lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(OCC4CCCO4)cc3)n2)c1
InChIKey: JLFMCPQWMKMONR-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.52, ALogP 4.64, HBA 7, HBD 1, PSA 78.91, QED 0.55
Compound (SMILES): O=C(Nc1cc(Cl)ccn1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: PUPLKRFQMLWBLI-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.9, ALogP 2.84, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccc([N+](=O)[O-])cc1
InChIKey: BFNUGJIXTMHBIE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.32, ALogP 1.81, HBA 7, HBD 2, PSA 142.76, QED 0.63
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)o2)n1
InChIKey: ZHYBUHDUKBNCNA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 489.93, ALogP 5.17, HBA 8, HBD 1, PSA 93.8, QED 0.36
Compound (SMILES): O=C(Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: DXVALSKCLLBZEB-UHFFFAOYSA-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 230.69, ALogP 3.77, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)Nc1ccc(Br)cc1
InChIKey: KDIHUOJNDXISDL-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.34, ALogP 3.87, HBA 8, HBD 1, PSA 98.73, QED 0.41
Compound (SMILES): CCCc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1
InChIKey: UZUHXOZGUNACKA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.44, ALogP 3.1, HBA 6, HBD 2, PSA 83.56, QED 0.68
Compound (SMILES): O=C1NC(=S)NC(=O)C1=NNc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: DYMRQWPYFCBFCH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 429.48, ALogP 0.74, HBA 7, HBD 3, PSA 119.97, QED 0.49
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: DQUFPPCUWZBXSX-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.58, ALogP 4.19, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): Cc1cc(C)nc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: KLHRZPXTRWTDOT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.36, ALogP 2.67, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c5c3CC(=O)N5CC(C)S4)CC2)cc1
InChIKey: FKBMRFYPNSMOJE-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.6, ALogP 2.78, HBA 6, HBD 0, PSA 78, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)c1cncc(Br)c1
InChIKey: CTVYYGDKDNYJPO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 291.15, ALogP 2.77, HBA 2, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccnc4Cl)ccc3n2)CC1
InChIKey: BXFQLUGKUSEUSM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 409.92, ALogP 3.99, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)n1
InChIKey: YQCRBRHRCFWZMX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 442.55, ALogP 3.83, HBA 8, HBD 1, PSA 77.63, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)Cc1ccsc1
InChIKey: XTZHOEYBKXSCDK-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.44, ALogP 3.73, HBA 5, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)n3n2)C1
InChIKey: SHQBGJPFDOHPBK-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.44, ALogP 3.56, HBA 8, HBD 0, PSA 95.26, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)CN2CCC(NC(=O)C3CCCCC3)CC2)cc1
InChIKey: KTMBGPFKSWXVGK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.48, ALogP 3.34, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(NCc3ccccc3)nc21
InChIKey: HLIBKNKTKXMTBG-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.48, ALogP 4.63, HBA 6, HBD 2, PSA 67.66, QED 0.49
Compound (SMILES): N#Cc1ccc(Oc2nc(C(N)=O)cc(-c3ccccc3)n2)cc1
InChIKey: VGUISGRXNSMZGK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.32, ALogP 2.91, HBA 5, HBD 1, PSA 101.89, QED 0.8
Compound (SMILES): COc1ccc(C2=NOC(C(=O)Nc3ccc(C(C)=O)cc3)C2)cc1OC
InChIKey: DVFVIGZLWGZZPI-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.39, ALogP 3.04, HBA 6, HBD 1, PSA 86.22, QED 0.79
Compound (SMILES): O=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCCc2ccccc21
InChIKey: JXUHCOYVLRSWJQ-UHFFFAOYSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.24, ALogP 3.53, HBA 3, HBD 0, PSA 50.27, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIKey: OTGZPWXHOAXUFA-SANMLTNESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 597.67, ALogP 4.77, HBA 7, HBD 4, PSA 151.51, QED 0.18
Compound (SMILES): CC1=C(C(=O)N2CCCCC2)C2(CCC(C)CC2)OC1=O
InChIKey: RPZGNVTVIGTLMI-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.39, ALogP 2.82, HBA 3, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N)=NC2=O)cc1
InChIKey: HWVRBHBCKZIHJD-UYRXBGFRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.5, ALogP 4.26, HBA 6, HBD 1, PSA 82.5, QED 0.62
