lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(Nc2nc(-c3ccc(O)cc3)cs2)c1
InChIKey: IFCQEPWFSBLITN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.37, ALogP 4.27, HBA 5, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: XNFNZYZDXSOHLL-IQGXZWDMSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 675.7, ALogP 5.71, HBA 7, HBD 0, PSA 90.31, QED 0.21
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(c4ccccn4)CC3)cc12
InChIKey: BCEVFOSLYGIEEU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.96, ALogP 4.41, HBA 6, HBD 0, PSA 54.26, QED 0.48
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccccc2F)ccc2cccnc12
InChIKey: MUKYQISWKUJOTN-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 345.38, ALogP 4.68, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1O
InChIKey: LGBGGISYAWFAHS-AWNIVKPZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.52, ALogP 4.41, HBA 6, HBD 2, PSA 101.93, QED 0.39
Compound (SMILES): CCOc1ccc(-c2c(C)[n+](-c3ccc(OCC)cc3)c3n2CCCCC3)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KBZYZXHTBUNKMK-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.54, ALogP 5.26, HBA 3, HBD 0, PSA 27.27, QED 0.54
Compound (SMILES): Cc1nc(CSc2nsc(/C=C/N(C)C)c2C#N)cs1
InChIKey: XYBRJWVFFYKABN-SNAWJCMRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.48, ALogP 3.6, HBA 7, HBD 0, PSA 52.81, QED 0.79
Compound (SMILES): O=C1/C(=C/c2ccco2)SC(=S)N1CC1CCCO1
InChIKey: ZZNXBKIYVRFNAN-XFFZJAGNSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.38, ALogP 2.66, HBA 5, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): CN1c2ccccc2-c2nc3ccccc3n2C1c1ccco1
InChIKey: NMWFEZXGUYUYGA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 4.29, HBA 4, HBD 0, PSA 34.2, QED 0.53
Compound (SMILES): CCc1ccccc1OC[C@@H](O)CN[C@H]1CCCc2ccccc21
InChIKey: VFDHMSXXELYMRW-ICSRJNTNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 325.45, ALogP 3.66, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): C=CCNc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: CFLBYLQUMHJCFH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.75, ALogP 4.06, HBA 3, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): O=C(OCc1ccc(Cl)cc1Cl)c1cccnc1Cl
InChIKey: JJMZFCWLIKUBGV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.57, ALogP 4.4, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): Oc1ccccc1C=Nc1ccc(F)c2c(O)[nH]nc12
InChIKey: VEHBFNVYOQKNMS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 271.25, ALogP 2.86, HBA 4, HBD 3, PSA 81.5, QED 0.63
Compound (SMILES): Cc1csc(NC(=O)c2ccccc2O)n1
InChIKey: ADUGLBMXHCZAMF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 234.28, ALogP 2.41, HBA 4, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1OC
InChIKey: JJBSYWNPWWUWIK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.45, ALogP 4.6, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): CN1CCC2(CC1)C(C#N)=C(N)NC(S)=C2C#N
InChIKey: BENOMNTXNYSUQX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.35, ALogP 0.66, HBA 6, HBD 3, PSA 88.87, QED 0.56
Compound (SMILES): Nc1cc(N)nc(SCC(=O)Nc2ccc(Br)cc2Cl)n1
InChIKey: SMENVBJRVLYOIH-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 11272.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.68, ALogP 2.79, HBA 6, HBD 3, PSA 106.92, QED 0.55
Compound (SMILES): CCC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AGVRSARENXIYBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 256.33, ALogP 1.32, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PMPTYBFGYDFLFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: YIZSSRKAWPWUOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.55, ALogP 4.8, HBA 5, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): CCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: ILSOSVAUZNKTQH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.57, ALogP 5.19, HBA 5, HBD 1, PSA 61.08, QED 0.46
Compound (SMILES): CC(C)n1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AKAUSOQEQIKBNW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 454.57, ALogP 5.36, HBA 5, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): CCCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: HJYJEONSUZVOQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 468.6, ALogP 5.58, HBA 5, HBD 1, PSA 61.08, QED 0.43
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccccc12
InChIKey: BEEQTEQZJQMWBW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.32, ALogP 3.25, HBA 4, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): CCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C
InChIKey: MPEJTVDXBYIUJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: DANSMPOIRWMPCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 298.41, ALogP 2.2, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C
InChIKey: CWAMDNKPRNQARP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 312.44, ALogP 2.59, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: CKAYCQXFILBHHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCCC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QSFJQYWMTFBTCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCC(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HAACFJPQNWDJLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 284.38, ALogP 2.1, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: KYFGVGNLKHYTLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CC(C)Cn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: VHQCXUVWFNWJBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.6, ALogP 5.43, HBA 5, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): CC(C)CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: SOUHFBZAPCCBDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 482.63, ALogP 5.82, HBA 5, HBD 1, PSA 61.08, QED 0.4
