lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3F)c(O)nc2cc1OC
InChIKey: DHGCREYINBVWTH-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 498.56, ALogP 3.85, HBA 7, HBD 2, PSA 96.39, QED 0.46
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIKey: QYROMSWMJQHODQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.4, ALogP 4.77, HBA 5, HBD 0, PSA 66.89, QED 0.5
Compound (SMILES): CC1SC(NN=C2CCC(C(C)(C)C)CC2)=NC1=O
InChIKey: YJLMSRYZGDQCKW-WJDWOHSUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.42, ALogP 3.19, HBA 4, HBD 1, PSA 53.82, QED 0.75
Compound (SMILES): COC(=O)c1oc2ccc(Br)cc2c1-n1cccc1
InChIKey: NFGRNADOIZUJGR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.14, ALogP 3.77, HBA 4, HBD 0, PSA 44.37, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C(N)=O)CC2)cc1
InChIKey: YQOFZWDSOXVCFV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.44, ALogP 0.04, HBA 5, HBD 1, PSA 110.01, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc2oc(C(O)c3cccc(Cl)c3)cc2c1
InChIKey: LZUJVVSSNKDVHT-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 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 303.7, ALogP 4.08, HBA 4, HBD 1, PSA 76.51, QED 0.58
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)c1ccc2oc(CCc3ccccc3)nc2c1
InChIKey: OBCJZVOHGUNFFH-CYBMUJFWSA-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 352.39, ALogP 2.9, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N(C)c3cccc(C)c3)c21
InChIKey: FWHLVHFWWWVAPQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.42, ALogP 3.88, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): COc1ccc(CCNC(=O)c2c(O)nc3c(c2O)CCCC3)cc1
InChIKey: BFRZHIONYCPRSG-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 342.4, ALogP 2.35, HBA 5, HBD 3, PSA 91.68, QED 0.78
Compound (SMILES): CC#CC#Cc1cccc(=O)o1
InChIKey: UWYAPVRBARIIOV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 158.16, ALogP 1.01, HBA 2, HBD 0, PSA 30.21, QED 0.53
Compound (SMILES): COc1ccc(COC(=O)c2[nH]c3c(c2C)C(=O)CC(c2ccc(OC)c(OC)c2)C3)cc1
InChIKey: WKXOPQGHAXBUEW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.5, ALogP 4.62, HBA 6, HBD 1, PSA 86.85, QED 0.53
Compound (SMILES): CCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)c(Cl)c1)CCN(C(C)=O)C3
InChIKey: HBXJKBFXVUKEHL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.01, ALogP 4.82, HBA 6, HBD 0, PSA 55.2, QED 0.42
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1
InChIKey: HHFFXMSUGKOOFR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 351.39, ALogP 4.24, HBA 6, HBD 1, PSA 81.16, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: XJIPBORERCFIIP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.23, ALogP 3.05, HBA 5, HBD 1, PSA 114.96, QED 0.59
Compound (SMILES): Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: MLLSKVWMJJYEMC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 535.48, ALogP 4.59, HBA 8, HBD 2, PSA 112.7, QED 0.43
Compound (SMILES): c1ccn2cc(CSc3nnc4ccccn34)nc2c1
InChIKey: HFJGPBPOOBVBBJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.34, ALogP 2.67, HBA 6, HBD 0, PSA 47.49, QED 0.54
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1
InChIKey: ULBDHOSWHVAMCE-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 376.36, ALogP 1.99, HBA 5, HBD 2, PSA 93.09, QED 0.83
Compound (SMILES): Cn1c2ccccc2c2cnn(CC(=O)Nc3cccc(F)c3)c(=O)c21
InChIKey: SQYBJTVBTGFCFF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.35, ALogP 2.67, HBA 5, HBD 1, PSA 68.92, QED 0.62
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5c(C)noc5C)cc34)c2c1
InChIKey: KJYBPECHSKYADV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.48, ALogP 5.05, HBA 6, HBD 2, PSA 88.86, QED 0.41
Compound (SMILES): CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: KIWKBEUXGWEULU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 457.43, ALogP 2.73, HBA 5, HBD 2, PSA 104.81, QED 0.69
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1cccs1
InChIKey: UFDPWGXDFVZEIZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.38, ALogP 3.44, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CCN(CCCNC(=O)COc1cc(=O)n(C)c2ccccc12)c1cccc(C)c1
InChIKey: VFIZUXWCLDZLDI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.51, ALogP 3.26, HBA 5, HBD 1, PSA 63.57, QED 0.55
Compound (SMILES): CC(C)CNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
