Compound Detail

CHEMBL112532

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CCCCOc1ccc(-n2ccnc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL112532
Phase	Preclinical
Structure Type	MOL
InChI Key	QJWFZZZHWWOBNM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

216.3

MW (Da)

3.05

ALogP

HBA

HBD

27.1

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 14 meas. best 8.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.24	8.24	5.7	2
Aromatase CHEMBL1978	IC50	8.15	8.15	7.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	8.15	8.15	7.0	2
Cytochrome P450 2C19 CHEMBL3622	IC50	8.15	8.15	7.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	7.02	7.02	96.0	2
Cytochrome P450 3A4 CHEMBL340	IC50	6.46	6.46	348.0	2
Cytochrome P450 2D6 CHEMBL289	IC50	6.34	6.34	460.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	5.7	nM	8.24	Inhibitory activity against 20-HETE production from arachidonic acid using human...	14640550
Unchecked	IC50	=	5.7	nM	8.24	Inhibition of 20-HETE synthesis in human renal microsomes	14698153
Cytochrome P450 1A2	IC50	=	7.0	nM	8.15	Concentration required to inhibit cytochrome P450 1A2.	14640550
Cytochrome P450 2C19	IC50	=	7.0	nM	8.15	Inhibition of cytochrome P450 CYP2C19	14640550
Cytochrome P450 1A2	IC50	=	7.0	nM	8.15	Inhibition of cytochrome P450 1A2	14698153
Cytochrome P450 2C19	IC50	=	7.0	nM	8.15	Inhibition of cytochrome P450 2C19	14698153
Aromatase	IC50	=	6.998	nM	8.15	Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo...	28622580
Cytochrome P450 2C9	IC50	=	96.0	nM	7.02	Concentration required to inhibit cytochrome P450 2C9.	14640550
Cytochrome P450 2C9	IC50	=	96.0	nM	7.02	Inhibition of cytochrome P450 2C9	14698153
Cytochrome P450 3A4	IC50	=	348.0	nM	6.46	Concentration required to inhibit cytochrome P450 3A4.	14640550
Cytochrome P450 3A4	IC50	=	348.0	nM	6.46	Inhibition of cytochrome P450 3A4	14698153
Cytochrome P450 2D6	IC50	=	460.0	nM	6.34	Concentration required to inhibit cytochrome P450 2D6.	14640550
Cytochrome P450 2D6	IC50	=	460.0	nM	6.34	Inhibition of cytochrome P450 2D6	14698153

PubMed	DOI	Target Context	# Activities
-	10.1584/jpestics.21.337	Bombyx mori	2
14698153	10.1016/j.bmcl.2003.11.005	Cytochrome P450 2C9	1
28622580	10.1016/j.ejmech.2017.05.041	Cytochrome P450 3A4	1
28622580	10.1016/j.ejmech.2017.05.041	Aromatase	1
35764276	10.1016/j.bmcl.2022.128868	Unchecked	1
14698153	10.1016/j.bmcl.2003.11.005	No relevant target	1
14698153	10.1016/j.bmcl.2003.11.005	Cytochrome P450 3A4	1
14698153	10.1016/j.bmcl.2003.11.005	Cytochrome P450 2D6	1
14698153	10.1016/j.bmcl.2003.11.005	Cytochrome P450 2C19	1
14640550	10.1021/jm020557k	Unchecked	1
14698153	10.1016/j.bmcl.2003.11.005	Cytochrome P450 1A2	1
14698153	10.1016/j.bmcl.2003.11.005	Unchecked	1
14640550	10.1021/jm020557k	Cytochrome P450 3A4	1
14640550	10.1021/jm020557k	Cytochrome P450 2D6	1
14640550	10.1021/jm020557k	Cytochrome P450 2C19	1
14640550	10.1021/jm020557k	Cytochrome P450 2C9	1
14640550	10.1021/jm020557k	Cytochrome P450 1A2	1

Data from ChEMBL 36 via Core Engine