lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(-c4ccccc4)cc2)O3)cc1
InChIKey: RZMKFQMJULYPIX-IGHHUVOLSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 24610 nM (pChEMBL 4.610000133514404)
Descriptors: MW 657.83, ALogP 5.44, HBA 7, HBD 2, PSA 108.41, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl
InChIKey: GXJHYLYWEHQYQI-VXKWHMMOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 524.88, ALogP 4.75, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): COCC(=O)N1CCc2cc(-c3csc(NC(=O)c4cc(OC)cc(OC)c4)n3)ccc21
InChIKey: QKSHBFODFUXUIY-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 453.52, ALogP 3.62, HBA 7, HBD 1, PSA 89.99, QED 0.59
Compound (SMILES): COc1ccccc1CCn1cnc(-c2ccccc2OC)c1C(C)C.O=C(O)C(F)(F)F
InChIKey: AWWZFJNXEFOCQS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 5139 nM (pChEMBL 5.289999961853027)
Descriptors: MW 350.46, ALogP 4.93, HBA 4, HBD 0, PSA 36.28, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO
InChIKey: UESSXGKYQCVSOE-ZNLUXHQJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 496.44, ALogP 4.75, HBA 6, HBD 3, PSA 101.3, QED 0.51
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1
InChIKey: VEGIXFNIVQHFBU-WENCSYSZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human C-terminal His8-tagged IDH1-R132H mutant expressed in Escherichia coli Rosetta assessed as inhibition of ketoreductase activity by measuring NADPH consumption preincubated for 60 mins followed by addition of alpha-KG as substrate measured after 50 mins in presence of NADPH and Mg2+ by resazurin based diaphorase-coupled fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 571.72, ALogP 3.97, HBA 5, HBD 2, PSA 99.18, QED 0.53
Compound (SMILES): NC(Cc1ccccc1)c1csc(Nc2ccc(C(=O)NCCO)cc2)n1
InChIKey: MBAUJPOXBYJOLS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 4322 nM (pChEMBL 5.360000133514404)
Descriptors: MW 382.49, ALogP 2.85, HBA 6, HBD 4, PSA 100.27, QED 0.48
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: SSJOUEQPGSKUQN-OEDABOJWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 769.28, ALogP 7.12, HBA 7, HBD 3, PSA 137.51, QED 0.22
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1)c1ccco1
InChIKey: NPUJCNBGVJWDSG-GMAHTHKFSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 10315 nM (pChEMBL 4.989999771118164)
Descriptors: MW 479.96, ALogP 3.75, HBA 4, HBD 2, PSA 91.65, QED 0.51
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: CMAOMNSLQLVSHG-PQDHALMWSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity_Set6. (Class of assay: confirmatory) 
Measurement: AC50 = 37760 nM (pChEMBL 4.420000076293945)
Descriptors: MW 636.72, ALogP 5.73, HBA 6, HBD 2, PSA 87.04, QED 0.25
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: VEYXNSARLJIJRR-BWLKTWDLSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 684.8, ALogP 7.28, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIKey: RMCMSUNNRIEBDG-YSURURNPSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4598 nM (pChEMBL 5.340000152587891)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3C(=O)O
InChIKey: IFYWTLQMNWNCFH-WCZJQEMASA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Binding affinity to NF-kappaB p50 (unknown origin) by SPR analysis
Measurement: Kd = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 284.36, ALogP 3.12, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): CCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCCC1
InChIKey: JTONSJUAPIKBHT-SFTDATJTSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 464.01, ALogP 3.68, HBA 4, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1
InChIKey: KPFAJJQFWRHIQI-GMNHBYEWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 654.82, ALogP 6.3, HBA 6, HBD 3, PSA 120.44, QED 0.32
Compound (SMILES): COc1ccccc1CCn1cnc(-c2ccc(Cl)cc2)c1CC(C)C.O=C(O)C(F)(F)F
InChIKey: YZXMDZHXDCQBMT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2369 nM (pChEMBL 5.619999885559082)
Descriptors: MW 368.91, ALogP 5.65, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1
InChIKey: ODMKKRILABMFFK-CGOBSMCZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 524.39, ALogP 1.8, HBA 13, HBD 3, PSA 169.7, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIKey: GOIFBKSVWMRRGJ-JWZKTCGFSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 583.73, ALogP 2.88, HBA 7, HBD 1, PSA 117.11, QED 0.44
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccccc1
InChIKey: RBOAJFBNHJWMOW-GHVZQYPWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 684.8, ALogP 7.28, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)OCCCC[C@H](C)O2
InChIKey: KOGXUCMRWOSHRU-BHWWUXGHSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 753.84, ALogP 6.07, HBA 9, HBD 3, PSA 163.54, QED 0.25
Compound (SMILES): Cc1ccccc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1
InChIKey: BSZANXVQBHWUHH-UIOOFZCWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 6116 nM (pChEMBL 5.210000038146973)
Descriptors: MW 504.03, ALogP 4.47, HBA 3, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: KHFPDWFEACXBKS-AWYDNWMNSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 678.25, ALogP 6.21, HBA 7, HBD 2, PSA 108.41, QED 0.19
