lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NC(=O)CSCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl
InChIKey: VKYLZJJPXUBUFY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4780 nM (pChEMBL 5.321000099182129)
Descriptors: MW 467.3, ALogP 5.33, HBA 4, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): COc1ccc(C(c2c(O)n(C)c(SC)nc2=O)c2c(O)n(C)c(SC)nc2=O)cc1O
InChIKey: HQQYDMKVGPCJAJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.55, ALogP 1.62, HBA 12, HBD 3, PSA 139.7, QED 0.35
Compound (SMILES): Oc1cccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)c1
InChIKey: XRCDDSUZCPRAKR-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 368.44, ALogP 4.53, HBA 5, HBD 1, PSA 63.31, QED 0.54
Compound (SMILES): CCN(CC1COc2ccccc2O1)C(S)=NC1CC2CCC1C2
InChIKey: NKETVSNWDVDZFI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.5, ALogP 3.62, HBA 3, HBD 1, PSA 34.06, QED 0.51
Compound (SMILES): CCCCCCN/C(CC)=C1\C(=O)NC(=O)N(CCCC)C1=O
InChIKey: SLJNBNAPCRMZGX-BUHFOSPRSA-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.44, ALogP 2.7, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3cccnc23)cc(OC)c1OC
InChIKey: SADRTCHECJCCII-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 353.38, ALogP 3.9, HBA 5, HBD 2, PSA 81.71, QED 0.73
Compound (SMILES): O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)N1CCOCC1
InChIKey: YHMHRHCKHYQBGN-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.79, ALogP 2.57, HBA 5, HBD 0, PSA 68.46, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChIKey: UGPJEPPOBCBMFA-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 414.49, ALogP 2.24, HBA 5, HBD 4, PSA 108.56, QED 0.44
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(C)s2)NC1=S
InChIKey: WUXDGPZEFQXYAM-YFHOEESVSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 266.39, ALogP 2.52, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1cccc(O)c1
InChIKey: NVWFCYNTTADBIY-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 286.29, ALogP 1.48, HBA 4, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): O=C(COC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccc(OC(=O)c2ccco2)cc1
InChIKey: DOOUQJWJCXODNY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.4, ALogP 2.87, HBA 8, HBD 0, PSA 116.26, QED 0.3
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2ccccn2)CC1
InChIKey: GURMGIOPAOSVHN-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.36, ALogP 2.05, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): COc1ccc(CNn2c(-c3cccs3)nc3ccccc3c2=O)cc1OC
InChIKey: ZPUVWHXKMAIJOS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.47, ALogP 3.89, HBA 7, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): Cc1cc(-c2csc(N)n2)c(C)n1CCc1ccccc1.Cl
InChIKey: RVAKDOUDSQFJND-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.43, ALogP 4.05, HBA 4, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): COc1cccc(/C=C2\CCC(C3CCCC3)C2=O)c1
InChIKey: LOQJHLIKTDUEOZ-RVDMUPIBSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 270.37, ALogP 4.25, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): C/C(Cl)=C/CSc1nnc2n(N)c(=O)c3ccccc3n12
InChIKey: YQXAMWKJCUVOPF-VURMDHGXSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.79, ALogP 1.99, HBA 7, HBD 1, PSA 78.21, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O
InChIKey: PQUUMFBNVFTRNU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.42, ALogP 2.51, HBA 8, HBD 1, PSA 86.74, QED 0.51
Compound (SMILES): COCCn1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C
InChIKey: GOYASQLVUSTGPR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 383.4, ALogP 2.04, HBA 7, HBD 1, PSA 103.42, QED 0.63
Compound (SMILES): Cc1nc(NC(=O)COc2ccccc2)sc1C(=O)Nc1cccc(Cl)c1
InChIKey: AMKISSMQSISXRJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.88, ALogP 4.37, HBA 5, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(Cl)s1
InChIKey: VNBWDIDBGGVVKI-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify agonists of the Transient Receptor Potential Channels 3 and 2 (TRPML3 and TRPML2). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1448, AID1525, AID1526, AID1562, AID1682, AID1809] Panel member name: TRPN1 Dose Response
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 358.87, ALogP 3.04, HBA 5, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Br
InChIKey: OLNNQWPGUSFGCB-RUDMXATFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.46, ALogP 3.3, HBA 5, HBD 2, PSA 87.74, QED 0.46
Compound (SMILES): c1ccc(-c2ncc3ccccn23)cc1
InChIKey: BLGGTXOVNVHSSV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 194.24, ALogP 3, HBA 2, HBD 0, PSA 17.3, QED 0.58
Compound (SMILES): CCCCC(=O)Nc1ccc2c(c1)nc1n2CCSC1
