lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)NC)C1
InChIKey: KNHOBPRLUCGWAO-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9144 nM (pChEMBL 5.039999961853027)
Descriptors: MW 476.62, ALogP 2.52, HBA 6, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): Br.O=C(CN1C2=NCCN2c2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: GWLNJRGKUHEFCC-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 335.45, ALogP 3.47, HBA 4, HBD 0, PSA 35.91, QED 0.85
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CC/C2=C/c1ccccc1
InChIKey: INAMGODWCQLECV-PEZBUJJGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.4, ALogP 4.67, HBA 4, HBD 0, PSA 44.12, QED 0.63
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1OC
InChIKey: NKECWCMPZSQSAV-SRZZPIQSSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.82, ALogP 3.51, HBA 5, HBD 2, PSA 88.6, QED 0.5
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)c1ccco1
InChIKey: HSMFKPNDVKFUCS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 262.26, ALogP 3.28, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1N
InChIKey: QLSMRFDUKLEGJW-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 243.27, ALogP 1.9, HBA 5, HBD 1, PSA 78.1, QED 0.83
Compound (SMILES): CCSc1nnc(NC(=O)Cc2ccccc2OC)s1
InChIKey: KBDSAKLDINFEEC-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 309.42, ALogP 2.84, HBA 6, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): O=C(CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc(F)c(Cl)c1
InChIKey: KXPVJEAXKMTFMG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.89, ALogP 4.82, HBA 6, HBD 1, PSA 89.02, QED 0.39
Compound (SMILES): Cc1ccc(CN(Cc2ccccc2)C(S)=NCC(=O)NCc2cccnc2)o1
InChIKey: YXIYDIINBQYDAF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.53, ALogP 3.59, HBA 4, HBD 2, PSA 70.73, QED 0.34
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2cc(C)cc(C)c2)c1C
InChIKey: WZVXHDOULPNNHR-ODLFYWEKSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.45, ALogP 3.67, HBA 4, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1sccc1C
InChIKey: XXTJSVNFZJOVEY-UVTDQMKNSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 282.37, ALogP 3.86, HBA 3, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): COc1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1
InChIKey: WVWLYDAMWNWZNC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.36, ALogP 3.68, HBA 6, HBD 0, PSA 62.06, QED 0.56
Compound (SMILES): CCCCC1(Cc2ccccc2[N+](=O)[O-])C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: CINIOTHJRRSEFQ-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. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.5, ALogP 5.31, HBA 4, HBD 0, PSA 83.76, QED 0.27
Compound (SMILES): CCc1cccc2c(C(=O)CN3C(=O)NC(C)(c4cccc5ccccc45)C3=O)c[nH]c12
InChIKey: IREKFJBRJWDREZ-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 425.49, ALogP 4.53, HBA 3, HBD 2, PSA 82.27, QED 0.36
Compound (SMILES): COc1cc(C2CC(=O)c3c([nH]c(C(=O)OC4CCCC4)c3C)C2)cc(OC)c1OC
InChIKey: NCJULDHFKQNZSP-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.5, ALogP 4.36, HBA 6, HBD 1, PSA 86.85, QED 0.69
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(c2ccncc2)C(C#N)=C(N)O3)cc1
InChIKey: NNAUQUULQPNDCY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.36, ALogP 2.7, HBA 6, HBD 2, PSA 109.84, QED 0.76
Compound (SMILES): CC(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-USCZNDJGSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)n2Cc2ccco2)cc1
InChIKey: KSULDAXQNKETOM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.58, ALogP 5.43, HBA 7, HBD 1, PSA 72.95, QED 0.27
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1
InChIKey: WYZYZLMUGRMLAG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.47, ALogP 4.26, HBA 5, HBD 2, PSA 118.41, QED 0.45
Compound (SMILES): CN(C)c1ccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: MEJJAMUVOAWDRQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.49, ALogP 3.11, HBA 6, HBD 1, PSA 53.52, QED 0.71
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(-n4cnnn4)c3)cc2)C1
InChIKey: PJNNYTISODUAQG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.5, ALogP 2.34, HBA 7, HBD 1, PSA 110.08, QED 0.67
Compound (SMILES): COc1ccc(-c2cn3c(n2)sc2cc(C(=O)Nc4ccc(F)cc4Cl)ccc23)cc1
InChIKey: JVXWRPKNVNPSET-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.91, ALogP 6.27, HBA 5, HBD 1, PSA 55.63, QED 0.35
Compound (SMILES): CCc1cc(-c2nnc(S)n2C(C)c2ccccc2)cs1
InChIKey: BJMKDVOMJJDNMD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.47, ALogP 4.47, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): c1ccc(SCc2nc3ccccc3s2)nc1
