Extracting CYP450 datasets from ChEMBL

Extraction steps

• Download ChEMBL 34;
• Select targets whose type is “SINGLE PROTEIN”, organism is “Homo sapiens”, and name contains “Cytochrome P450” and obtain 36 targets (identified by tid);

tid	target_pref_name	target_chembl_id
32	Cytochrome P450 11A1	CHEMBL2033
65	Cytochrome P450 19A1	CHEMBL1978
76	Cytochrome P450 11B1	CHEMBL1908
94	Cytochrome P450 7A1	CHEMBL1851
10147	Cytochrome P450 1B1	CHEMBL4878

• Extract all the assays whose target is in the list of 36 selected targets and obtain 19,018 assays (identified by assay_id or chembl_id); top targeted CYP450 are:

tid	target_pref_name	assays
17045	Cytochrome P450 3A4	4931
11365	Cytochrome P450 2D6	3000
12911	Cytochrome P450 2C9	2872
12912	Cytochrome P450 2C19	2238
12594	Cytochrome P450 1A2	2207
10163	Cytochrome P450 2C8	692
65	Cytochrome P450 19A1	676
20085	Cytochrome P450 2B6	564
12739	Cytochrome P450 3A5	267
11113	Cytochrome P450 1A1	239

• These assays in total involve 91,189 compounds; however, there are only 10 assays that test at least 500 compounds:

assay_chembl_id	compounds
CHEMBL1741322	9600
CHEMBL1741323	8850
CHEMBL1741324	8629
CHEMBL1741325	7220
CHEMBL1614108	6472
CHEMBL1613886	6472
CHEMBL1741321	5461
CHEMBL1613777	3518
CHEMBL1614110	3343
CHEMBL1614027	2898