhibition of GFP-3MBT tagged L3MBTL3 (unknown origin) expressed in HEK293 cells...	23292653
Lethal(3)malignant brain tumor-like protein 3	IC50	=	500.0	nM	6.3	Affinity Phenotypic Cellular interaction (Foci formation of GFP-3MBT in HEK293 c...	-

Literature References

PubMed	DOI	Target Context	# Activities
23292653	10.1038/nchembio.1157	Lethal(3)malignant brain tumor-like protein 3	25
23292653	10.1038/nchembio.1157	Unchecked	13
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL4689842	Fibroblast	9
-	10.6019/CHEMBL4689842	U2OS	7
24040942	10.1021/jm400919p	Lethal(3)malignant brain tumor-like protein 3	6
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
23292653	10.1038/nchembio.1157	Muscarinic acetylcholine receptor M2	5
23292653	10.1038/nchembio.1157	Muscarinic acetylcholine receptor M1	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
33691794	10.1186/s13148-021-01037-1	A549	4
24040942	10.1021/jm400919p	Unchecked	3
-	10.6019/CHEMBL4689842	HEK-293T	3
24040942	10.1021/jm400919p	Lethal(3)malignant brain tumor-like protein 1	2
23292653	10.1038/nchembio.1157	PHD finger protein 20-like protein 1	2
23292653	10.1038/nchembio.1157	Lethal(3)malignant brain tumor-like protein 1	2
23292653	10.1038/nchembio.1157	TP53-binding protein 1	2
23292653	10.1038/nchembio.1157	Alpha-2C adrenergic receptor	2

Data from ChEMBL 36 via Core Engine