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3ccc4c(c3)OCO4)c(OC)cc(OC)c12
InChIKey: QVXVWLQXQKIEKW-UHFFFAOYSA-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 = 13440 nM (pChEMBL 4.869999885559082)
Descriptors: MW 521.65, ALogP 6.28, HBA 7, HBD 0, PSA 70.37, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c(C)c1
InChIKey: IPBWPOBYSFGSFV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.44, ALogP 2.35, HBA 4, HBD 3, PSA 107.61, QED 0.68
Compound (SMILES): CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1N=C(S)NC
InChIKey: XRCFACXIEZDVBD-UHFFFAOYSA-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 379.51, ALogP 3.93, HBA 5, HBD 3, PSA 71.95, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)N1CCN(c2ccccn2)CC1
InChIKey: NSJDSEPDEOZKSZ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.37, ALogP 2.44, HBA 4, HBD 1, PSA 57.7, QED 0.95
Compound (SMILES): Cc1ccc(SC(C)C(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: GPPXLMFXTPOOLR-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.48, ALogP 5.78, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCC2CCCC2)c1
InChIKey: PAUYTWLSCLCCAE-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.35, ALogP 3.8, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): N=C(NNC(=O)c1ccccc1Cl)c1cc2ccccc2oc1=O
InChIKey: CFBBGZNOGWSTFN-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.75, ALogP 2.71, HBA 4, HBD 3, PSA 95.19, QED 0.29
Compound (SMILES): O=C(COc1ccc(Cl)cc1)c1ccc(O)cc1O
InChIKey: DDBGVQHDFCGXGM-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.69, ALogP 3.01, HBA 4, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): CCCCOc1ccc(-c2cn3ccccc3n2)cc1[N+](=O)[O-]
InChIKey: HCXQWHPPVOISMV-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.34, ALogP 4.09, HBA 5, HBD 0, PSA 69.67, QED 0.39
Compound (SMILES): CCCc1cc(O)nc(SCc2ccccc2Cl)n1
InChIKey: ODLJIBJMXWLUBI-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.81, ALogP 4.08, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): Cl.N=C(N)SCc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIKey: SMGRDJXTNJRDFV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 387.31, ALogP 4.43, HBA 4, HBD 2, PSA 67.69, QED 0.51
Compound (SMILES): Clc1ccc2[nH]cc(-c3nnnn3-c3ccc4ccccc4c3)c2c1
InChIKey: CREGBRLXPSFGQK-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.79, ALogP 4.62, HBA 4, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): COC(=O)c1cccc(NC(=O)NC(=O)c2ccc(Cl)cc2)c1
InChIKey: VRTCTQVDMCEBDR-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 332.74, ALogP 3.09, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1
InChIKey: SGPQBOAMFAPZDO-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 494.98, ALogP 3, HBA 7, HBD 1, PSA 126.4, QED 0.5
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c(C)n[nH]c2-c2ccc(OCC)cc2O)cc1
InChIKey: BQNYKFQPAGGIRM-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.44, ALogP 4.85, HBA 6, HBD 2, PSA 93.67, QED 0.53
Compound (SMILES): O=C(CCS(=O)(=O)Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VNTFOIJZJKFZIM-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.49, ALogP 2.25, HBA 6, HBD 0, PSA 100.83, QED 0.51
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)N3CCOCC3)ccc2O1
InChIKey: MBAVHODLROEFFC-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.36, ALogP 1.67, HBA 5, HBD 0, PSA 65.07, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIKey: BTFNNDYCQMKLSJ-QFIPXVFZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 644.77, ALogP 4.82, HBA 9, HBD 5, PSA 189.84, QED 0.12
Compound (SMILES): COc1cccc(CNC(=O)CSc2ccc(-c3ccco3)nn2)c1
InChIKey: HLILCSKBJIYKGH-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.42, ALogP 3.15, HBA 6, HBD 1, PSA 77.25, QED 0.66
Compound (SMILES): CN(Cc1nc(-c2ccncc2)no1)S(=O)(=O)c1ccccc1
InChIKey: ODPACIQKGUJJBG-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.37, ALogP 1.95, HBA 6, HBD 0, PSA 89.19, QED 0.71
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1cccs1
InChIKey: LCLLCQGOJPFKEK-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.54, ALogP 4.68, HBA 7, HBD 2, PSA 80.57, QED 0.46
Compound (SMILES): Cc1cccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: GTBALORBKZQQKY-UHFFFAOYSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 384.46, ALogP 2.74, HBA 5, HBD 1, PSA 78.72, QED 0.5
Compound (SMILES): O=C(CSC(=S)N1CCSCC1)c1ccc(Cl)cc1
