lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccn1
InChIKey: JAWHZFVXFNJXIK-BQYQJAHWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.26, ALogP 2.64, HBA 4, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): CCCC(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1
InChIKey: IRQVBIRRLBCVGC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.33, ALogP 3.39, HBA 4, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): CCOC(=O)c1c(N2C(=O)C=CC2=O)sc(C)c1C
InChIKey: IDOMJIOORUVCPK-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 279.32, ALogP 1.97, HBA 5, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): O=C(O)c1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1
InChIKey: NKGXTAPQUUOJCZ-UXBLZVDNSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 291.31, ALogP 3.81, HBA 3, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc4c(c2)OCO4)CSC3)c(C)c1
InChIKey: MYZABUGXEZLSKN-YVMONPNESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.51, ALogP 4.62, HBA 6, HBD 1, PSA 65.38, QED 0.63
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2ccccc2OC)c1
InChIKey: HYVJMYTWTCPJCY-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 373.36, ALogP 2.29, HBA 7, HBD 1, PSA 100.16, QED 0.74
Compound (SMILES): O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1
InChIKey: GVTZMKNKMGOFHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.2, ALogP 3.2, HBA 4, HBD 2, PSA 84.27, QED 0.47
Compound (SMILES): Cc1cnc(SCCc2ccncc2)nc1C.Cl
InChIKey: NPKPBTRZIKWFOP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.35, ALogP 2.82, HBA 4, HBD 0, PSA 38.67, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC(C)=O)c3ccccc23)cc1[N+](=O)[O-]
InChIKey: ODWYCSNXCTXGLE-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 = 11594 nM (pChEMBL 4.940000057220459)
Descriptors: MW 458.45, ALogP 3.42, HBA 8, HBD 0, PSA 133.12, QED 0.24
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIKey: SBKJWGWXFWYUEX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 453.54, ALogP 2.4, HBA 6, HBD 0, PSA 71.55, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc2c(c(CSc3nnnn3-c3ccc(O)cc3)c1)OCOC2
InChIKey: RIIFYGITVCPOFQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.38, ALogP 2.43, HBA 10, HBD 1, PSA 125.43, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)c2cc3sccc3n2Cc2ccc(F)cc2)cc1OC
InChIKey: AEKGQMQAJSKLIX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.47, ALogP 5.16, HBA 5, HBD 1, PSA 52.49, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIKey: QZEAWSURVMIONQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.97, ALogP 3.28, HBA 5, HBD 1, PSA 82.71, QED 0.72
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WQNVBEYGWAEVOI-ARROIKNCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 663.67, ALogP 5.84, HBA 6, HBD 0, PSA 81.08, QED 0.17
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccccc1O
InChIKey: IEZXLCALFMZFLW-GXDHUFHOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.36, ALogP 0.79, HBA 6, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): CC(C)OC(=O)c1c2c(n3ccccc13)C(=O)c1ccccc1C2=O
InChIKey: HQMXVEISGVMDCV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.34, ALogP 3.28, HBA 5, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)n(C)c2ccc(O)cc12
InChIKey: VRXSFHGDPQHWSQ-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 295.34, ALogP 3.73, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): CCC(=O)Nc1nc2ccccc2n1Cc1ccc(C)cc1
InChIKey: DTVLSTHCUGZBPQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.37, ALogP 3.74, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)o1
InChIKey: JGFBHBHXLJQMOK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.3, ALogP 3.91, HBA 4, HBD 1, PSA 75.84, QED 0.78
Compound (SMILES): COc1ccc(OCC(=O)NC(=S)N2CCCc3ccccc32)cc1
InChIKey: NMDRMGKJEOHSGJ-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 356.45, ALogP 2.93, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3oc(C)nc3c2)cc1
InChIKey: RLHFMUXHJRSKBN-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 281.31, ALogP 4.09, HBA 3, HBD 2, PSA 67.16, QED 0.74
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)c3ccc(C#N)cc3)nc2c1
InChIKey: DSMKNTXHXCZVJK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 115.71, QED 0.31
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NCCc1ccc(O)c(O)c1
InChIKey: BGJFCMRHUGYLKP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 314.34, ALogP 1.19, HBA 4, HBD 4, PSA 98.66, QED 0.6
