Cerebroside-sulfatase

Target ID: CHEMBL2193

Organism: Homo sapiens

Type: SINGLE PROTEIN

View on ChEMBL

Molecules

Name SMILES Bioactivity Structure
HYDROXYPROGESTERONE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C Remaining activity: 89.0 %
AMITRIPTYLINE CN(C)CCC=C1c2ccccc2CCc2ccccc21 IC50: 61.0 nM
ACETAZOLAMIDE CC(=O)Nc1nnc(S(N)(=O)=O)s1 Ki: 250.0 nM
THEOPHYLLINE Cn1c(=O)c2[nH]cnc2n(C)c1=O ED50: 18.5 mg.kg-1
AMINOCAPROIC ACID NCCCCCC(=O)O Ki: 50000.0 nM
BRIMONIDINE Brc1c(NC2=NCCN2)ccc2nccnc12 pC25: 1.55 uM kg-1
AMIFOSTINE NCCCNCCSP(=O)(O)O LD50: 1049.0 mg.kg-1
ADENOSINE Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Km: 42000.0 nM
CAFFEIC ACID O=C(O)/C=C/c1ccc(O)c(O)c1 IC50: 1200000.0 nM
QUERCETIN O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 IC50: 32870.0 nM
AMILORIDE N=C(N)NC(=O)c1nc(Cl)c(N)nc1N Pc: 780000.0 cm s-1
LEVODOPA N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O IC50: 900000.0 nM
DAIDZEIN O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 Suppression: 22.0 %
FULVESTRANT C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O IC50: 0.49 nM
HYDROCHLOROTHIAZIDE NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O IC50: 181970085860998.25 nM
AMINOPTERIN Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 Ki: 0.0037 nM
ESTRADIOL C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O IC50: 1.5 nM
ASPARTIC ACID N[C@@H](CC(=O)O)C(=O)O KA: 48.0 uM
TAMOXIFEN CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 IC50: 6750.0 nM
ROLIPRAM COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1 IC50: 1000.0 nM
ESTRONE C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O EC50: 1135.0 nM
MIBEFRADIL COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C Inhibition: 86.0 %
MILRINONE Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1 Mean ED50: 0.037 mg kg-1

Top Fragments

SMILES Avg pKi Count Structure
[16*]c1ccc(O)c(O)c1 3.48 117
[3*]O[3*] 5.65 106
[5*]N[5*] 9.15 80
c1ccccc1 2.98 78
[3*]OC 6.0 78