InChIKey: WFGPASXWTWEUJM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 388.39, ALogP 3.9, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): CC1(C)C(O)CC[C@]2(C)C1CC[C@@]1(C)C2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@@]3(C)CCC21C
InChIKey: MPDGHEJMBKOTSU-HJKJLEMASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccccc2OCC)c1
InChIKey: AQAXAEXNFBBDDD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.45, ALogP 5.18, HBA 2, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(NC(=O)c3csc4c3CCCC4)C2=O)cc1
InChIKey: HUBOXCPFYXWBJS-YVLHZVERSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.58, ALogP 4.18, HBA 6, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc(N(C)C)cc2)n1
InChIKey: VUZHOJLSFXANKT-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 358.45, ALogP 4.24, HBA 6, HBD 1, PSA 58.87, QED 0.59
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1
InChIKey: NBCPIOWHSJPEJQ-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 = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 394.5, ALogP 3.15, HBA 4, HBD 0, PSA 67.65, QED 0.8
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)C(c2ccccc2)C1(C#N)C#N
InChIKey: VPVNUZANVWHEPW-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 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 311.35, ALogP 2.98, HBA 5, HBD 1, PSA 100.63, QED 0.92
Compound (SMILES): CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1
InChIKey: VWUOIYKDDSYWTP-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.61, ALogP 4.45, HBA 6, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): CC(=O)c1ccc(Nc2ccc(-c3ccccc3C)nn2)cc1
InChIKey: SURGCMDBBLDDSZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.37, ALogP 4.4, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CCOc1ccccc1C(N)=O
InChIKey: SBNKFTQSBPKMBZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 165.19, ALogP 1.18, HBA 2, HBD 1, PSA 52.32, QED 0.73
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: LYYRGOXPVYERAH-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.99, ALogP 3.5, HBA 7, HBD 1, PSA 97.83, QED 0.54
Compound (SMILES): CCOc1ccc2cc(C#N)c(SCC(=O)NC(C)CC)nc2c1
InChIKey: JJOLDBDEDJMLPK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.45, ALogP 3.51, HBA 5, HBD 1, PSA 75.01, QED 0.78
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)n2)c1
InChIKey: XPYIYSAAVFXZSP-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 480.5, ALogP 3.47, HBA 9, HBD 2, PSA 139.64, QED 0.44
Compound (SMILES): O=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NN=C(S)Nc1ccc(Cl)cc1
InChIKey: ZAONFWDEKAOADX-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 523.85, ALogP 4.46, HBA 6, HBD 3, PSA 97.09, QED 0.15
Compound (SMILES): COc1ccc(-c2oc3ccc(N4CCOCC4)cc3c2C#Cc2ccc(N)cc2)cc1
InChIKey: WKYLXDFSHZFFAL-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 5023 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.5, ALogP 4.93, HBA 5, HBD 1, PSA 60.86, QED 0.37
Compound (SMILES): CCc1cccc(NC(S)=Nc2ccc(CN3CCOCC3)cc2)c1
InChIKey: LRJWEJICESHEQY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.51, ALogP 4.11, HBA 3, HBD 2, PSA 36.86, QED 0.48
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: PRHSVHKQIBEKCS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.75, ALogP 4, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): O=C(Nc1nnc(-c2cccnc2)o1)c1cccc([N+](=O)[O-])c1
InChIKey: YJIPHRWKNNODTI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.26, ALogP 2.29, HBA 7, HBD 1, PSA 124.05, QED 0.58
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2
InChIKey: CEGWDCNWKHKDMT-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 523.58, ALogP 5.85, HBA 6, HBD 1, PSA 72.7, QED 0.25
Compound (SMILES): Cc1csc(NC(=O)CCCSc2nc3ccccc3s2)n1
InChIKey: JDEHTKPSEDOJFG-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.51, ALogP 4.57, HBA 6, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: NBZJBMKLHOKDFL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 483.55, ALogP 2.44, HBA 7, HBD 1, PSA 101.32, QED 0.55
Compound (SMILES): O=C1C2CCCN2C(c2cccs2)N1c1ccc(Cl)cc1
InChIKey: FWMOPKVRRVBVEJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.83, ALogP 3.91, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CS(=O)(=O)Cc3ccccc3)n2)cc1
InChIKey: KZQYYCVEQUPZLC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 530.67, ALogP 5.36, HBA 7, HBD 1, PSA 100.28, QED 0.28
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)nc2ccccc2c1O