InChIKey: ALLRDXPTMBEELL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.4, ALogP 3.41, HBA 4, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)NCCO
InChIKey: DWMOFZBIGYEEBS-VQHVLOKHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.43, ALogP 2.43, HBA 6, HBD 2, PSA 85.61, QED 0.63
Compound (SMILES): c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)cc1
InChIKey: YVYVJGXSDFOSEC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.41, ALogP 5.15, HBA 4, HBD 0, PSA 43.6, QED 0.45
Compound (SMILES): O=C(OCC(=O)c1ccc([N+](=O)[O-])cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIKey: BFCXRRSXOTYUIA-STZFKDTASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.86, ALogP 4.45, HBA 6, HBD 1, PSA 115.61, QED 0.17
Compound (SMILES): Cc1ccc(C2=N/C(=C/N3CCOCC3)C(=O)O2)cc1
InChIKey: USVUNGCRGATSBQ-JLHYYAGUSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 272.3, ALogP 1.47, HBA 5, HBD 0, PSA 51.13, QED 0.6
Compound (SMILES): O=C1CC(N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C(=O)N1c1ccccc1
InChIKey: RWSRJUNGNDTLNN-DQBOXZGESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 420.51, ALogP 3.78, HBA 5, HBD 0, PSA 57.69, QED 0.43
Compound (SMILES): COCCN=C(S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(C(C)C)cc1
InChIKey: IVVPFLBIOATEEX-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 458.62, ALogP 4.74, HBA 5, HBD 1, PSA 52.52, QED 0.25
Compound (SMILES): Cc1ccc(OCC(O)Cn2c(=N)n(CCN3CCCCC3)c3ccccc32)cc1.Cl
InChIKey: TUAZCKTXIDUUDE-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 408.55, ALogP 3.16, HBA 6, HBD 2, PSA 66.41, QED 0.6
Compound (SMILES): O=C(Cc1cccs1)Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: SIMKKXJVSBSQPF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.39, ALogP 4.33, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)nc3ccccc23)cc1
InChIKey: NMNCDGOJRXXQOS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.76, ALogP 4.45, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): OCCOCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: UTNKSHGKBYJRQW-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.78, ALogP 1.89, HBA 7, HBD 2, PSA 85.09, QED 0.64
Compound (SMILES): N#Cc1c(N)n(CCOC(=O)c2cccc(Br)c2)c2nc3ccccc3nc12
InChIKey: WNBNWGPEJCANAH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.27, ALogP 3.66, HBA 7, HBD 1, PSA 106.82, QED 0.49
Compound (SMILES): Clc1ccccc1CSc1ncn(-c2ccccc2)n1
InChIKey: ABZJAHBBPRXARJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.8, ALogP 4.21, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2ccc(F)cc2s1.Cl
InChIKey: BKYGYLZQLJRXQD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.55, ALogP 4.91, HBA 4, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): COc1cccc(CN2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)c1O
InChIKey: NCSALBXIHCSMMC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.55, ALogP 5.23, HBA 4, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)cc1F
InChIKey: ADWZVLITXHGOHX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.29, HBA 6, HBD 3, PSA 121.53, QED 0.59
Compound (SMILES): c1cc2c[nH]nc2cc1NC1CCCCCC1
InChIKey: FQVOTPQJHZEYQL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 229.33, ALogP 3.7, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): COc1cccc(Nc2nc(-c3sc(NC(=O)CC(C)C)nc3C)cs2)c1
InChIKey: HPRDWUINIZYOTM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.55, ALogP 5.31, HBA 7, HBD 2, PSA 76.14, QED 0.56
Compound (SMILES): O=C(CSc1nc2ccccc2o1)N1CCN(c2ccccc2)CC1
InChIKey: IZFJTKJBYKDRBX-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.45, ALogP 3.27, HBA 5, HBD 0, PSA 49.58, QED 0.67
Compound (SMILES): C=CCn1c(Oc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BQEYVDDGYNNMTQ-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 3362 nM (pChEMBL 5.46999979019165)
Descriptors: MW 330.32, ALogP 1.55, HBA 7, HBD 0, PSA 71.05, QED 0.68
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NCc1ccco1
InChIKey: AAKSTIFLLHMADM-XYOKQWHBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.29, ALogP 1.12, HBA 6, HBD 2, PSA 104.79, QED 0.63
Compound (SMILES): O=C(NC(=S)Nc1ccccn1)c1ccco1
InChIKey: QKZMMLJQTWSMKP-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.28, ALogP 1.8, HBA 4, HBD 2, PSA 67.16, QED 0.79
Compound (SMILES): Nc1ccc(-c2nc3cc(N)ccc3o2)cc1
InChIKey: UMGYJGHIMRFYSP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 225.25, ALogP 2.66, HBA 4, HBD 2, PSA 78.07, QED 0.62
Compound (SMILES): COc1ccc(OC)c(CN2CCN(Cc3cccc4ccccc34)CC2)c1.O=C(O)C(=O)O
InChIKey: MCWNRABUWIMITA-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  65980 nM (pChEMBL 4.181000232696533)
