lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)c1ccco1
InChIKey: FGUSBXJCUKGJCC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 6272 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.72, ALogP 3.91, HBA 3, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cccc(C)c2C)c1N
InChIKey: IFEKQUXAGGJSNS-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 392.46, ALogP 2.93, HBA 6, HBD 3, PSA 114.93, QED 0.6
Compound (SMILES): N=C(NC(=O)c1ccc(F)cc1)Nc1nc2ccccc2o1
InChIKey: LNDDBTUAMXKZQK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.28, ALogP 2.74, HBA 4, HBD 3, PSA 91.01, QED 0.5
Compound (SMILES): C=CCSc1nnc2nc3c(c(O)n12)C1(CCCC1)Cc1ccccc1-3
InChIKey: VPXKJXAXPXTMDV-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 364.47, ALogP 4.14, HBA 6, HBD 1, PSA 63.31, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccccc3Cl)CC2)cc1)N1CCOCC1
InChIKey: HFTBUYNKBZOJMS-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 496.03, ALogP 1.92, HBA 7, HBD 1, PSA 82.55, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3)C2)cc1
InChIKey: XHCWDZOTIDMTMC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 494.57, ALogP 3.38, HBA 6, HBD 2, PSA 117.7, QED 0.52
Compound (SMILES): Cc1cc(N2CCCCC2)ccc1C=C1C(=O)N(C)C(=S)N(C)C1=O
InChIKey: GEGWCTDDFLTKFD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.48, ALogP 2.58, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): Cc1nnc(SCc2ccccc2)nc1/C=C/NOCc1ccc(Cl)cc1Cl
InChIKey: DWXRQMRAQORODI-MDZDMXLPSA-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 433.36, ALogP 5.47, HBA 6, HBD 1, PSA 59.93, QED 0.29
Compound (SMILES): CC1(C)CC2=NC3=C(C(=O)c4ccccc43)C(c3ccc(Cl)cc3)C2=C(O)C1
InChIKey: IIBJLMRIIFWZGD-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 389.88, ALogP 6.12, HBA 3, HBD 1, PSA 49.66, QED 0.64
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)c1
InChIKey: ZWDPJQHAWDWGMB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 458.52, ALogP 3.66, HBA 8, HBD 1, PSA 93.88, QED 0.47
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc([N+](=O)[O-])c1O
InChIKey: JBXKPQCXTUQRHA-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 389.37, ALogP 2.35, HBA 8, HBD 5, PSA 170.42, QED 0.32
Compound (SMILES): S=C1SCN(CCN2CCOCC2)CN1Cc1ccccc1
InChIKey: JTONJFUVEFZKSP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.51, ALogP 2.07, HBA 5, HBD 0, PSA 18.95, QED 0.76
Compound (SMILES): COc1cccc(C(=O)NC2=NCCS2)c1
InChIKey: PJFRVUICGRPQMZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.3, ALogP 1.53, HBA 4, HBD 1, PSA 50.69, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc2nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3c(O)c2c1
InChIKey: PBNVLYWYPMIGTP-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 330.21, ALogP 2.82, HBA 8, HBD 1, PSA 162.54, QED 0.43
Compound (SMILES): COc1ccc(C(CC(=O)c2ccc(C)cc2)C(C#N)C#N)cc1OC
InChIKey: NXYJRFHKWDBBNI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 348.4, ALogP 4.03, HBA 5, HBD 0, PSA 83.11, QED 0.71
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc(OC(F)F)c1
InChIKey: LYGSWDJEWCUYJU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.13, ALogP 4.85, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1ccc(O)c(-c2cc(-c3ccccc3F)[nH]n2)c1
InChIKey: LJNZETUEEBQTFK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.29, ALogP 3.9, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: YBNNAJYDTXTSBX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)c2onc3c2CCCC3)c1C
InChIKey: UKEYMTQWULUOOS-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.33, ALogP 3.42, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: JFJFGMBXYHJFBJ-SFHVURJKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2, HBA 5, HBD 0, PSA 62.22, QED 0.85
Compound (SMILES): O=C(c1ccccc1)C(Sc1nc[nH]n1)c1ccccc1
InChIKey: QYSLYQQIXGIZCS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.37, ALogP 3.52, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)ccc1O
InChIKey: HBRNOSWZLULCKS-NTUHNPAUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.95, ALogP 5.4, HBA 6, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1C
InChIKey: ZRUZNXPVKAJDBM-FWPHUCDGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.35, ALogP 3.12, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)c(Cl)c1
InChIKey: ZNQLOLYYOWTNDM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.78, ALogP 3.28, HBA 5, HBD 1, PSA 69.85, QED 0.69
Compound (SMILES): COC(=O)Cn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BCWYUYNEIBXTKY-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.52, ALogP 1.06, HBA 9, HBD 0, PSA 91.36, QED 0.53