Compound (SMILES): CCCCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: BKGLPAQWGRAOEM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.63, ALogP 5.97, HBA 5, HBD 1, PSA 61.08, QED 0.36
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(C4CCCC4)c13)CNC2=O
InChIKey: AANHDPNKSQAGIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 480.61, ALogP 5.89, HBA 5, HBD 1, PSA 61.08, QED 0.39
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(-c3ccccc3)cc12
InChIKey: BKTUBUVPPGLBKD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.42, ALogP 4.92, HBA 4, HBD 1, PSA 51.8, QED 0.57
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3ccccc3)cc12
InChIKey: VEENBSCKZKHPIB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.44, ALogP 4.84, HBA 4, HBD 1, PSA 51.8, QED 0.58
Compound (SMILES): COc1ccccc1Cc1ccc2sc(-c3ccnc(N)n3)c(C)c2c1
InChIKey: WTZGRUBUIGZYJG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 4.85, HBA 5, HBD 1, PSA 61.03, QED 0.56
Compound (SMILES): COc1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIKey: ZGNMLTMSLMGZKE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 4.85, HBA 5, HBD 1, PSA 61.03, QED 0.56
Compound (SMILES): COc1ccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)cc1
InChIKey: WATJUDKMSCNCAN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 4.85, HBA 5, HBD 1, PSA 61.03, QED 0.56
Compound (SMILES): C[C@H]1Cc2c([nH]c3ccc(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: WGILEDPBANVMMK-ZRNGKTOUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.8, ALogP 3.69, HBA 2, HBD 3, PSA 56.92, QED 0.58
Compound (SMILES): CCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: GJHJPNQJJDDGMK-OXHPVDPFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 7.4 after 10 mins by fluorimetry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 400.52, ALogP -0.65, HBA 9, HBD 6, PSA 143.89, QED 0.25
Compound (SMILES): CCCCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: HDMAMPJZZMETIV-XLGNRPJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of beta-glucocerebrosidase at pH 5.2 by Lineweaver-Burke plot analysis
Measurement: Ki = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.57, ALogP 0.13, HBA 9, HBD 6, PSA 143.89, QED 0.23
Compound (SMILES): CCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: WNRYFPGBHSMMSQ-OXHPVDPFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of beta-glucocerebrosidase at pH 5.2 by Lineweaver-Burke plot analysis
Measurement: Ki = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.52, ALogP -0.65, HBA 9, HBD 6, PSA 143.89, QED 0.25
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5ccc(OCCO)cc5)nc34)CC2)no1
InChIKey: JRZOYDCGHBZCQE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.95, ALogP 3.27, HBA 8, HBD 2, PSA 103.54, QED 0.43
Compound (SMILES): COC(=O)c1ccc2c(c1)Oc1ccccc1N=C2
InChIKey: MGPPKIMZXZMZNW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 253.26, ALogP 3.33, HBA 4, HBD 0, PSA 47.89, QED 0.62
Compound (SMILES): COC(=O)c1cccc2c1Oc1ccccc1N=C2
InChIKey: SDVPFOUQQWZGMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 253.26, ALogP 3.33, HBA 4, HBD 0, PSA 47.89, QED 0.62
Compound (SMILES): COC(=O)c1cccc2c1Cc1ccccc1C=N2
InChIKey: HOEAQVHRGYIZEL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 251.28, ALogP 3.13, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): NC(=O)c1cccc2c1Oc1ccccc1N=C2
InChIKey: VNIUHBPVROIPNV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 238.25, ALogP 2.64, HBA 3, HBD 1, PSA 64.68, QED 0.71
Compound (SMILES): NC(=O)c1cccc2c1Oc1ccccc1C=N2
InChIKey: PTHBOTMILXORGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 238.25, ALogP 2.64, HBA 3, HBD 1, PSA 64.68, QED 0.71
Compound (SMILES): CCCCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: WESSLVVPBLSCJX-XLGNRPJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase after 10 mins by fluorimetry
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 428.57, ALogP 0.13, HBA 9, HBD 6, PSA 143.89, QED 0.23
Compound (SMILES): CCCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VRJPTDKBAXVMJT-KUNQJQEJSA-N
Target: Probable alpha-glucosidase Os06g0675700 (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q653V7
Assay: Inhibition of rice alpha-glucosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.44, ALogP -0.1, HBA 6, HBD 6, PSA 113.18, QED 0.31
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(N5CCN(C)CC5)nc34)CC2)no1
InChIKey: FZTUPODAEPTYNG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B expressed in baculovirus system
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 475.4, ALogP 2.09, HBA 8, HBD 1, PSA 80.56, QED 0.61
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(N5CCN(C)CC5)nc34)CC2)no1
InChIKey: UUGWPYPNRZQDFO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.94, ALogP 1.98, HBA 8, HBD 1, PSA 80.56, QED 0.67
Compound (SMILES): O=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1
InChIKey: NOXDIPWNQOTUAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced currents
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.14, ALogP 5.56, HBA 2, HBD 1, PSA 29.1, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NC(Sc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: MRIRDTYIRGDISF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced currents
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.16, ALogP 5.57, HBA 3, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): O=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: DNTIPHKVCXUYRM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 440.14, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.22
Compound (SMILES): O=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIKey: APLQHKFABMHWHP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced currents
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 474.03, ALogP 6.32, HBA 2, HBD 1, PSA 29.1, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)NC(Sc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1
InChIKey: XFAKQJSOOQVAHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.72, ALogP 5.12, HBA 4, HBD 1, PSA 72.24, QED 0.24
Compound (SMILES): BrCc1ccccc1
InChIKey: AGEZXYOZHKGVCM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 171.04, ALogP 2.58, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): CCOC(=O)CBr
InChIKey: PQJJJMRNHATNKG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 167, ALogP 0.94, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): Cl.N=C(NCCCNCCCCCCCNCCCNC(=N)NC(=N)NCCC(c1ccccc1)c1ccccc1)NC(=N)NCCC(c1ccccc1)c1ccccc1
InChIKey: RFVUEADLXWIXOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by MAo-Glo kit analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 801.14, ALogP 6.62, HBA 6, HBD 12, PSA 191.64, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN1CC1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: AIDSGNQZPOZQSZ-PCXPZXRNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant GST-tagged LSD1 expressed in baculovirus transfected Sf9 cells
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 2280.67
Compound (SMILES): C#CCNCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: GUGWDQDHQUKIPU-PQGNQBTRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 expressed in Escherichia coli
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 2292.68
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: YJDYDFNKCBANTM-QCWCSKBGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation (Calcein-AM: 0.25 uM) in MDR-P388 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1214.65
Compound (SMILES): O=C(CN1CCN(c2c(Br)cnc3[nH]cnc23)CC1)Nc1nccs1
InChIKey: KHNWPAGJZMTRNT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 422.31, ALogP 1.94, HBA 7, HBD 2, PSA 90.04, QED 0.67
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(=O)O
InChIKey: GNWWFEVBHYESNK-XGGJEREUSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32584
Assay: Inhibitory concentration against isoprenyl-cysteine carboxyl methyltransferase
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 296.48, ALogP 5.22, HBA 2, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O
InChIKey: LHFKHAVGGJJQFF-UEOYEZOQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation of TRPV1 channel
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 263.38, ALogP 2.9, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)NC(Sc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: OCAGWVPJUUSEHZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at TRPA1 channel in rat DRG neurons assessed as increase in intracellular calcium influx
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 409.17, ALogP 5.87, HBA 2, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): C/C=C/C=O
InChIKey: MLUCVPSAIODCQM-NSCUHMNNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 70.09, ALogP 0.76, HBA 1, HBD 0, PSA 17.07, QED 0.33
Compound (SMILES): Cc1ccc(N=C=O)cc1N=C=O
InChIKey: DVKJHBMWWAPEIU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 174.16, ALogP 1.93, HBA 4, HBD 0, PSA 58.86, QED 0.51
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: BGKHCLZFGPIKKU-LDDQNKHRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.47, ALogP 4.28, HBA 3, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: PCONEFYGCDFYOM-UFBWGLHSSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1351.54
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: QZWXANNPNSXHMO-RYYDISJRSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1294.49
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: JDETYDIWHLTWSR-BJMIAJMISA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1207.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O
InChIKey: BKHVBKFFOKJNGM-PLNXYSOQSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1252.45
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: DBRGJMAVCWIRNI-QXZHZWOVSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1136.33
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: CEMFFHOCMZLMEO-IBQXPFEUSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 835.96, ALogP -3.28, HBA 11, HBD 13, PSA 374.67, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C
InChIKey: AFTMQAFHRKDEPI-CMQAMBHRSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 722.8, ALogP -3.81, HBA 10, HBD 12, PSA 345.57, QED 0.03
Compound (SMILES): CC(c1ccncc1)N1CCN(c2c(Br)cnc3[nH]c(-c4ccc(N(C)C)cc4)nc23)CC1