Descriptors: MW 376.5, ALogP 4.17, HBA 4, HBD 0, PSA 24.94, QED 0.64
Compound (SMILES): CCCOC(S)=NC(=NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: NRVAYTMKZPIXFV-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 362.48, ALogP 3.53, HBA 3, HBD 1, PSA 68.09, QED 0.5
Compound (SMILES): CCNCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIKey: VUXSDZKTSFBCCK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 260.3, ALogP 2.16, HBA 5, HBD 2, PSA 80.09, QED 0.47
Compound (SMILES): c1ccc(-n2nnnc2-n2cnc3ccccc32)cc1
InChIKey: RKINONISIZVZPY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 262.28, ALogP 2, HBA 6, HBD 0, PSA 61.42, QED 0.55
Compound (SMILES): C/C=C/c1ccc(OCCCNC(C)CC)c(OC)c1.O=C(O)C(=O)O
InChIKey: GDWSJVRCKPMKHH-HAAWTFQLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.41, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): O=C(CN1C(=O)c2cccnc2C1=O)c1ccccc1
InChIKey: KTGUGGSTSFKCTE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.26, ALogP 1.56, HBA 4, HBD 0, PSA 67.34, QED 0.62
Compound (SMILES): Nc1ccc(Cc2nc3c(ccc4ccccc43)[nH]2)cc1
InChIKey: CJXMXBOQIQGGKU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.34, ALogP 3.89, HBA 2, HBD 2, PSA 54.7, QED 0.54
Compound (SMILES): O=C(CCCN1CCOCC1)c1ccc2c(c1)OCCO2
InChIKey: VWYJPKOXMISZGN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.35, ALogP 1.75, HBA 5, HBD 0, PSA 48, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCO3)csc1N
InChIKey: BFECTSJQJVUEPP-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 244.28, ALogP 2.6, HBA 5, HBD 1, PSA 68.27, QED 0.84
Compound (SMILES): CC1=CCC2C(=O)N(c3nc4ccccc4n3C)C(=O)C2C1
InChIKey: UUGNJZNORKKHEF-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 295.34, ALogP 2.42, HBA 4, HBD 0, PSA 55.2, QED 0.6
Compound (SMILES): CSc1ccc(NC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: CCFJVQJFPXUOIA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 384.53, ALogP 4.37, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): Cn1c(=O)c(C#N)c(-c2ccc(F)cc2)c2cc(C(=O)c3cc(Cl)cc(Cl)c3O)cnc21
InChIKey: TZDKSHAIOZGSOW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 468.27, ALogP 4.85, HBA 6, HBD 1, PSA 95.98, QED 0.43
Compound (SMILES): Cc1c(C)c2ccc(OC3CCCCC3=O)cc2oc1=O
InChIKey: DJSSTSUTKCQMJZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.33, ALogP 3.3, HBA 4, HBD 0, PSA 56.51, QED 0.79
Compound (SMILES): CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NC)cc1
InChIKey: LHIASKHSZJTHHS-GIDSKACHSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.47, ALogP 3.94, HBA 3, HBD 2, PSA 67.43, QED 0.39
Compound (SMILES): CC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: RNFDQFXMAXHPKE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.27, ALogP 2.74, HBA 4, HBD 0, PSA 52.6, QED 0.59
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: YKXGDSAUKMLQNH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.49, ALogP 4.49, HBA 4, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H](c1ccccc1)[C@]1(C)C[C@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1
InChIKey: HMZIIROBFORYQD-KFYPYELXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 551.11, ALogP 5.86, HBA 5, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): N=C(NOC(=O)/C=C/c1ccccc1)c1ccccn1
InChIKey: CUGCFQCYIQPLOL-MDZDMXLPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.29, ALogP 2.17, HBA 4, HBD 2, PSA 75.07, QED 0.39
Compound (SMILES): Cc1ccc(C2=NNC(c3cccc(F)c3)S2)cc1
InChIKey: OMVYXQCHRMYOEY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 272.35, ALogP 3.83, HBA 3, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): CC(/C=C1\SC(=S)N(NC(=O)c2ccc(O)cc2)C1=O)=C\c1ccccc1
InChIKey: FCMXIGIBNGBWOZ-YMGXUNRSSA-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 396.49, ALogP 3.88, HBA 5, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): CCOc1ccccc1N=C([S-])/C(=C(\O)c1ccc2c(c1)OCCO2)[n+]1ccc(CC)cc1
InChIKey: YYVDDTXYGXIHAB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 462.57, ALogP 4.87, HBA 6, HBD 1, PSA 64.16, QED 0.18
Compound (SMILES): CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: VOUNNRDSKLSMJH-HXUWFJFHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.51, ALogP 3.25, HBA 6, HBD 1, PSA 102.68, QED 0.36
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2n1C
InChIKey: RDTQUASSWSNUPV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.55, ALogP 3.59, HBA 4, HBD 1, PSA 71.41, QED 0.68
Compound (SMILES): CCOc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1ccccc1OCC
InChIKey: SZCYGZRZCQFSST-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.43, ALogP 3.71, HBA 5, HBD 3, PSA 105.34, QED 0.54
