Compound Detail

CHEMBL4576555

T3-CLK-N

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4n3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4576555
Name	T3-CLK-N
Phase	Preclinical
Structure Type	MOL
InChI Key	BNTGVINQADRYBE-UHFFFAOYSA-N

Known Names

T3n

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

593.8

MW (Da)

6.90

ALogP

HBA

HBD

70.0

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C37H47N5O2
MW	593.82
Aromatic Rings	4
Heavy Atoms	44
NP-Likeness	-1.28

Activity Summary

Ki 59 meas. best 6.39

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma intracellular receptor 2 CHEMBL4105907	Ki	6.39	6.385	407.4	2
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.13	6.11	741.3	3
Kappa-type opioid receptor CHEMBL237	Ki	6.01	6.0033	977.2	3
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.98	5.9733	1047.1	3
D(1A) dopamine receptor CHEMBL2056	Ki	5.89	5.85	1288.2	3
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.88	5.84	1318.3	3
Histamine H1 receptor CHEMBL231	Ki	5.88	5.7733	1318.3	3
Alpha-1A adrenergic receptor CHEMBL229	Ki	5.87	5.8367	1349.0	3
Alpha-1D adrenergic receptor CHEMBL223	Ki	5.84	5.84	1445.4	2
Alpha-2B adrenergic receptor CHEMBL1942	Ki	5.79	5.7833	1621.8	3
Histamine H2 receptor CHEMBL1941	Ki	5.79	5.775	1621.8	2
D(3) dopamine receptor CHEMBL234	Ki	5.72	5.6733	1905.5	3
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	5.71	5.695	1949.8	2
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	5.7	5.68	1995.3	2
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	5.66	5.6167	2181.0	3
5-hydroxytryptamine receptor 5A CHEMBL3426	Ki	5.65	5.6167	2238.7	3
D(2) dopamine receptor CHEMBL217	Ki	5.63	5.5833	2344.2	3
Alpha-2A adrenergic receptor CHEMBL1867	Ki	5.58	5.58	2630.3	3
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	5.55	5.53	2818.4	2
5-hydroxytryptamine receptor 1E CHEMBL2182	Ki	5.46	5.4533	3467.4	3
Mu-type opioid receptor CHEMBL233	Ki	5.4	5.38	3981.1	3
Alpha-1B adrenergic receptor CHEMBL232	Ki	5.27	5.265	5370.3	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma intracellular receptor 2	Ki	=	407.38	nM	6.39	GPCRScan assay: inhibition of Sigma 2	-
Sigma intracellular receptor 2	Ki	=	411.9	nM	6.38	GPCRScan assay: inhibition of Sigma 2	-
Sigma non-opioid intracellular receptor 1	Ki	=	741.31	nM	6.13	GPCRScan assay: inhibition of Sigma 1	-
Sigma non-opioid intracellular receptor 1	Ki	=	798.0	nM	6.1	Selectivity interaction (GPCR panel (PDSP screen)) EUB0000705a SIGMAR1	-
Sigma non-opioid intracellular receptor 1	Ki	=	798.34	nM	6.1	GPCRScan assay: inhibition of Sigma 1	-
Kappa-type opioid receptor	Ki	=	977.24	nM	6.01	GPCRScan assay: inhibition of KOR	-
Kappa-type opioid receptor	Ki	=	990.0	nM	6.0	Selectivity interaction (GPCR panel (PDSP screen)) EUB0000705a OPRK1	-
Kappa-type opioid receptor	Ki	=	990.27	nM	6.0	GPCRScan assay: inhibition of KOR	-
5-hydroxytryptamine receptor 2C	Ki	=	1047.13	nM	5.98	GPCRScan assay: inhibition of 5-HT2C	-
5-hydroxytryptamine receptor 2C	Ki	=	1066.46	nM	5.97	GPCRScan assay: inhibition of 5-HT2C	-
5-hydroxytryptamine receptor 2C	Ki	=	1066.0	nM	5.97	Selectivity interaction (GPCR panel (PDSP screen)) EUB0000705a HTR2C	-
D(1A) dopamine receptor	Ki	=	1288.25	nM	5.89	GPCRScan assay: inhibition of D1	-
5-hydroxytryptamine receptor 2A	Ki	=	1318.26	nM	5.88	GPCRScan assay: inhibition of 5-HT2A	-
Histamine H1 receptor	Ki	=	1318.26	nM	5.88	GPCRScan assay: inhibition of H1	-
Alpha-1A adrenergic receptor	Ki	=	1348.96	nM	5.87	GPCRScan assay: inhibition of Alpha1A	-
Alpha-1A adrenergic receptor	Ki	=	1394.62	nM	5.86	GPCRScan assay: inhibition of Alpha1A	-
Alpha-1D adrenergic receptor	Ki	=	1453.09	nM	5.84	GPCRScan assay: inhibition of Alpha1D	-
Alpha-1D adrenergic receptor	Ki	=	1445.44	nM	5.84	GPCRScan assay: inhibition of Alpha1D	-
D(1A) dopamine receptor	Ki	=	1497.0	nM	5.83	Selectivity interaction (GPCR panel (PDSP screen)) EUB0000705a DRD1	-
D(1A) dopamine receptor	Ki	=	1496.83	nM	5.83	GPCRScan assay: inhibition of D1	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	261
-	10.6019/CHEMBL4689842	U2OS	258
-	10.6019/CHEMBL4689842	Fibroblast	255
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724696	U2OS	8
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
-	10.6019/CHEMBL4507307	D(2) dopamine receptor	3
-	10.6019/CHEMBL4507307	5-hydroxytryptamine receptor 1E	3
-	10.6019/CHEMBL4507307	Mu-type opioid receptor	3
-	10.6019/CHEMBL4507307	5-hydroxytryptamine receptor 2A	3
-	10.6019/CHEMBL4507307	Kappa-type opioid receptor	3
-	10.6019/CHEMBL4507307	Alpha-2B adrenergic receptor	3
-	10.6019/CHEMBL4507307	Sigma non-opioid intracellular receptor 1	3
-	10.6019/CHEMBL4507307	Sigma intracellular receptor 2	3
-	10.6019/CHEMBL4507307	Alpha-1A adrenergic receptor	3
-	10.6019/CHEMBL4507307	Alpha-2C adrenergic receptor	3
-	10.6019/CHEMBL4507307	D(1A) dopamine receptor	3
-	10.6019/CHEMBL4507307	Alpha-2A adrenergic receptor	3

Data from ChEMBL 36 via Core Engine