InChIKey: HIITXBGCPLLMTN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A expressed in baculovirus system
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 506.45, ALogP 4.73, HBA 6, HBD 1, PSA 64.18, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293F cells assessed as reduction in AITC-induced increase in intracellular Ca2+ level by FLIPR-based Ca2+ assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.4, ALogP 1.2, HBA 7, HBD 1, PSA 90.92, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: CIWFPIIPIHNZNZ-XRDYDQJJSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 585.66, ALogP -3.26, HBA 8, HBD 10, PSA 287.79, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: ZFNWHWJOGHVTEW-UKJIMTQDSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 486.53, ALogP -3.4, HBA 7, HBD 9, PSA 258.69, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O
InChIKey: ATPJZQHSTNYINS-NRPADANISA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.42, ALogP -2.75, HBA 5, HBD 7, PSA 192.29, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O
InChIKey: QSYBTXGBZPBRSE-CSNULDERSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1165.37
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIKey: ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.3, ALogP 3.35, HBA 5, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC=O)C(N)=O
InChIKey: FEPXALARCRYGSN-CIUDSAMLSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 343.39, ALogP -3.14, HBA 5, HBD 7, PSA 192.29, QED 0.09
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(C)=O
InChIKey: PYWIZEZTCCLSTR-QXEWZRGKSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.44, ALogP -2.49, HBA 5, HBD 7, PSA 178.3, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N(C)C
InChIKey: XFBVAZQSPWDVFU-NHCYSSNCSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 385.47, ALogP -2.15, HBA 5, HBD 6, PSA 169.51, QED 0.14
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(C)=O
InChIKey: VXMGKWGBQTWNEN-QXEWZRGKSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.43, ALogP -2.06, HBA 6, HBD 6, PSA 175.5, QED 0.11
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: OZZZZNRCCWQVLU-ZKJUQCEXSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1145.34
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: PTYYUNSMCQJTHL-JPPFDADPSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1187.37
Compound (SMILES): CC(C)CN1C(=O)/C(=C/C(=O)O)c2cccc(F)c21
InChIKey: RCVZUIGCNAAMIC-UXBLZVDNSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in membrane currents
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 263.27, ALogP 2.3, HBA 2, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: ZUTUWJYMCADJHD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 369.43, ALogP 1.59, HBA 7, HBD 1, PSA 90.92, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CYECJCHCQBPTIK-OEIWMXHLSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.44, ALogP -3.39, HBA 6, HBD 8, PSA 212.52, QED 0.1
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: BMQKBMJJUNPVPV-NCKQPBNLSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1159.36
Compound (SMILES): CNCCCC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)N(C)C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O
InChIKey: YJQPFWYFQWTFRD-GTTQRSHYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1173.39
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N(C)[C@@H](CCCCN(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: PBPOVNDZNWBXLP-RETRBKMKSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 1187.42
Compound (SMILES): CCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: GOWXONIFDQHALJ-ZDVFKUJDSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of yeast alpha-glucosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.47, ALogP -1.09, HBA 9, HBD 6, PSA 143.89, QED 0.28
Compound (SMILES): CCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: HXLITFAGQOAVKE-WKTMMLQWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of beta-glucocerebrosidase at pH 5.2 by Lineweaver-Burke plot analysis
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 386.49, ALogP -0.69, HBA 9, HBD 6, PSA 143.89, QED 0.27
Compound (SMILES): CCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: DCJWZIGHKBTFDW-OXHPVDPFSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of yeast alpha-glucosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.52, ALogP -0.3, HBA 9, HBD 6, PSA 143.89, QED 0.26
Compound (SMILES): CCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: BNEBWGRZFSZRAG-XLGNRPJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of beta-glucocerebrosidase at pH 5.2 by Lineweaver-Burke plot analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.57, ALogP 0.48, HBA 9, HBD 6, PSA 143.89, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: NQJWAXBXRCRIRR-FPDSAVIVSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 7.4 after 10 mins by fluorimetry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.63, ALogP 1.26, HBA 9, HBD 6, PSA 143.89, QED 0.2
Compound (SMILES): CCCOCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: FLUOEQUIGPEGGG-WKTMMLQWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 7.4 after 10 mins by fluorimetry
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 402.49, ALogP -1.46, HBA 10, HBD 6, PSA 153.12, QED 0.23