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)C(=O)c1ccc(Cl)cc1
InChIKey: KOSHVSUTRJPFSQ-DVHCVUMVSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 556.1, ALogP 4.85, HBA 5, HBD 2, PSA 99.18, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1
InChIKey: DMUNWDRJYSJGNH-KERYWQKISA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 633.76, ALogP 3.4, HBA 7, HBD 2, PSA 133.32, QED 0.37
Compound (SMILES): CN1CC(c2ccc(Cl)c(Cl)c2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12
InChIKey: BTWLIFRLOVAGRN-RLNIWOOCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.36, ALogP 5.13, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: LFZLAWVTNRSJHJ-BYIYZAFRSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 735.87, ALogP 6.44, HBA 8, HBD 2, PSA 117.64, QED 0.24
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NJHUJZWBYRHXDV-DVHCVUMVSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 592.16, ALogP 4.4, HBA 6, HBD 2, PSA 116.25, QED 0.47
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1
InChIKey: UQRVVYXDOOLUAO-DLVGFNCXSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 723.83, ALogP 6.57, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1
InChIKey: FICXZKZQFHEYNI-VHFRWLAGSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 16530 nM (pChEMBL 4.78000020980835)
Descriptors: MW 539.7, ALogP 3.09, HBA 6, HBD 1, PSA 100.04, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: IQQPXTGQJUACIQ-AFUMVMLFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.32, ALogP 5.37, HBA 3, HBD 2, PSA 66.48, QED 0.32
Compound (SMILES): O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: UWBXIFCTIZXXLS-UHFFFAOYSA-L
Target: Protein translocase subunit SecA 1 (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: O06446
Assay: Inhibition of Staphylococcus aureus ATCC 35556 SecA1 liposomal ion channel activity in Xenopus laevis oocytes incubated for 3 hrs measured by recording ion current for 1 min
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 973.67, ALogP 9, HBA 4, HBD 2, PSA 87.74, QED 0.09
Compound (SMILES): COc1cccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)Cc4ccccc4)[C@H]3C#N)cc2)c1
InChIKey: DMVFOJPWTDQZAN-BFLUCZKCSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 412.49, ALogP 3.78, HBA 4, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO
InChIKey: UESSXGKYQCVSOE-ZNLUXHQJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19680 nM (pChEMBL 4.710000038146973)
Descriptors: MW 496.44, ALogP 4.75, HBA 6, HBD 3, PSA 101.3, QED 0.51
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIKey: RMCMSUNNRIEBDG-YSURURNPSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 2209 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1
InChIKey: KPFAJJQFWRHIQI-GMNHBYEWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 654.82, ALogP 6.3, HBA 6, HBD 3, PSA 120.44, QED 0.32
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1
InChIKey: ODMKKRILABMFFK-CGOBSMCZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 524.39, ALogP 1.8, HBA 13, HBD 3, PSA 169.7, QED 0.32
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: KHFPDWFEACXBKS-AWYDNWMNSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 678.25, ALogP 6.21, HBA 7, HBD 2, PSA 108.41, QED 0.19
Compound (SMILES): CN1CC(c2ccc(Cl)c(Cl)c2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12
InChIKey: BTWLIFRLOVAGRN-RLNIWOOCSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 479.36, ALogP 5.13, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: IQQPXTGQJUACIQ-AFUMVMLFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.32, ALogP 5.37, HBA 3, HBD 2, PSA 66.48, QED 0.32
Compound (SMILES): O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: UWBXIFCTIZXXLS-UHFFFAOYSA-L
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Inhibition of VACHT in rat synaptic vesicles assessed as [3H]HT uptake pretreated for 30 mins measured after 10 mins by scintillation spectrophotometer analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 973.67, ALogP 9, HBA 4, HBD 2, PSA 87.74, QED 0.09
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIKey: RMCMSUNNRIEBDG-YSURURNPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1
InChIKey: ODMKKRILABMFFK-CGOBSMCZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 524.39, ALogP 1.8, HBA 13, HBD 3, PSA 169.7, QED 0.32
Compound (SMILES): CN1CC(c2ccc(Cl)c(Cl)c2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12
InChIKey: BTWLIFRLOVAGRN-RLNIWOOCSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 1552 nM (pChEMBL 5.809999942779541)
Descriptors: MW 479.36, ALogP 5.13, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: IQQPXTGQJUACIQ-AFUMVMLFSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 448.32, ALogP 5.37, HBA 3, HBD 2, PSA 66.48, QED 0.32
Compound (SMILES): O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: UWBXIFCTIZXXLS-UHFFFAOYSA-L
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 973.67, ALogP 9, HBA 4, HBD 2, PSA 87.74, QED 0.09
