lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: LBSDEPHHOYZISL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.51, ALogP 2.57, HBA 7, HBD 1, PSA 75.94, QED 0.49
Compound (SMILES): CCCN(CCC)CCNC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12
InChIKey: YARCPSFQASPPDP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.57, ALogP 3.76, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): CCc1ccc2c(c1)c1nnc(NN)nc1n2C
InChIKey: VENGTGQMTIWQOF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 242.29, ALogP 1.36, HBA 6, HBD 2, PSA 81.65, QED 0.52
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIKey: PXDKXDHECIHOGB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 411.41, ALogP 4.08, HBA 7, HBD 0, PSA 108.88, QED 0.24
Compound (SMILES): CC(C)n1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: NVJCUSHRHPTHNL-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 22958 nM (pChEMBL 4.639999866485596)
Descriptors: MW 277.39, ALogP 4.22, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): COc1ccccc1CNC(=O)c1c(O)nc2cc(OC)c(OC)cc2c1O
InChIKey: JUBWHGIVIUFWGS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.39, ALogP 2.6, HBA 7, HBD 3, PSA 110.14, QED 0.6
Compound (SMILES): c1coc(-c2nc3c([nH]2)CCc2nonc2-3)c1
InChIKey: NKOFRNANOKVRLC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.21, ALogP 1.82, HBA 5, HBD 1, PSA 80.74, QED 0.69
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc(Cl)c1O
InChIKey: GXCCKNAIYDGJME-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2204 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.79, ALogP 2.71, HBA 6, HBD 5, PSA 127.28, QED 0.48
Compound (SMILES): O=C(Cc1noc2ccccc12)Nc1ccc(Cl)cc1
InChIKey: FWAHBBQYZNRCPK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.72, ALogP 3.66, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2NCCN2CCOCC2)cc1
InChIKey: ZQBBLSOSNHOYKJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.44, ALogP 1.59, HBA 6, HBD 1, PSA 70.59, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccc(C)cc4)cc3s2)cc1
InChIKey: KIFPINCEFHMZGN-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.61, ALogP 5.66, HBA 6, HBD 2, PSA 80.32, QED 0.32
Compound (SMILES): COc1cc(C/C=C\c2ccccc2)c(OC)cc1O
InChIKey: MGFYJNMOZGSGMU-TWGQIWQCSA-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 270.33, ALogP 3.67, HBA 3, HBD 1, PSA 38.69, QED 0.9
Compound (SMILES): Cc1cc(C)c2ccc(C)[n+]([O-])c2c1O
InChIKey: GZACHBOFTJXUOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 203.24, ALogP 2.1, HBA 2, HBD 1, PSA 47.17, QED 0.53
Compound (SMILES): c1ccc(Cn2nnc3c(N4CCC5(CC4)OCCO5)ncnc32)cc1
InChIKey: CDVKNAYPTJTNEN-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 352.4, ALogP 1.61, HBA 8, HBD 0, PSA 78.19, QED 0.71
Compound (SMILES): O=C(NNC(=S)Nc1cccc2ccccc12)c1cccc(Br)c1
InChIKey: GESHNTNPGKPOLL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.3, ALogP 4.23, HBA 2, HBD 3, PSA 53.16, QED 0.45
Compound (SMILES): CCOC(=O)c1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2
InChIKey: WXSNKVBZNWFPKC-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 8668 nM (pChEMBL 5.059999942779541)
Descriptors: MW 333.34, ALogP 2.93, HBA 5, HBD 0, PSA 65.37, QED 0.53
Compound (SMILES): CCNc1nc(Cl)nc(-c2cn(-c3ccccc3)c3ccccc23)n1
InChIKey: KAXQIRHENUVLQK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 349.83, ALogP 4.57, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)c1
InChIKey: LDJBLILXMXLBFP-KKBIDQMISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.99, ALogP 5.64, HBA 4, HBD 0, PSA 42.43, QED 0.37
Compound (SMILES): CCOC(=O)CSc1nnnn1-c1cccc2ccccc12
InChIKey: WFSNJEDEIOZDHH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.37, ALogP 2.47, HBA 7, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): CCc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2
InChIKey: QYWZUJQAUNKMIP-ZLIFDBKOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.41, ALogP 4.55, HBA 3, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): N#CC1=C(N)Oc2ccc3ccccc3c2C1c1cccnc1
InChIKey: QRROZYHGCJIAJU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.33, ALogP 3.45, HBA 4, HBD 1, PSA 71.93, QED 0.75
Compound (SMILES): Cc1ccc(-n2c(O)cnc2Nc2nc(C)cc(C)n2)cc1
InChIKey: BPIIUHZZWUYMRT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): COc1cccc(-n2nnnc2SCC(=O)Nc2cccc(C)n2)c1