Compound (SMILES): Cc1ccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1C
InChIKey: JWCBUNRFMAKSOS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.33, ALogP 1.64, HBA 5, HBD 0, PSA 48.93, QED 0.68
Compound (SMILES): Cc1sc2ncnc(Sc3nnc4sc5ccccc5n34)c2c1C
InChIKey: SBQQBLGWQCEUEF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 369.5, ALogP 4.72, HBA 8, HBD 0, PSA 55.97, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(=O)CC(c1ccccc1F)O2
InChIKey: ZEWWYULIPGVKHG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.28, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(C(=O)O)o1
InChIKey: YMCNIDGRLKHCMB-GDNBJRDFSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 415.41, ALogP 4.51, HBA 6, HBD 2, PSA 121.37, QED 0.43
Compound (SMILES): Br.CCn1c(=N)n(CC(=O)C(C)(C)C)c2ccccc21
InChIKey: ZBSGCUZOMOXVLZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.35, ALogP 2.56, HBA 4, HBD 1, PSA 50.78, QED 0.9
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(-c2ccco2)s1
InChIKey: NZHOORHOKCUQIY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 285.33, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCc1ccc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIKey: DEWNEFQJFBDZBW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.45, ALogP 3.23, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): Cc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2
InChIKey: DLXITWSUGBYPPA-JCMHNJIXSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 520.59, ALogP 6.25, HBA 6, HBD 1, PSA 86.75, QED 0.31
Compound (SMILES): N#CCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: BUCPLBMMROPARX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.43, ALogP 3.5, HBA 5, HBD 0, PSA 62.56, QED 0.74
Compound (SMILES): Cc1ccc(Cc2nc(-c3cccc(C)c3)no2)cc1
InChIKey: USAMOGQFYDZGQP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.33, ALogP 3.94, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Cc1ccccc1CS(=O)(=O)CCC(=O)NCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: YIHYXKAMVIXDAI-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 464.03, ALogP 2.89, HBA 5, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): COc1cc(OC)c(-c2nn3c(-c4cccnc4)nnc3s2)cc1OC
InChIKey: RSRLHSFBHKUWIP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.41, ALogP 2.94, HBA 9, HBD 0, PSA 83.66, QED 0.53
Compound (SMILES): COc1cccc(NC(=O)NCc2ccccc2F)c1
InChIKey: LTVVFAUOELKZDR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 274.3, ALogP 3.16, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): COc1ccccc1OCCn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: YJQDXDKGJBHLTI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.4, ALogP 4.55, HBA 5, HBD 0, PSA 53.6, QED 0.45
Compound (SMILES): c1ccc2sc(Nc3nc4cc5c(cc4s3)OCO5)nc2c1
InChIKey: JJXVDMDKAYLNFO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.39, ALogP 4.38, HBA 7, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): O=C(CC1C(=O)NCCN1C(=S)Nc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: BXQVEPADPAZKIN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.5, ALogP 1.98, HBA 5, HBD 3, PSA 91.93, QED 0.64
Compound (SMILES): O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YUQVBTPMGUJRIK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 89330 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.94, ALogP 3.12, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): FC(F)(F)c1cccc(OCCN2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIKey: FONLYMVVYMUQOR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.41, ALogP 3.9, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CCN1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1
InChIKey: RKLLQLQRLGYKFA-CMDGGOBGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.38, ALogP 2.86, HBA 5, HBD 0, PSA 56.3, QED 0.87
Compound (SMILES): COc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2)cc1
InChIKey: LKXZUOBBJRPTGM-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5240 nM (pChEMBL 5.281000137329102)
Descriptors: MW 418.48, ALogP 5.14, HBA 7, HBD 0, PSA 83.08, QED 0.23
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccoc1
InChIKey: KVJKZPIMYZVRCS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.49, HBA 5, HBD 1, PSA 89.25, QED 0.91
Compound (SMILES): COc1cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1
InChIKey: VXGJTMYACOZJHX-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 447.6, ALogP 4.81, HBA 4, HBD 1, PSA 36.97, QED 0.55
Compound (SMILES): CC(NC(=O)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1)c1ccc(C(C)(C)C)cc1
InChIKey: QGXURXVGPIJLIT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.49, ALogP 4.63, HBA 5, HBD 1, PSA 90.06, QED 0.48