Compound Detail

CHEMBL3582478

MSD-CYP11B2

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CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3582478
Name	MSD-CYP11B2
Phase	Preclinical
Structure Type	MOL
InChI Key	OAMLIJKKGZLNHE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

311.4

MW (Da)

3.80

ALogP

HBA

HBD

50.9

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C18H18FN3O
MW	311.36
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-1.07

Activity Summary

IC50 19 meas. best 9.52

Ki 19 meas. best 6.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.52	8.455	0.3	2
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	8.85	8.6925	1.4	4
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	7.0	6.9	100.0	3
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.2	6.2	625.6	3
Aromatase CHEMBL1978	IC50	5.99	5.99	1021.0	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	5.84	5.7975	1439.1	4
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	5.81	5.725	1537.5	4
Beta-1 adrenergic receptor CHEMBL213	Ki	5.63	5.5325	2344.2	4
Alpha-2A adrenergic receptor CHEMBL1867	Ki	5.58	5.58	2606.8	2
Alpha-2B adrenergic receptor CHEMBL1942	IC50	5.33	5.33	4700.0	3
5-hydroxytryptamine receptor 2B CHEMBL1833	IC50	5.27	5.27	5330.0	3
Beta-1 adrenergic receptor CHEMBL213	IC50	5.02	5.02	9620.0	3
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.0	5.0	10000.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	20.0	mL.min-1.kg-1	Rattus norvegicus
CL	10.0	mL.min-1.kg-1	Rattus norvegicus
CL	22.0	mL.min-1.kg-1	Macaca mulatta
CL	5.0	mL.min-1.kg-1	Macaca mulatta
F	76.0	%	Rattus norvegicus
F	15.0	%	Macaca mulatta
Fu	0.13	-	Rattus norvegicus
Fu	0.07	-	Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.3	nM	9.52	Inhibition of rhesus monkey CYP11B2 expressed in V79 cells incubated for 1 hr be...	26005536
Cytochrome P450 11B2, mitochondrial	IC50	=	1.4	nM	8.85	Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11...	27979595
Cytochrome P450 11B2, mitochondrial	IC50	=	2.3	nM	8.64	Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-...	26005536
Cytochrome P450 11B2, mitochondrial	IC50	=	2.3	nM	8.64	Assay using V79 cell lines (CYP11B2)	-
Cytochrome P450 11B2, mitochondrial	IC50	=	2.3	nM	8.64	Affinity On-target Cellular interaction (HTRF-based assay (V79 cell lines, CisBi...	-
Unchecked	IC50	=	41.0	nM	7.39	Inhibition of rhesus monkey CYP11B1	26005536
Cytochrome P450 11B1, mitochondrial	IC50	=	100.0	nM	7.0	Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-...	27979595
Cytochrome P450 11B1, mitochondrial	IC50	=	142.0	nM	6.85	Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-...	26005536
Cytochrome P450 11B1, mitochondrial	IC50	=	142.0	nM	6.85	Assay using V79 cell lines (CYP11B1)	-
Alpha-2C adrenergic receptor	Ki	=	625.6	nM	6.2	GPCRScan assay: inhibition of Alpha2C	-
Alpha-2C adrenergic receptor	Ki	=	625.6	nM	6.2	Selectivity interaction (GPCR panel (PDSP screen)) EUB0000313b ADRA2C	-
Alpha-2C adrenergic receptor	Ki	=	630.96	nM	6.2	GPCRScan assay: inhibition of Alpha2C	-
Aromatase	IC50	=	1021.0	nM	5.99	Inhibition of CYP19 (unknown origin) using MFC substrate incubated for 30 mins	26005536
Alpha-2B adrenergic receptor	Ki	=	1439.1	nM	5.84	Selectivity interaction (GPCR panel (PDSP screen)) EUB0000313b ADRA2B	-
Alpha-2B adrenergic receptor	Ki	=	1445.44	nM	5.84	GPCRScan assay: inhibition of Alpha2B	-
Alpha-2B adrenergic receptor	Ki	=	1439.13	nM	5.84	GPCRScan assay: inhibition of Alpha2B	-
5-hydroxytryptamine receptor 2B	Ki	=	1537.5	nM	5.81	Selectivity interaction (GPCR panel (PDSP screen)) EUB0000313b HTR2B	-
5-hydroxytryptamine receptor 2B	Ki	=	1548.82	nM	5.81	GPCRScan assay: inhibition of 5-HT2B	-
5-hydroxytryptamine receptor 2B	Ki	=	1537.45	nM	5.81	GPCRScan assay: inhibition of 5-HT2B	-
Alpha-2B adrenergic receptor	Ki	=	2150.0	nM	5.67	Inhibition of Adrenergic alpha2B at 10 µM in the Eurofins-Panlabs radioligand bi...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4507294	Unchecked	21
-	10.6019/CHEMBL4689842	U2OS	20
-	10.6019/CHEMBL4689842	HEK-293T	18
-	10.6019/CHEMBL4507294	Tyrosine-protein kinase ABL1	15
-	10.6019/CHEMBL4689842	Fibroblast	14
-	10.6019/CHEMBL4507294	Epidermal growth factor receptor	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL4507294	Receptor-type tyrosine-protein kinase FLT3	11
26005536	10.1021/acsmedchemlett.5b00054	Rhesus monkey	11
-	10.6019/CHEMBL4507294	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
-	10.6019/CHEMBL4507294	Alpha-2B adrenergic receptor	10
-	10.6019/CHEMBL4507294	Beta-1 adrenergic receptor	10
-	10.6019/CHEMBL4507294	5-hydroxytryptamine receptor 2B	10
-	10.6019/CHEMBL4507294	Mast/stem cell growth factor receptor Kit	9
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
-	10.6019/CHEMBL4507294	Proto-oncogene tyrosine-protein kinase receptor Ret	4
-	10.6019/CHEMBL4507294	5-hydroxytryptamine receptor 2C	4
26005536	10.1021/acsmedchemlett.5b00054	Unchecked	4

Data from ChEMBL 36 via Core Engine