InChIKey: DWVNQWFCVZOJDG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 258.37, ALogP 3.98, HBA 4, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): O=C(CSc1ncccn1)n1c2c(c3ccccc31)CCCC2
InChIKey: ULNRQCPFBXJJQQ-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 323.42, ALogP 3.74, HBA 5, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): CCOc1ccc(Oc2cc(NC(=O)c3ccco3)cc([N+](=O)[O-])c2)cc1
InChIKey: AZPVKDJNCVXYRC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.35, ALogP 4.63, HBA 6, HBD 1, PSA 103.84, QED 0.48
Compound (SMILES): CCN(CC)CCCCn1c(-c2ccccc2)nc2c(NCc3ccccc3)nc(C)nc21
InChIKey: DELYDTGQYDFYNR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.61, ALogP 5.54, HBA 6, HBD 1, PSA 58.87, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cc(S(=O)(=O)NCc2ccccc2)ccc1F
InChIKey: NMVHPTDGLGVFEB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.87, ALogP 5.23, HBA 3, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2CC(C)C)c1
InChIKey: LQUAGBSCHVJCFG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.53, ALogP 2.92, HBA 6, HBD 1, PSA 68.09, QED 0.76
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: MUJLWMZMCFRGGJ-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. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 433.51, ALogP 2.94, HBA 8, HBD 0, PSA 102.6, QED 0.55
Compound (SMILES): Cc1cc(C(=O)C(=O)NC(C)C)c(C)n1-c1ccc([N+](=O)[O-])cc1
InChIKey: IFEKUTVVWQWEFD-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 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 329.36, ALogP 2.71, HBA 5, HBD 1, PSA 94.24, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)C(c3ccccc3)C2)c1
InChIKey: SGUZUMWSJWYABV-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 393.49, ALogP 2.17, HBA 5, HBD 1, PSA 95.91, QED 0.84
Compound (SMILES): O=C(/C=C/N1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: WSQHPTREFAGYOE-ZHACJKMWSA-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 293.37, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIKey: DISQTNOHCGWIBI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 496.63, ALogP 3.15, HBA 5, HBD 2, PSA 94.74, QED 0.52
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCC(c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)CC1
InChIKey: FWIMGCPNVJGLRK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.92, ALogP 4.18, HBA 7, HBD 2, PSA 109.06, QED 0.45
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCCC2)cc1
InChIKey: HSKHKLXLFDFHLS-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 341.37, ALogP 3.21, HBA 5, HBD 1, PSA 84.71, QED 0.64
Compound (SMILES): N#CCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.O=C(O)C(=O)O
InChIKey: XSCJDBFSNGAUKC-UHFFFAOYSA-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 351.43, ALogP 1.07, HBA 6, HBD 0, PSA 82.87, QED 0.81
Compound (SMILES): Cc1cc2c(=O)n(C)c(SCC(=O)c3cc4ccccc4o3)nc2s1
InChIKey: WZQXODBLOYTWEH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.46, ALogP 4.02, HBA 7, HBD 0, PSA 65.1, QED 0.31
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2cnccn12
InChIKey: MZJCFGXWKMRTSL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 4.28, HBA 6, HBD 1, PSA 54.69, QED 0.57
Compound (SMILES): COc1ccc(N=Nc2ccc3ccccc3c2)c(O)c1
InChIKey: SSZAIJWRZRKITC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.31, ALogP 4.97, HBA 4, HBD 1, PSA 54.18, QED 0.69
Compound (SMILES): Cc1ccc(C)c(NC(=S)c2nc3ccccc3s2)c1
InChIKey: GDMIAWUYHCVBAV-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 298.44, ALogP 4.7, HBA 3, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1OC
InChIKey: RJJZXEAQEMTTKE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.46, ALogP 4.04, HBA 6, HBD 1, PSA 90.66, QED 0.64
Compound (SMILES): O=C(Oc1cccc2ccccc12)c1cc(Cl)nc2ccccc12
InChIKey: RRAHOMCNDALWFM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.77, ALogP 5.26, HBA 3, HBD 0, PSA 39.19, QED 0.29
Compound (SMILES): C=CCS(=O)(=O)c1nc2ccccc2s1
InChIKey: LLETVIRFTRIQGN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 239.32, ALogP 2.26, HBA 4, HBD 0, PSA 47.03, QED 0.77
Compound (SMILES): O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1O
InChIKey: NWYOXTXLCOKUMR-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 247.64, ALogP 2.48, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)NCC2CCCO2)cc1
InChIKey: DHEPPVNJDMMDEU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.39, ALogP 3, HBA 3, HBD 1, PSA 43.26, QED 0.94
Compound (SMILES): CSc1nncc(-c2ccc(F)c(F)c2)n1
InChIKey: AZHGDHGEYCLYPN-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 239.25, ALogP 2.54, HBA 4, HBD 0, PSA 38.67, QED 0.75