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIKey: RMCMSUNNRIEBDG-YSURURNPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1
InChIKey: ODMKKRILABMFFK-CGOBSMCZSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 524.39, ALogP 1.8, HBA 13, HBD 3, PSA 169.7, QED 0.32
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: IQQPXTGQJUACIQ-AFUMVMLFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.32, ALogP 5.37, HBA 3, HBD 2, PSA 66.48, QED 0.32
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIKey: RMCMSUNNRIEBDG-YSURURNPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1
InChIKey: ODMKKRILABMFFK-CGOBSMCZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 524.39, ALogP 1.8, HBA 13, HBD 3, PSA 169.7, QED 0.32
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: IQQPXTGQJUACIQ-AFUMVMLFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.32, ALogP 5.37, HBA 3, HBD 2, PSA 66.48, QED 0.32
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIKey: RMCMSUNNRIEBDG-YSURURNPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1
InChIKey: ODMKKRILABMFFK-CGOBSMCZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 524.39, ALogP 1.8, HBA 13, HBD 3, PSA 169.7, QED 0.32
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: IQQPXTGQJUACIQ-AFUMVMLFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 448.32, ALogP 5.37, HBA 3, HBD 2, PSA 66.48, QED 0.32
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIKey: RMCMSUNNRIEBDG-YSURURNPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1
InChIKey: ODMKKRILABMFFK-CGOBSMCZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 524.39, ALogP 1.8, HBA 13, HBD 3, PSA 169.7, QED 0.32
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: IQQPXTGQJUACIQ-AFUMVMLFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.32, ALogP 5.37, HBA 3, HBD 2, PSA 66.48, QED 0.32
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIKey: RMCMSUNNRIEBDG-YSURURNPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1
InChIKey: ODMKKRILABMFFK-CGOBSMCZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 524.39, ALogP 1.8, HBA 13, HBD 3, PSA 169.7, QED 0.32
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: IQQPXTGQJUACIQ-AFUMVMLFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.32, ALogP 5.37, HBA 3, HBD 2, PSA 66.48, QED 0.32
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIKey: RMCMSUNNRIEBDG-YSURURNPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1
InChIKey: ODMKKRILABMFFK-CGOBSMCZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 524.39, ALogP 1.8, HBA 13, HBD 3, PSA 169.7, QED 0.32
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: IQQPXTGQJUACIQ-AFUMVMLFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.32, ALogP 5.37, HBA 3, HBD 2, PSA 66.48, QED 0.32
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIKey: RMCMSUNNRIEBDG-YSURURNPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1
InChIKey: ODMKKRILABMFFK-CGOBSMCZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 524.39, ALogP 1.8, HBA 13, HBD 3, PSA 169.7, QED 0.32
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: IQQPXTGQJUACIQ-AFUMVMLFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.32, ALogP 5.37, HBA 3, HBD 2, PSA 66.48, QED 0.32
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIKey: RMCMSUNNRIEBDG-YSURURNPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1
InChIKey: ODMKKRILABMFFK-CGOBSMCZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 524.39, ALogP 1.8, HBA 13, HBD 3, PSA 169.7, QED 0.32
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: IQQPXTGQJUACIQ-AFUMVMLFSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 448.32, ALogP 5.37, HBA 3, HBD 2, PSA 66.48, QED 0.32
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIKey: RMCMSUNNRIEBDG-YSURURNPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1
InChIKey: ODMKKRILABMFFK-CGOBSMCZSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 524.39, ALogP 1.8, HBA 13, HBD 3, PSA 169.7, QED 0.32
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIKey: RMCMSUNNRIEBDG-YSURURNPSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4598 nM (pChEMBL 5.340000152587891)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIKey: RMCMSUNNRIEBDG-YSURURNPSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4598 nM (pChEMBL 5.340000152587891)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O
InChIKey: RMCMSUNNRIEBDG-YSURURNPSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 77091 nM (pChEMBL 4.110000133514404)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](C)NC(=O)CCP(=O)(O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)CNC1=O
InChIKey: HAWAHDQDHJCHTN-HWZRGEEFSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of bacterial collagenase from corynebacterium rathaii
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 632.66, ALogP -0.55, HBA 7, HBD 5, PSA 194.32, QED 0.27
Compound (SMILES): COC(=O)[C@H]1CSSC[C@@H](NC(C)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)P(=O)(O)CCC(=O)N2CCC[C@@H]2C(=O)N1
InChIKey: QHITXSQLMRRZHM-FXEFVXDJSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of bacterial collagenase from corynebacterium rathaii