InChIKey: JKLGKHWFDRVNKG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.4, ALogP 2.77, HBA 5, HBD 4, PSA 111.55, QED 0.46
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCSCC1
InChIKey: SQXUMPJPLQHUGH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.42, ALogP 3.52, HBA 5, HBD 0, PSA 50.5, QED 0.7
Compound (SMILES): Cc1cc(C)c2nc(N3CCCC(C(=O)NCc4cccc(Cl)c4)C3)sc2c1
InChIKey: DPWNIRUXRTXGPF-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 413.97, ALogP 5.1, HBA 4, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): COc1ccccc1NC1=NC(CO)(CO)CS1
InChIKey: LJXDMLVQYVYWEX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.34, ALogP 0.93, HBA 6, HBD 3, PSA 74.08, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc3ccccc3c2Br)nc1
InChIKey: FWOVLJRIVPOLLS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.15, ALogP 5.81, HBA 2, HBD 0, PSA 22.12, QED 0.57
Compound (SMILES): CCCC(NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O
InChIKey: PVZFLEMAYCYKHT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.49, ALogP 4.82, HBA 5, HBD 2, PSA 109.75, QED 0.37
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccccc1O
InChIKey: IRLUOHGSVLDVLW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.29, ALogP 3.04, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3
InChIKey: IELVAHQMDGNAOV-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 462.78, ALogP 5.55, HBA 4, HBD 1, PSA 59.29, QED 0.51
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccccc2F)CC1
InChIKey: VIJDFUIVZNQXIB-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 286.37, ALogP 1.69, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C(CCCn1c(=O)c2cccn2c2ccccc21)NCc1ccccc1Br
InChIKey: GAUOXLUGFKMIAZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.33, ALogP 4.11, HBA 4, HBD 1, PSA 55.51, QED 0.49
Compound (SMILES): C=CCc1ccccc1OCC(=O)OCCNC(=O)c1cccnc1.Cl
InChIKey: PZUMFZUBMIVHHS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.38, ALogP 2.16, HBA 5, HBD 1, PSA 77.52, QED 0.43
Compound (SMILES): COc1ccc2c(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)coc2c1
InChIKey: NOOJCKUXYYQPII-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 391.43, ALogP 3.42, HBA 6, HBD 1, PSA 78.4, QED 0.57
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccncc3)o2)n1
InChIKey: YEVDZZSSVACMAI-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of Compounds Not in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434946]
Measurement: EC50 = 24956 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.46, ALogP 2.42, HBA 10, HBD 1, PSA 120.1, QED 0.44
Compound (SMILES): CC(NC(=O)c1noc2c1CCCCC2)c1ccccc1
InChIKey: NVHAZCNKNDVWBC-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 284.36, ALogP 3.43, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc(Br)c3)cc12
InChIKey: KOGQAAXJCODDSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 412.31, ALogP 5.41, HBA 4, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CCOc1ccc(S(=O)(=O)n2ccc(C)n2)cc1
InChIKey: GHUKHYSMHXVTEF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.32, ALogP 1.83, HBA 5, HBD 0, PSA 61.19, QED 0.85
Compound (SMILES): O=C(NCc1cccnc1)c1cccn2c(=O)c3sccc3nc12
InChIKey: AJNMITYJXOKFDX-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 336.38, ALogP 2.23, HBA 6, HBD 1, PSA 76.36, QED 0.62
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
InChIKey: HMWLUAZJHKRMQM-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 403.39, ALogP 4.25, HBA 5, HBD 0, PSA 64.33, QED 0.51
Compound (SMILES): C=CCn1c(O)c(N=NC(=S)Nc2cccc(OC)c2)c2ccccc21
InChIKey: NNDLQZUPXRTXJX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.45, ALogP 5.02, HBA 5, HBD 2, PSA 71.14, QED 0.38
Compound (SMILES): CSc1nsc(SC)c1C(=O)Nc1ccc(C)cc1
InChIKey: PJQCRNVPULKJLV-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.47, ALogP 4.15, HBA 5, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CN(C)C(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1
InChIKey: OGXBTOMCPHPDQB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.45, ALogP 2.72, HBA 5, HBD 0, PSA 59.23, QED 0.8
Compound (SMILES): CC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)C1
InChIKey: UYGROYAMMKQSCW-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 395.51, ALogP 1.91, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccncc1)c1ccco1