InChIKey: RKIMPSOYLTWPHX-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.92, ALogP 3.59, HBA 4, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): CCOc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(O)cc1
InChIKey: KXJFTDWIORYGMP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 370.43, ALogP 3.26, HBA 8, HBD 1, PSA 90.13, QED 0.5
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: YTKZTFXWHSGGPU-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 407.39, ALogP 2.1, HBA 9, HBD 2, PSA 157.91, QED 0.48
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccco2)nc1)c1ccco1
InChIKey: JPLFRXSOAHPCLS-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.27, ALogP 2.77, HBA 5, HBD 2, PSA 97.37, QED 0.77
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C\NCCN3CCOCC3)C2=O)cc1
InChIKey: WMXSWHJZHRPUFD-FOWTUZBSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.42, ALogP 0.08, HBA 7, HBD 2, PSA 100.21, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccco1
InChIKey: WVNHEHPXYNUDGI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 245.23, ALogP 2.3, HBA 4, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): COC(=O)Cn1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: FRKDPNHYMMWHEU-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.37, ALogP 2.81, HBA 3, HBD 0, PSA 35.11, QED 0.55
Compound (SMILES): Cc1cccc2cc(C#N)c(SCC(=O)NNC(=O)Cc3ccccc3)nc12
InChIKey: LIEUHXWDMHTRTE-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.47, ALogP 2.9, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21
InChIKey: YCPAYROMPICUEF-CSBHBGLHSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 544.58, ALogP 5.55, HBA 5, HBD 0, PSA 66.92, QED 0.24
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cnccn4)ccc3n2)CC1
InChIKey: OKBFUFJXNIYMDI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.46, ALogP 2.73, HBA 6, HBD 1, PSA 74.25, QED 0.75
Compound (SMILES): Cc1nc(C)c(-c2csc(NCc3ccco3)n2)s1
InChIKey: RWSCDFSCSDPGCF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.4, ALogP 4.09, HBA 6, HBD 1, PSA 50.95, QED 0.79
Compound (SMILES): [O-][n+]1cc(-c2cc3ccccc3o2)[n+]([O-])c2c1CCCC2
InChIKey: XFZMOXWESMWOGH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.3, ALogP 2.25, HBA 3, HBD 0, PSA 67.02, QED 0.51
Compound (SMILES): Cc1ccc(SCC(=O)c2c(C)nc3ccccn23)cc1
InChIKey: RMFPWYPUTRMOMU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.4, ALogP 3.93, HBA 4, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): O=C(COC(=O)c1cccnc1Cl)c1ccc2c(c1)OCCO2
InChIKey: LXBKGUVQVJKDQF-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.73, ALogP 2.55, HBA 6, HBD 0, PSA 74.72, QED 0.49
Compound (SMILES): Cc1nnc2sc(-c3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)nn12
InChIKey: WIPVKQBLHNGEBY-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.77, ALogP 5.09, HBA 6, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Oc1cccc(C(F)(F)F)c1
InChIKey: QJSZZFDOHFELDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 7794 nM (pChEMBL 5.110000133514404)
Descriptors: MW 347.3, ALogP 4.36, HBA 5, HBD 0, PSA 57.13, QED 0.7
Compound (SMILES): O=C(CSCc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: HDXPBAHGCREGKO-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 497.48, ALogP 4.89, HBA 4, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn(Cc4ccco4)c(=N)c32)cc1
InChIKey: ISIWHMRGFZMUNU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.49, ALogP 4.18, HBA 7, HBD 1, PSA 90.34, QED 0.67
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(Cc2ccccn2)C1
InChIKey: LOHJNFDYGMTTSN-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.47, ALogP 4.43, HBA 3, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): O=C(c1cccc(S(=O)(=O)NCCOc2ccccc2)c1)N1CCN(c2ncccn2)CC1
InChIKey: FWAPWSQYTZUUHU-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.55, ALogP 1.8, HBA 7, HBD 1, PSA 104.73, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(C(c2cccs2)C(C)NS(=O)(=O)c2ccccc2)CC1
InChIKey: CSEFYVKZPKHWJA-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.65, ALogP 3.99, HBA 6, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1
InChIKey: IPYYSLNVPYJOOO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.97, ALogP 3.24, HBA 9, HBD 1, PSA 114.8, QED 0.34
Compound (SMILES): Cc1cc(C(F)(F)F)nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIKey: BTAJOKGKDKNSRN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 357.31, ALogP 3.69, HBA 6, HBD 0, PSA 85.99, QED 0.27