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 711.8, ALogP 0.87, HBA 10, HBD 4, PSA 191.52, QED 0.2
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNCCP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: SYZYBPFCQPDGMW-ZONZVBGPSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of bacterial collagenase from corynebacterium rathaii
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 630.68, ALogP 3.09, HBA 7, HBD 5, PSA 174.37, QED 0.13
Compound (SMILES): O=C1NCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)P(=O)(O)CCC(=O)N2CCC[C@H]12
InChIKey: WWVYHOZPLNPDKK-GUDVDZBRSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of bacterial collagenase from corynebacterium rathaii
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 490.5, ALogP 0.44, HBA 5, HBD 3, PSA 136.12, QED 0.52
Compound (SMILES): CCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)CCP(=O)(O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NC1=O
InChIKey: INNDWTGRSLTGTP-FXEFVXDJSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of bacterial collagenase from corynebacterium rathaii
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 633.68, ALogP 0.48, HBA 7, HBD 5, PSA 185.45, QED 0.28
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@]23CCN1C/C=C\I
InChIKey: QPBQHWRLVDNKCB-PLVMTXDNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 409.31, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]([C@@H](C)c2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FQFBNLDALWFUQC-RLRHRRDTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Decrease in frog skin reflectivity (metabotropic activity).
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1038.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@H](C)c1ccccc1
InChIKey: YWFIQEKJSAXXQX-VYMBWKBNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Decrease in frog skin reflectivity (metabotropic activity).
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1678.94
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCC[C@H]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: XOIQEUVHGSXNQC-IEAFHPEVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease was determined
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 594.75, ALogP 3.36, HBA 6, HBD 5, PSA 159.85, QED 0.24
Compound (SMILES): COc1ccc2c(c1)-c1c(ccn1C[C@H](C)N)C2
InChIKey: OTCPUISFVUWAGR-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): C[C@H](N)Cn1ccc2c(Cl)c(F)ccc21
InChIKey: BJHBBPWFHWHWOG-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): COc1oc2ccccc2c(=O)c1[C@H](CC(C)=O)c1ccccc1
InChIKey: KPJFXKVKRXVOLK-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity for human Cytochrome P450 2C9
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 322.36, ALogP 3.91, HBA 4, HBD 0, PSA 56.51, QED 0.71
Compound (SMILES): CO[C@@]1(C)C[C@H](c2ccccc2)c2c(c3ccccc3oc2=O)O1
InChIKey: ZGFASEKBKWVCGP-FOIQADDNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.36, ALogP 4.07, HBA 4, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): CC1(O)C[C@H](c2ccccc2)c2c(c3ccccc3oc2=O)O1
InChIKey: LSCYDZJASSKSMJ-MJTSIZKDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 308.33, ALogP 3.42, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): CC[C@H](c1ccccc1)c1c(OC)oc2ccccc2c1=O
InChIKey: SUISXDGOTOGLMY-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.35, ALogP 4.34, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): COC(=O)C(CCc1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: GCIKYXOLEUHQLT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.45, ALogP 4.12, HBA 5, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): C[C@@H](O)C[C@H](c1ccccc1)c1c(O)oc2ccccc2c1=O
InChIKey: ITRHMRDQFXQTDH-IUODEOHRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.35, ALogP 3.4, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): COc1c([C@H](CC(C)=O)c2ccccc2)c(=O)oc2ccccc12
InChIKey: FGAWENWBTHQLEE-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.36, ALogP 3.91, HBA 4, HBD 0, PSA 56.51, QED 0.67
Compound (SMILES): CC[C@H](c1ccccc1)c1c(OC)c2ccccc2oc1=O
InChIKey: KPEHKYBVRDXSBF-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 294.35, ALogP 4.34, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): C[C@H](O)C[C@H](c1ccccc1)c1c(O)oc2ccccc2c1=O
InChIKey: ITRHMRDQFXQTDH-SWLSCSKDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.35, ALogP 3.4, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): C[C@@H]1C[C@@H](N)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: SRXWNPSUBPQINT-NYMZXIIRSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: The compound was tested for the inhibitory activity against alpha-L-Fucosidase in bovine kidney
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 161.2, ALogP -1.56, HBA 4, HBD 4, PSA 86.71, QED 0.35
Compound (SMILES): C[C@@H]1CC(NCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: AYJDCDFTVZFKTB-UJNYZWNZSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-Fucosidase in bovine kidney
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 265.35, ALogP 0.31, HBA 4, HBD 4, PSA 72.72, QED 0.63