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Br)o1
InChIKey: WZVBUOWIVJEJSB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.33, ALogP 3.82, HBA 4, HBD 2, PSA 88.41, QED 0.57
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: DBGICQIDMMUZNS-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 300.75, ALogP 3.17, HBA 4, HBD 0, PSA 44.12, QED 0.75
Compound (SMILES): COCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: GIUQCUASWMZPDG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.94, ALogP 1.06, HBA 9, HBD 0, PSA 77.53, QED 0.56
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCOC)c(=O)c3c2)cc1
InChIKey: HSCSKNFTHBJHSV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.5, ALogP 2.1, HBA 6, HBD 3, PSA 126.59, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccco1
InChIKey: IGBGUJLKLDHVJU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.43, ALogP 4.31, HBA 5, HBD 3, PSA 113.58, QED 0.41
Compound (SMILES): COc1cccc(Oc2cnc(N)nc2-c2ccc(OC)cc2O)c1
InChIKey: PYBOOANVVNTMPL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.35, ALogP 3.24, HBA 7, HBD 2, PSA 99.72, QED 0.74
Compound (SMILES): CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1C(=O)[O-])C1OC(CC)(C2CC[C@@](O)(CC)C(C)O2)CC1C.[Na+]
InChIKey: RDHDUYAKDYQPEW-NUEMYBSTSA-M
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 590.8, ALogP 5.84, HBA 7, HBD 4, PSA 133.52, QED 0.23
Compound (SMILES): CCC1(c2ccc(Cl)cc2)N=C(S)N(c2ccccc2)N1
InChIKey: KMUFVCVGOAAKNE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.85, ALogP 4.21, HBA 3, HBD 2, PSA 27.63, QED 0.83
Compound (SMILES): Cc1nc2c(C(=O)NCCC3=CCCCC3)cnn2c(O)c1Cl
InChIKey: FRGZLXDVWBJHRU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.81, ALogP 3.02, HBA 5, HBD 2, PSA 79.52, QED 0.84
Compound (SMILES): C#CCOC(=O)Nc1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1
InChIKey: GTBQDNPKLQYVCQ-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 351.19, ALogP 3.39, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccco3)o2)cc1
InChIKey: DAPFHKNFOZNRMW-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 272.33, ALogP 3.93, HBA 5, HBD 0, PSA 52.06, QED 0.67
Compound (SMILES): COc1ccc(CSCCN=C(S)Nc2ccccc2)cc1Cl
InChIKey: IIBGMLFTVJEWFU-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 20672 nM (pChEMBL 4.679999828338623)
Descriptors: MW 366.94, ALogP 4.98, HBA 3, HBD 2, PSA 33.62, QED 0.31
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: GFIUPDJLOXKAOU-ZOBZBXOOSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 672.65, ALogP 6.16, HBA 6, HBD 0, PSA 71.85, QED 0.22
Compound (SMILES): CCOc1ccccc1-c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: WTEDLIQOMIXNDI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.32, ALogP 1.03, HBA 6, HBD 1, PSA 81.91, QED 0.78
Compound (SMILES): Cc1ccc2c(C)nc(Nc3nc(O)cc(CSc4nnnn4-c4ccccc4)n3)nc2c1
InChIKey: JAIWPTBQSVSBST-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 457.52, ALogP 3.75, HBA 11, HBD 2, PSA 127.42, QED 0.36
Compound (SMILES): O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCc1ccc(F)cc1
InChIKey: IIMFQQNAZVPPPQ-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 363.39, ALogP 3.75, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCN1C/C(=C/c2cccs2)c2nc3ccccc3c(C(=O)O)c2C1
InChIKey: UZLYDACUZMAVMX-RAXLEYEMSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 350.44, ALogP 4.37, HBA 4, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Cc2nc(NCC3CCCO3)ncc21
InChIKey: BOGQFTXGRJEEDR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.39, ALogP 3.12, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): CCCNC(=O)c1ccc2c(O)c(O)c(-c3ccc(C)cc3)nc2c1
InChIKey: XXPMVUNCOJGLHG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.39, ALogP 3.76, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: LPDLLWDFVQRIQB-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 433.49, ALogP 3.77, HBA 9, HBD 0, PSA 84.06, QED 0.34
Compound (SMILES): Cc1noc2ncnc(Sc3c(Cl)cccc3Cl)c12
InChIKey: BDXPWYOTAXYWAU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.18, ALogP 4.38, HBA 5, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)c1
InChIKey: DDTMDGSPWGRSCW-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.53, ALogP 3.27, HBA 4, HBD 1, PSA 93.51, QED 0.82
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1O
InChIKey: ZBBWVSQYLJQTIB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.29, ALogP 3.71, HBA 5, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(Br)o1