Compound (SMILES): O=C(CCSc1nnc2scc(-c3ccccc3)n12)Nc1nc(-c2ccccc2)ns1
InChIKey: WAXCNRCYBQPJQS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.6, ALogP 5.1, HBA 9, HBD 1, PSA 85.07, QED 0.34
Compound (SMILES): Cc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(S(=O)(=O)Nc4nccs4)cc2)C3=O)cc1
InChIKey: ZEEPBUPXVCDQMC-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 491.55, ALogP 4.85, HBA 7, HBD 1, PSA 105.67, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCSC2c2ccco2)cc1
InChIKey: GWRPTKWYAPUAGZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 309.41, ALogP 3.02, HBA 4, HBD 0, PSA 50.52, QED 0.87
Compound (SMILES): C=CCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C
InChIKey: KSLXVWYPTSZVGP-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.4, ALogP 3.73, HBA 7, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl
InChIKey: OUISBIZJDQQHEE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.8, ALogP 2.92, HBA 5, HBD 1, PSA 73.86, QED 0.91
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSC(=S)N1CCN(C)CC1
InChIKey: UACRRHSULLSJFD-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.46, ALogP 2.37, HBA 6, HBD 0, PSA 58.85, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c1
InChIKey: DEHTUHBUVQYNFL-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.39, ALogP 2.54, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CC(NCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIKey: KVUSHTIGLURIRB-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.86, ALogP 2.01, HBA 6, HBD 3, PSA 144.43, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])cc1C#N)CC2
InChIKey: YQCMOFIKZXWLAA-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.35, ALogP 3.05, HBA 6, HBD 0, PSA 88.63, QED 0.63
Compound (SMILES): CCN1/C(=C\C=C2\C(=O)N(C)C(=S)N2C)Sc2ccccc21
InChIKey: CZIJPOWEHZTUGV-SPEXVAAVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.47, ALogP 3.03, HBA 4, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: HBVIRPOPLIFNHY-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.49, ALogP 5, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)Cn3cnc4ccccc43)cc2N1
InChIKey: BDCKWAQECSHIFM-UHFFFAOYSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.35, ALogP 1.79, HBA 7, HBD 1, PSA 99.52, QED 0.55
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)N1CCc2ccccc21
InChIKey: PSQWODCPTPEOOA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 2, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): COc1ccc(CN2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1
InChIKey: QMLPVLPUFUNWCA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.47, ALogP 3.05, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): Cc1c(C#N)c2ccccc2n1CC(=O)N1CCc2ccccc2C1
InChIKey: CRYXXHABWNOVQM-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 3.41, HBA 3, HBD 0, PSA 49.03, QED 0.72
Compound (SMILES): CCCCSc1nc(O)c(Cc2ccccc2)c(O)n1
InChIKey: UGGUCFJCJHFFCW-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.39, ALogP 3.37, HBA 5, HBD 2, PSA 66.24, QED 0.48
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3O)n[nH]c2O)cc1
InChIKey: OMJOHIRNKHTCMV-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.35, ALogP 3.2, HBA 5, HBD 3, PSA 112.28, QED 0.49
Compound (SMILES): Cc1cc(C2N=C(N)Nc3nc4ccccc4n32)c(C)n1-c1ccccc1Cl
InChIKey: IWKXWQKHGSBHIQ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.88, ALogP 4.38, HBA 6, HBD 2, PSA 73.16, QED 0.53
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.CS(=O)(=O)O
InChIKey: HQQSBEDKMRHYME-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.36, ALogP 1.61, HBA 5, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): O=C(Nc1ccon1)c1ccc(OC2CCCC2)cc1
InChIKey: XZHWHYFEWAQIHR-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.3, ALogP 3.25, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): C1=C(CCNc2[nH]cnc3c4ccccc4nc2-3)CCCC1
InChIKey: MIEMDZDZGMJQLB-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.39, ALogP 4.37, HBA 3, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): Oc1cc(CSc2nnc(COc3ccc(Cl)cc3)o2)c2ccccc2n1
InChIKey: GTYSYCWYTPLJTK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.86, ALogP 4.85, HBA 7, HBD 1, PSA 81.27, QED 0.46
Compound (SMILES): Cc1ccc(Oc2cc(NC(=O)CCCn3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)cc1
InChIKey: WYMOAJULZWQHEW-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.46, ALogP 4.84, HBA 8, HBD 1, PSA 142.43, QED 0.36