Compound (SMILES): COc1cc2nc(O)c(C(=O)NCCCN3CCCCC3)c(O)c2cc1OC.Cl
InChIKey: XKOWIJCMQWQRQY-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 389.45, ALogP 2.27, HBA 7, HBD 3, PSA 104.15, QED 0.62
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc(OC)c1OC
InChIKey: TWSVURCWPHWPRC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.36, ALogP 2.64, HBA 7, HBD 2, PSA 106.96, QED 0.87
Compound (SMILES): Cc1cc(C)c2c(CC(=O)N(Cc3ccc(Cl)cc3)Cc3ccco3)coc2c1
InChIKey: XPTHYMOUYMQARU-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 407.9, ALogP 6.07, HBA 3, HBD 0, PSA 46.59, QED 0.39
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N1CCCCCC1
InChIKey: MDSQYPIECGFRON-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 296.21, ALogP 3.39, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): O=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br)N1CCCc2ccccc21
InChIKey: LWQLDLBVTYCLQT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 491.27, ALogP 5.36, HBA 5, HBD 0, PSA 63.64, QED 0.38
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: RKANUJXSWRLJQI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.49, ALogP 6.01, HBA 4, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1
InChIKey: XMLGMSTVZJHLPN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.56, ALogP 4.53, HBA 6, HBD 1, PSA 92.26, QED 0.55
Compound (SMILES): CCc1ccccc1N=C(S)N=Nc1c(O)n(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: LSZJWKJIZILMBQ-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 487.61, ALogP 4.17, HBA 7, HBD 2, PSA 108.85, QED 0.24
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C1
InChIKey: XSUNHXBHUIAZQE-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 397.53, ALogP 4.28, HBA 5, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): Cc1cc(OCc2cc(C(=O)N(C)C3CCOCC3)no2)cc(C)c1Cl
InChIKey: YWBGPRALJAFURV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.86, ALogP 3.77, HBA 5, HBD 0, PSA 64.8, QED 0.79
Compound (SMILES): CCOc1ccc(C2CC(=C3C(=O)N(C)C(=O)N(C)C3=O)NN2)cc1
InChIKey: OIPDFWPZUVUUIB-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 344.37, ALogP 0.93, HBA 6, HBD 2, PSA 90.98, QED 0.63
Compound (SMILES): Nc1cccc2c([As](=O)(O)O)cccc12
InChIKey: PQATWXVDRZZHBC-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 267.12
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C3CCCCC3)n2N)c1C
InChIKey: JTJVLXXFQFBCFE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.5, ALogP 3.16, HBA 7, HBD 2, PSA 106.66, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc(Br)ccc1F)N(C(=O)CCl)CC2
InChIKey: NWOYVUWTTVJPLW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.71, ALogP 4.32, HBA 3, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): O=C(O)c1sccc1SCc1ccc(Cl)c(Cl)c1
InChIKey: UCHDVTOVFHVWOS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of RPTPgamma expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 319.23, ALogP 5.05, HBA 3, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): O=C(c1ccccc1)[C@H](Nc1ccc2ccccc2c1)c1ccccc1
InChIKey: RPFSNQSNYFOHOP-HSZRJFAPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.42, ALogP 5.88, HBA 2, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): O=c1oc(-c2ccccc2F)nc2c1cnn2-c1ccccc1
InChIKey: HVVVJLIBHSKMRP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.28, ALogP 3.18, HBA 5, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): COc1ccc(Cc2nnc(-c3cccc(C)c3)o2)cc1OC
InChIKey: BKFXLASKWVGOSF-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 310.35, ALogP 3.65, HBA 5, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIKey: QWOUEUGDFSZJLR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.47, ALogP 2.64, HBA 7, HBD 2, PSA 105.14, QED 0.4
Compound (SMILES): O=S(=O)(Cc1cc(Sc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1
InChIKey: RXERMXCCZZQERE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.54, ALogP 5.27, HBA 5, HBD 0, PSA 59.92, QED 0.4
Compound (SMILES): CS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)N=C2S1
InChIKey: MMLUXKCFAFORGA-SSXADKOLSA-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 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 444.45, ALogP 2.12, HBA 9, HBD 1, PSA 142.46, QED 0.43
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NC3CCCC3)sc2n1