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC
InChIKey: AMDHZXXQDIWVNQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.54, ALogP 3.97, HBA 7, HBD 1, PSA 99.22, QED 0.53
Compound (SMILES): CCc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1
InChIKey: WCKZVQZZIBAUBG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.38, ALogP 4.3, HBA 2, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: BLFQGGGGFNSJKA-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC(=O)Cc1cc(O)c2ccccc2c1OC(=O)c1ccccc1
InChIKey: MHTABERAOBBWMB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.34, ALogP 3.9, HBA 4, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: HLJXDBHZGPKDEP-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 363.42, ALogP 2.67, HBA 7, HBD 1, PSA 98.25, QED 0.7
Compound (SMILES): Cl.c1ccc(CNc2nc3ccccc3n2CCN2CCOCC2)nc1
InChIKey: MDGAAPQWALCGLZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.43, ALogP 2.38, HBA 6, HBD 1, PSA 55.21, QED 0.75
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(C)cc(C)c2C#N)s1
InChIKey: VCVNLIPQNMPZMI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.44, ALogP 2.71, HBA 7, HBD 1, PSA 91.56, QED 0.85
Compound (SMILES): CCc1ccc(Nc2nnc(SCC(=O)Nc3sccc3C(N)=O)s2)cc1
InChIKey: DHHGYSLGUFSAQY-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 419.56, ALogP 3.74, HBA 8, HBD 3, PSA 110, QED 0.48
Compound (SMILES): CCC(=O)N1CCc2cc(CNS(=O)(=O)c3ccc(C(C)C)cc3)ccc21
InChIKey: DHIDLJQHGCWMGH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.52, ALogP 3.59, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1P(=O)(O)/C(=C1\N(C)c3ccccc3C1(C)C)C=N2
InChIKey: FUFPPTPUGNRTDK-VZCXRCSSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.44, ALogP 4.43, HBA 5, HBD 1, PSA 70.72, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIKey: KZKFCJNJLKFPFS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.95, ALogP 4.42, HBA 7, HBD 1, PSA 90.29, QED 0.24
Compound (SMILES): CCc1cc2cc(C)ccc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: APSSFIJWPBHHMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.54, ALogP 3.78, HBA 5, HBD 0, PSA 66.65, QED 0.58
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCCn1ccnc1
InChIKey: VWNVIJBBANKZES-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 484.61, ALogP 5.99, HBA 6, HBD 1, PSA 64.42, QED 0.29
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccco1)N1CCN(Cc2cccnc2)CC1
InChIKey: BMTSUORWDIFFMH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 271.32, ALogP 1.63, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): CCn1c(SCC(=O)NCCOC)nc2sc(C)c(C)c2c1=O
InChIKey: PZLJWOQVNIKMNB-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.49, ALogP 1.95, HBA 7, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)cc1
InChIKey: XDBDWZVSRAQISU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.48, ALogP 3.02, HBA 6, HBD 1, PSA 98.08, QED 0.67
Compound (SMILES): c1ccc(Nc2cc(Nc3ccccc3)[nH]n2)cc1
InChIKey: LINHOSSSJLYLGM-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 250.31, ALogP 3.9, HBA 3, HBD 3, PSA 52.74, QED 0.66
Compound (SMILES): Sc1nnc(-c2ccccc2)n1C1C=CCCC1
InChIKey: WDCRBLLHFAUTAO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.36, ALogP 3.52, HBA 4, HBD 1, PSA 30.71, QED 0.66
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cnc(C)cn3)ccc2N2CCCC2)cc1
InChIKey: WNUITZNHPTZKFS-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 467.55, ALogP 3.45, HBA 7, HBD 2, PSA 113.52, QED 0.55
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccccc4)C[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314
InChIKey: PSPANKCQVWSVHM-PVVDWXEZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 504.63, ALogP 5.09, HBA 5, HBD 2, PSA 57.86, QED 0.41
Compound (SMILES): CN(C)CCNC(=O)c1cc2sc3ccccc3c2s1.Cl
InChIKey: QQQZBWNLPVDHGP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.44, ALogP 3.41, HBA 4, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CCCCC1(C)Cc2ccccc2C(S)=N1
InChIKey: ZYPWORFMWGRPSP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 233.38, ALogP 3.87, HBA 1, HBD 1, PSA 12.36, QED 0.76
Compound (SMILES): Cc1ccc(N(CC(=O)N2CCN(C3CCCCC3)CC2)S(=O)(=O)c2cccnc2)cc1
InChIKey: DZGOQWQTHHWXQW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.61, ALogP 3.06, HBA 5, HBD 0, PSA 73.82, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)N2CCc3ccccc3C2)c1
InChIKey: CNZWHOVDWFGBOU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.34, ALogP 3.29, HBA 2, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl
InChIKey: VUWOYHRBVFHJJE-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 401.32, ALogP 4.78, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): COc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](O)CN2C)c1.Cl
InChIKey: OUKRSTJUAQEATQ-GZJHNZOKSA-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 355.48, ALogP 3.31, HBA 4, HBD 1, PSA 41.93, QED 0.79
Compound (SMILES): SC1=NC2(CCCCC2)Cc2ccccc21
InChIKey: QYYVLDGAEAKTDX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 231.36, ALogP 3.62, HBA 1, HBD 1, PSA 12.36, QED 0.65
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1noc2c1CCCCC2
InChIKey: BRSHXJZQSXYQQI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.89, ALogP 4.71, HBA 5, HBD 1, PSA 72.95, QED 0.65
Compound (SMILES): Cc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)s1
InChIKey: YQQZIGBBAGVTHM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.43, ALogP 3.2, HBA 5, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc(C(C)=O)c1C
InChIKey: FXGGPVNDDMHFBV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.51, ALogP 3.61, HBA 10, HBD 1, PSA 124.28, QED 0.31
Compound (SMILES): Cc1cccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(O)nc12
InChIKey: ZGNBDMMCYCGUHD-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 482.58, ALogP 4.47, HBA 7, HBD 1, PSA 88.96, QED 0.44
Compound (SMILES): COc1ccccc1Oc1ccc(S(=O)(=O)Nc2cccnc2)cc1
InChIKey: YPBLFFVWZZGYBR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.4, ALogP 3.68, HBA 5, HBD 1, PSA 77.52, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1C2CCC3C(CCC21)C3(Cl)Cl
InChIKey: MUZUZXBNNZQLPH-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 358.7, ALogP 5.13, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): COc1ccc(Oc2ncc3nc(C)c(=O)n(Cc4cccs4)c3n2)cc1
InChIKey: PERALTUOAUXGIB-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.43, ALogP 3.41, HBA 8, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)Cc4c[nH]c5ccccc45)c3nc2c1
InChIKey: RULKJOIVCPGCMR-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 371.4, ALogP 3.54, HBA 6, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): CC(C)(C)C(=O)OCCNc1nc(-c2ccccc2)nc2ccccc12
InChIKey: YLILNUSTSFYDJM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified Non-mutant Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 349.43, ALogP 4.3, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): COc1ccc(CN=C(S)Nc2cccc(C)c2C)cc1
InChIKey: HWZDGASMLUDYNY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.43, ALogP 4.21, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)c(C)o1
InChIKey: AVMKSJCYSAHBPQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.25, ALogP 3.06, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: DOIYDADRICFCFL-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 442.6, ALogP 4.87, HBA 5, HBD 1, PSA 60.03, QED 0.62
Compound (SMILES): O=C(COc1ccccc1)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIKey: FFJXNBUWSZVOJO-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 331.35, ALogP 2.49, HBA 5, HBD 2, PSA 93.5, QED 0.5
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2cnccn2)cc1
InChIKey: DHVJHVZEMKOIIF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.33, ALogP 2.69, HBA 5, HBD 1, PSA 81.18, QED 0.65
Compound (SMILES): C=CCSc1nnc(NC(=O)CSc2nc(O)cc(CCC)n2)s1
InChIKey: YTNVDMKFJCCYJC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.52, ALogP 3, HBA 9, HBD 2, PSA 100.89, QED 0.29
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: DDLBKBMVMRXEPM-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 438.36, ALogP 2.97, HBA 6, HBD 1, PSA 105.92, QED 0.34
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)NCc1ccc2c(c1)OCO2
InChIKey: CZJAIMJFUTZPQP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.45, ALogP 2.32, HBA 9, HBD 1, PSA 103.53, QED 0.47
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: MJTMHDVNFZKGED-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.18, ALogP 3.99, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccccc4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: FOFZSBYICLUIEN-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PUBCHEM_BIOASSAY: Counterscreen Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Vasopressin Receptor Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1489, 1491, 1464, 1493, 1492, 1461 ]
Measurement: Potency = 138572.5 nM (pChEMBL 3.859999895095825)
Descriptors: MW 431.5, ALogP 5.8, HBA 5, HBD 1, PSA 60.13, QED 0.39
Compound (SMILES): Cc1ccc(C)c(NC(S)=NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1
InChIKey: SSAZWUSSMIDYKX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.82, ALogP 5.06, HBA 2, HBD 3, PSA 53.49, QED 0.26