InChIKey: ANUSERGRZUCQHP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.21, ALogP 4.03, HBA 5, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2
InChIKey: MNJNPLVXBISNSX-PBWFPOADSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.21, ALogP 3.78, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1cnc(-c2ccccn2)nc1O
InChIKey: MHWROIDLUXMKFP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 203.2, ALogP 1.25, HBA 5, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): Cc1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)o1
InChIKey: LFTCUIFQHWBJHX-GDNBJRDFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 342.33, ALogP 2.43, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(Cc4ccccc4)c3nc12
InChIKey: BBYOEVLEAANMRY-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 25906 nM (pChEMBL 4.590000152587891)
Descriptors: MW 441.54, ALogP 3.55, HBA 6, HBD 2, PSA 92.25, QED 0.47
Compound (SMILES): Cc1ccccc1-n1c(C)nnc1S
InChIKey: ONIPXWYCMCDLMP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 205.29, ALogP 2.17, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): C(=C/c1nc(-c2cccnc2)no1)\c1ccccc1
InChIKey: YBWXOJJHLJGREL-CMDGGOBGSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 249.27, ALogP 3.3, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cnn1-c1ccccc1
InChIKey: DLCOFINCOQCRGF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.53, ALogP 2.49, HBA 8, HBD 1, PSA 100.79, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)c2cncc(Br)c2)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: IXSJMTMWMIUFQH-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10436 nM (pChEMBL 4.980000019073486)
Descriptors: MW 450.29, ALogP 5.4, HBA 4, HBD 2, PSA 84.23, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(-c2cccs2)nc2onc(C)c12
InChIKey: XSUSZVZRZLIAQA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.33, ALogP 3.44, HBA 6, HBD 0, PSA 65.22, QED 0.69
Compound (SMILES): COCCn1nnnc1C(c1cc2cc(OC)ccc2nc1O)N1CCC(Cc2ccccc2)CC1
InChIKey: WLXSTSCTTFFADF-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 488.59, ALogP 3.63, HBA 9, HBD 1, PSA 98.42, QED 0.38
Compound (SMILES): c1ccc(-c2cc(-c3nnc4n3N=C(c3ccc5ccccc5c3)CS4)n[nH]2)cc1
InChIKey: BSOFDRLNOYQEHF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.49, ALogP 4.85, HBA 6, HBD 1, PSA 71.75, QED 0.46
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2ccc3ccccc3c2)c2ccccc12)NCc1ccco1
InChIKey: BRRIUKLKAYFJMM-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 483.59, ALogP 5.23, HBA 5, HBD 2, PSA 76.27, QED 0.28
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1c1ccc(OC)cc1
InChIKey: XHFCUFGTYIKBGY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 553.61, ALogP 6.3, HBA 8, HBD 0, PSA 95.28, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3cccc(C)c3)oc3ccccc23)n1
InChIKey: KYWPUANQGSPEFP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.95, ALogP 4.48, HBA 7, HBD 2, PSA 131.26, QED 0.37
Compound (SMILES): CS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1
InChIKey: OWIHSWHMZYMEMP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.89, ALogP 3.7, HBA 6, HBD 0, PSA 64.85, QED 0.63
Compound (SMILES): CC(=O)c1c(N)nc(-c2ccccc2)nc1S
InChIKey: MYASUYIITPVZLT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 245.31, ALogP 2.22, HBA 5, HBD 2, PSA 68.87, QED 0.48
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N/OCC[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)cc1
InChIKey: MOOVDEBOWSMQOM-KZJXFRDGSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 665.74, ALogP 5.06, HBA 12, HBD 0, PSA 137.41, QED 0.06
Compound (SMILES): COCCn1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2nc1O)C1CCCC1
InChIKey: RIZVYWAVIONQML-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.52, ALogP 2.54, HBA 10, HBD 1, PSA 107.65, QED 0.51
Compound (SMILES): Cn1c2ccccc2c2cc(C(=O)NNC(=O)CCl)sc21
InChIKey: SHWQDJGDSANPNM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.79, ALogP 2.39, HBA 4, HBD 2, PSA 63.13, QED 0.56
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])cc4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: WDPGNDHCHKUGLY-UHFFFAOYSA-K
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): CSc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2C)cc1
InChIKey: JUWXHHRBDALIPT-RVDMUPIBSA-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 314.45, ALogP 4.01, HBA 3, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1N=C(S)Nc1ccccc1