InChIKey: MRRXIEJCKOBELW-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 289.4, ALogP 3.17, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)c1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: DHURWWPGSYVLLE-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 445.33, ALogP 5.68, HBA 5, HBD 0, PSA 73.06, QED 0.4
Compound (SMILES): CCCOc1cccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)c1
InChIKey: TXNXNIRBMXLVCB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.48, ALogP 4.91, HBA 5, HBD 2, PSA 91.59, QED 0.44
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(-c2ccccc2)o1
InChIKey: IGVPVTJRTRLHHO-JLHYYAGUSA-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 267.28, ALogP 3.42, HBA 4, HBD 0, PSA 63.23, QED 0.48
Compound (SMILES): COc1cc(C(C[N+](=O)[O-])c2c(C)[nH]c3ccccc23)ccc1O
InChIKey: KNVNPGBHPGAQDY-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 326.35, ALogP 3.6, HBA 4, HBD 2, PSA 88.39, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N2CCCC(C(=O)c3ccc(Oc4ccccc4)cc3)C2)[nH]n1
InChIKey: IKBRDQWGXWXGCB-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.46, ALogP 4.25, HBA 4, HBD 1, PSA 75.29, QED 0.66
Compound (SMILES): CCOC(=O)C1CCCN(c2c(C(=O)c3ccccc3)cnc3ccc(OC)cc23)C1
InChIKey: RPXDUOBDXQGUDN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for antagonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify TAAR1 Agonists. (Class of assay: confirmatory) 
Measurement: EC50 = 11584 nM (pChEMBL 4.940000057220459)
Descriptors: MW 418.49, ALogP 4.25, HBA 6, HBD 0, PSA 68.73, QED 0.44
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1
InChIKey: YKUHIMLLSZRAJY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.43, ALogP 3.33, HBA 4, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): Cc1ccc2ncccc2c1NS(=O)(=O)c1ccccc1
InChIKey: HMPDBPCWFICJMU-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 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=C(NN=C(S)Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIKey: MLQFVHZYYRCHHQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 373.79, ALogP 4.4, HBA 2, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): O=C(Oc1ccccc1/C=C\C(=O)c1cc2ccccc2o1)c1ccccc1
InChIKey: CLDRRCVYIHWHOC-PFONDFGASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.39, ALogP 5.55, HBA 4, HBD 0, PSA 56.51, QED 0.2
Compound (SMILES): COc1cccc(-c2nc(-c3ccc(NC(=O)Cc4ccccc4OC)cc3)no2)c1
InChIKey: FCERKWLJIGNRPV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 415.45, ALogP 4.6, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): c1ccc(CCSc2nccn2-c2ccccc2)cc1
InChIKey: VARJAHYAMWUYFI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.4, ALogP 4.21, HBA 3, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): Cc1ccc(-c2csc(N(CC3CCCO3)C(=O)c3ccco3)n2)cc1
InChIKey: CDBYZAGEHJNVJG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.46, ALogP 4.54, HBA 5, HBD 0, PSA 55.57, QED 0.66
Compound (SMILES): Cc1ccc(C)c(N2CN(CCC3=CCCCC3)CN=C2S)c1
InChIKey: HHMQCIUDGARMHE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.51, ALogP 4.52, HBA 3, HBD 1, PSA 18.84, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)C(c1ccccc1)C1CCCC1
InChIKey: QCDPHZJTCRGRKL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.38, ALogP 4.6, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C1NC(=O)C(=CN2CCc3ccccc32)C(=O)N1
InChIKey: BTMCHPRKOLLIOZ-UHFFFAOYSA-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 257.25, ALogP 0.3, HBA 4, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): Cc1ccc(C)c(/C=C/C(=O)c2ccccc(=O)c2O)c1
InChIKey: YWWNMMGRLPHMPZ-MDZDMXLPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.32, ALogP 3.27, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N12)NCc1ccco1
InChIKey: AITKNYOXEOBMCN-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 491.53, ALogP 2.59, HBA 8, HBD 2, PSA 129.51, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIKey: FQVXJUPZAGDTDC-MKXGPGLRSA-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 438.85, ALogP 2.83, HBA 5, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C3CC3)c2n1
InChIKey: SSVQWDNWWIATBQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.8, ALogP 2.91, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): CCn1c(=O)cc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21
InChIKey: SECJZZDRHZZTJV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.47, ALogP 3.77, HBA 5, HBD 0, PSA 54.78, QED 0.58
Compound (SMILES): Oc1cc(C(F)(F)F)c2sc(N3CCCCC3)nc2n1