InChIKey: LNFWDBMMDSYULA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.37, ALogP 3.45, HBA 5, HBD 1, PSA 83.64, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccccc1CNc1ccc(F)c(Cl)c1
InChIKey: VXCKNVBXPCASKQ-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 280.69, ALogP 4, HBA 3, HBD 1, PSA 55.17, QED 0.68
Compound (SMILES): COCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
InChIKey: BTTMQMZUPJINCY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.38, ALogP 2.03, HBA 7, HBD 0, PSA 88.34, QED 0.59
Compound (SMILES): COc1ccc(OCc2nnc3n2N=C(c2ccc(C)cc2)CS3)cc1
InChIKey: ANQAFCBLBSTWKR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.45, ALogP 3.53, HBA 7, HBD 0, PSA 61.53, QED 0.69
Compound (SMILES): N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCC2
InChIKey: OMXAWDLXQJAZRU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.43, ALogP 3.24, HBA 4, HBD 2, PSA 64.92, QED 0.83
Compound (SMILES): COC(=O)/C=C1\N=C(Nc2nc(C)c3cc(OC)ccc3n2)NC1=O
InChIKey: SESXXNVJLXTYNC-GHXNOFRVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.33, ALogP 0.9, HBA 8, HBD 2, PSA 114.8, QED 0.63
Compound (SMILES): c1ccc(OCc2nn3c(-c4[nH]nc5c4CCC5)nnc3s2)cc1
InChIKey: YRVFTMNEWXLLNW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.4, ALogP 2.64, HBA 7, HBD 1, PSA 80.99, QED 0.62
Compound (SMILES): CC1CCCCC1N=C(S)Nc1ccc(Cl)cc1Cl
InChIKey: BCNWUSZGNAKVGY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.29, ALogP 5.27, HBA 1, HBD 2, PSA 24.39, QED 0.43
Compound (SMILES): C[C@H](CO)NC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: NGOJVBATSPYRKC-CDHRTYLYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.54, ALogP 3.81, HBA 4, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): COc1cccc(C(=O)COC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIKey: KXKLBHOJLHFLEY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.4, ALogP 1.62, HBA 6, HBD 0, PSA 89.98, QED 0.32
Compound (SMILES): Cc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)C)C2
InChIKey: MDPCCRAULWXXKA-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 360.48, ALogP 4.15, HBA 4, HBD 2, PSA 85.33, QED 0.86
Compound (SMILES): O=C1C2ON(c3ccccc3)C(c3cccnc3)C2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: FYHTYUXWMHZIRA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2343, AID2344, AID2348, AID2352, AID2356, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488819, AID488822, AID488824, AID488831, AID488833, AID488842, AID488925, AID488935]
Measurement: EC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 440.29, ALogP 4.44, HBA 5, HBD 0, PSA 62.74, QED 0.56
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc(COc4ccc(F)c(F)c4)on3)CC2)n1
InChIKey: NSRHGSAWLCHOLE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.41, ALogP 3.2, HBA 6, HBD 0, PSA 71.7, QED 0.64
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2cccc(-n3cnnn3)c2)c(OC)c1
InChIKey: UQUZBJCHCDZQMX-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 368.35, ALogP 1.72, HBA 9, HBD 0, PSA 105.43, QED 0.46
Compound (SMILES): N=C(NOC(=O)Cc1ccccc1)c1ccc(Br)cc1
InChIKey: PTYBIHWLGIWXPU-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 333.19, ALogP 3.06, HBA 3, HBD 2, PSA 62.18, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2oc3c(c2C)-c2nn(Cc4ccccc4Cl)cc2CC3)cc1
InChIKey: BHNWZNALYFAAKI-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 474.95, ALogP 5.46, HBA 5, HBD 2, PSA 89.16, QED 0.4
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C(C)C)o2)cc1
InChIKey: SXBKMBINTQDFTQ-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 397.5, ALogP 4.81, HBA 6, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): O.O=C(O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: UXXCUDYYOMDFPX-GPRFVYSASA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 340.42, ALogP 2.56, HBA 3, HBD 3, PSA 76.56, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIKey: QYZVPJDYZBKKBN-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 491.4, ALogP 4.76, HBA 4, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1
InChIKey: AYFJIIDPHRZIDQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.48, ALogP 1.49, HBA 5, HBD 1, PSA 96.02, QED 0.83
Compound (SMILES): COCC1C2CC[C@H]3C(OCc4ccc(OC)cc4)OC[C@]4(C)[C@H]3C2=C(CN4C(=O)OC(C)(C)C)[C@H](C)C1COC
InChIKey: OLSPSVCQXIHJFE-UJLAFGEUSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 571.76, ALogP 5.69, HBA 7, HBD 0, PSA 75.69, QED 0.37