InChIKey: MKCQOXPXPBUMGV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.42, ALogP 4.37, HBA 3, HBD 3, PSA 66.48, QED 0.29
Compound (SMILES): Cc1cc(C)n(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CSC23)n1
InChIKey: WAKDDRMSVXHWSO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 480.6, ALogP 1.19, HBA 10, HBD 2, PSA 130.31, QED 0.44
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIKey: ANTLPNMMMXKAAJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.32, ALogP 4.38, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2sc3nc4c(c(-c5ccc(C)cc5)c3c2N)CCC4)cc1
InChIKey: BMHSYFNQCABGFS-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 456.57, ALogP 5.55, HBA 5, HBD 3, PSA 97.11, QED 0.37
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccccc1O
InChIKey: HKXSDCGZWDQGRK-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 396.43, ALogP 2.3, HBA 6, HBD 4, PSA 116.49, QED 0.4
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(-c3cccc(C)c3)nc2N1
InChIKey: HQSQFZUCRQFSSR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.42, ALogP 2.76, HBA 7, HBD 2, PSA 104.29, QED 0.71
Compound (SMILES): CC1(OC(=O)c2cccs2)C(=O)C=C2C=C3CCCN3C=C2C1=O
InChIKey: MBHJDYMOILDUEN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.39, ALogP 2.62, HBA 6, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): O=C(O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O
InChIKey: GJKZXPRRHXVZBO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.36, ALogP 2.66, HBA 4, HBD 1, PSA 72.19, QED 0.76
Compound (SMILES): Cc1cccc(CNc2cc(-c3ccccc3CN(C)C)ncn2)c1
InChIKey: GUFKBXRLTCSOIF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.45, ALogP 4.13, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): COc1cc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccc(C)c(C)c2)cc(OC)c1OC
InChIKey: MJMWFHNAVKHBBQ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.51, ALogP 4.49, HBA 8, HBD 1, PSA 108.21, QED 0.48
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: ZMYUHWNQSIRLEL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.47, ALogP 2.71, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1nnc(Nc2ccccc2F)s1
InChIKey: VRIWYIIXKDOZQR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 355.35, ALogP 3.9, HBA 7, HBD 2, PSA 88.25, QED 0.54
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(OC)nc32)c1
InChIKey: RLQWVYBVRNAQGS-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.33, ALogP 1.56, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): O=c1nc2n(c(O)c1C(c1ccc(O)cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2
InChIKey: GNMKEDNCLCILAB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.55, ALogP 2.09, HBA 11, HBD 3, PSA 130.47, QED 0.49
Compound (SMILES): Cc1cc(C(=O)COc2ncnc3sccc23)c(C)n1C1CC1
InChIKey: DSNYDFXMTMQVOB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.41, ALogP 3.71, HBA 6, HBD 0, PSA 57.01, QED 0.67
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1ccc(OC)cc1OC
InChIKey: GIDJQWDKVASQSK-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 390.39, ALogP 3.15, HBA 7, HBD 2, PSA 104.35, QED 0.7
Compound (SMILES): COC(=O)c1cccc(NC(=O)CSc2nc3cccnc3n2C)c1
InChIKey: LSBATUITNJQOCI-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 356.41, ALogP 2.49, HBA 7, HBD 1, PSA 86.11, QED 0.56
Compound (SMILES): N#C/C(=C1\C(=O)Nc2c(Cl)cc(Cl)cc21)c1nnc2n1CCCCC2
InChIKey: QCZLOPQPLXGPLC-SDNWHVSQSA-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 374.23, ALogP 3.7, HBA 5, HBD 1, PSA 83.6, QED 0.61
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)nc2SC)cc1
InChIKey: AFSQSKCVRDZWHO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.4, ALogP 4.27, HBA 4, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): COc1ccc(Nc2oc(-c3ccccc3)nc2C#N)cc1
InChIKey: CBFDROYKBKLBOC-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 291.31, ALogP 3.97, HBA 5, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): Cc1c(C(=O)Nc2ccncc2)sc2nc(-c3ccccc3)cn12
InChIKey: XVXIIXYUAZVULU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.4, ALogP 4.02, HBA 5, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): O=C(c1ccccc1Cl)N1N=C(c2ccc(Br)cc2)CC1c1nc2ccccc2[nH]1
InChIKey: PWLLIRDEAXSREI-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 479.77, ALogP 5.97, HBA 3, HBD 1, PSA 61.35, QED 0.39
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H]4O[C@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)[C@@H]3CC[C@@H]2C1=O
InChIKey: HBPOHOFEDQZIKD-SIGYRIJYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 590.67, ALogP 3.28, HBA 9, HBD 2, PSA 127.12, QED 0.27