Compound Detail

CHEMBL3526658

Enter ChEMBL ID:

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

Cc1coc2c1CC[C@@H](C)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3526658
Phase	Preclinical
Structure Type	MOL
InChI Key	YGWKXXYGDYYFJU-SSDOTTSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

150.2

MW (Da)

2.71

ALogP

HBA

HBD

13.1

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Kd 2 meas. best 6.24

Ki 2 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2A13 CHEMBL3542436	Kd	6.24	6.24	580.0	1
Cytochrome P450 2A6 CHEMBL5282	Ki	5.7	5.7	2000.0	1
Cytochrome P450 2A6 CHEMBL5282	Kd	5.35	5.35	4500.0	1
Cytochrome P450 2A13 CHEMBL3542436	Ki	4.27	4.27	54000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A13	Kd	=	580.0	nM	6.24	Binding affinity to CYP2A13 (unknown origin) assessed as type 1 interaction as i...	22696418
Cytochrome P450 2A6	Ki	=	2000.0	nM	5.7	Mixed inhibition of CYP2A6 (unknown origin)	22696418
Cytochrome P450 2A6	Kd	=	4500.0	nM	5.35	Binding affinity to CYP2A6 (unknown origin) assessed as type 1 interaction as in...	22696418
Cytochrome P450 2A13	Ki	=	54000.0	nM	4.27	Mixed inhibition of CYP2A13 (unknown origin)	22696418

PubMed	DOI	Target Context	# Activities
22696418	10.1124/dmd.112.045161	ADMET	2
22696418	10.1124/dmd.112.045161	Cytochrome P450 2A6	2
22696418	10.1124/dmd.112.045161	Cytochrome P450 2A13	2

Data from ChEMBL 36 via Core Engine