InChIKey: YVIKLLRQCASHSG-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 303.31, ALogP 3.41, HBA 5, HBD 1, PSA 49.25, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccco1
InChIKey: HIFAOLBVHZADKB-LFIBNONCSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.37, ALogP 3.42, HBA 5, HBD 2, PSA 89.8, QED 0.67
Compound (SMILES): CCCCOc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: PSNMQPNVMDRBPF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.32, ALogP 4.18, HBA 5, HBD 0, PSA 61.29, QED 0.64
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccs1
InChIKey: LDPWBZHHZYNLBW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.43, ALogP 3.66, HBA 9, HBD 0, PSA 108.36, QED 0.2
Compound (SMILES): COc1ccc(-n2c(COc3ccccc3)nnc2SCc2ccc(C#N)cc2)cc1
InChIKey: DYUMSXACKSDWFC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.52, ALogP 5.02, HBA 7, HBD 0, PSA 72.96, QED 0.37
Compound (SMILES): Clc1ccc(C2[C@H]3CN(CC4CCCCC4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cn1
InChIKey: HXDJBGPUNBJASD-JXWYJPGRSA-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 484.09, ALogP 7.2, HBA 3, HBD 0, PSA 29.02, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cccnc1
InChIKey: LSRYUCJIXRVZSJ-GQCTYLIASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.69, ALogP 3.54, HBA 4, HBD 0, PSA 73.1, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(c2ccccc2)C1
InChIKey: MVZPGQMXAAHSIF-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 335.23, ALogP 5.01, HBA 1, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Nc1nnc(SCc2nc(O)c3c(-c4ccccc4)csc3n2)s1
InChIKey: GTCVVJLHMBTZRI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.49, ALogP 3.79, HBA 9, HBD 2, PSA 97.81, QED 0.53
Compound (SMILES): CCCn1c(SCC(=O)C(C)(C)C)nc2ccccc21.Cl
InChIKey: WPMBIJBBDRGHLA-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 290.43, ALogP 4.15, HBA 4, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): COCn1c(-c2cccc(Br)c2)nc2ccccc21
InChIKey: MXJLRKCWOVEZNV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.19, ALogP 4.07, HBA 3, HBD 0, PSA 27.05, QED 0.73
Compound (SMILES): CCOc1cc(-c2nc(-c3cc([N+](=O)[O-])ccc3C)c(-c3ccccc3)[nH]2)ccc1O
InChIKey: RLWKQEMNTBXNDI-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 415.45, ALogP 5.73, HBA 5, HBD 2, PSA 101.28, QED 0.31
Compound (SMILES): CC1CCCC(NCC(O)COC(c2ccc(F)cc2)c2ccc(F)cc2)C1C
InChIKey: ZRHSCMXFOILLCB-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 403.51, ALogP 4.85, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1
InChIKey: XKEFORKYRPFTOU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 390.4, ALogP 4.47, HBA 6, HBD 2, PSA 93.82, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(OC)cc2)cc1
InChIKey: WLWJHIRCLOJQPD-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 477.59, ALogP 4.33, HBA 8, HBD 1, PSA 83.2, QED 0.34
Compound (SMILES): COc1cccc(N2CCN(C(=O)CCSCc3ccccc3F)CC2)c1
InChIKey: PKGQBEBFIFMQAN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 388.51, ALogP 3.81, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): Cc1c(Nc2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: UZYRGDPOIIWPQF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 491.6, ALogP 4.5, HBA 8, HBD 1, PSA 71.22, QED 0.39
Compound (SMILES): O=C(NNC(=O)c1cc2ccccc2cc1O)c1cccs1
InChIKey: ZYNIKKLYDOCGDO-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 312.35, ALogP 2.68, HBA 4, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): Cl.Nc1ccc2[nH]c(CCCC(=O)O)nc2c1
InChIKey: AAWIMEARVIVJPT-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 219.24, ALogP 1.55, HBA 3, HBD 3, PSA 92, QED 0.68
Compound (SMILES): CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIKey: KIIVFWSIMRWBKW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.59, ALogP 4.22, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): Cc1cc(/C=C\c2ccccc2)nc2ccccc12
InChIKey: MPMZSHBASKBPKF-QXMHVHEDSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 245.32, ALogP 4.71, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): COc1ccc(/C=C2\SC(N3CCc4ccccc4C3)=NC2=O)cc1
InChIKey: OPGZNFXYCJZVTR-PDGQHHTCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.44, ALogP 3.72, HBA 4, HBD 0, PSA 41.9, QED 0.77
Compound (SMILES): CCc1ccc(CNC(=O)C2CCCN(c3nnc(C)c4c(C)n(-c5ccc(OC)cc5)nc34)C2)cc1
InChIKey: QLYTYCIVPKHQRB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 498.63, ALogP 4.54, HBA 7, HBD 1, PSA 85.17, QED 0.4