InChIKey: URKWONDXFZVDCP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.41, ALogP 2.11, HBA 8, HBD 1, PSA 94.82, QED 0.68
Compound (SMILES): Cc1ccc2cc3cc(C(=O)NC4CCCCC4)oc3nc2c1
InChIKey: KKRLYWYTAKGTNX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 308.38, ALogP 4.35, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)oc2C)n1
InChIKey: VTTBPXATVITFMS-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 409.39, ALogP 4.51, HBA 6, HBD 1, PSA 85.09, QED 0.67
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2Cc2ccco2)cc1
InChIKey: AJXDCTKVGCIIOE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 419.51, ALogP 4.78, HBA 7, HBD 0, PSA 70.15, QED 0.29
Compound (SMILES): CCc1cc2c(=O)oc(-c3ccccc3F)nc2s1
InChIKey: BRMARZZSMYAONH-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2480 nM (pChEMBL 5.605999946594238)
Descriptors: MW 275.3, ALogP 3.62, HBA 4, HBD 0, PSA 43.1, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCC(C(=O)NC(C)c5ccccc5)CC4)nnc(C)c3c2C)cc1
InChIKey: DRTOZFMNONDWOM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.61, ALogP 4.83, HBA 6, HBD 1, PSA 75.94, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ccccc2)cc1
InChIKey: PNSNZFHZUOEZBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 392.48, ALogP 4.68, HBA 4, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): O=C(NC(=S)Nc1nc2c(s1)CSc1ccccc1-2)c1ccccc1
InChIKey: SKTHSDPQLSKNQI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.52, ALogP 4.54, HBA 5, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): CCOC(=O)C(C)c1nc2ccccc2nc1O
InChIKey: CVOVFRILKMNGBC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 246.27, ALogP 2, HBA 5, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)Nc2ccc(OC)cc2OC)c1C
InChIKey: DMAPRESTHHCNQZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 466.53, ALogP 4.69, HBA 7, HBD 1, PSA 88.02, QED 0.44
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=S)NC(=O)c2cccnc2)c1
InChIKey: ZXQOCUMTFIOWOT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.4, ALogP 1.05, HBA 6, HBD 3, PSA 101.58, QED 0.55
Compound (SMILES): COc1cc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)ccc1-n1cnnn1
InChIKey: OKEFMIRMNXOAPA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.53, ALogP 2.1, HBA 9, HBD 0, PSA 99.44, QED 0.53
Compound (SMILES): O=C(Nc1ccc2c(c1)ncn2-c1ccccc1)c1ccco1
InChIKey: WSINSVBTMQLYKW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.32, ALogP 3.87, HBA 4, HBD 1, PSA 60.06, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(SSc2ncc(C(=O)OCC)c(N)n2)nc1N
InChIKey: SLROENSFBCEPLE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.45, ALogP 1.58, HBA 12, HBD 2, PSA 156.2, QED 0.4
Compound (SMILES): CC(C)c1ccc(NC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3ccccc32)cc1
InChIKey: IDMLIENVTZYKNK-YMXDCFFPSA-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 378.43, ALogP 3.61, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1ccc(C(C)C)c(OCCNCCc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: VBTLJZLJVXQJEB-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 297.44, ALogP 4.33, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): O=C(NCCO)c1cc2ccccc2cc1O
InChIKey: VYHNSPUVKZPCDZ-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.25, ALogP 1.27, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): CCn1cc(/C=C2/SC(=S)NC2=O)c(C)n1
InChIKey: YHZQXRRMJQRBAK-XBXARRHUSA-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 253.35, ALogP 1.7, HBA 5, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccccc1[N+](=O)[O-]
InChIKey: JHIYHOXVZRXRNS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.3, ALogP 2.3, HBA 4, HBD 0, PSA 80.52, QED 0.36
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1C
InChIKey: CRAJVJQFDHHONU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.5, ALogP 3.09, HBA 6, HBD 3, PSA 109.1, QED 0.22
Compound (SMILES): COCCNc1[nH]cnc2ncnc1-2
InChIKey: KXWIXAUYMFNOKC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 193.21, ALogP 0.36, HBA 5, HBD 2, PSA 75.72, QED 0.69
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)nn1
InChIKey: YRXPXGKPZXIKFB-NTUHNPAUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.55, ALogP 2.81, HBA 7, HBD 3, PSA 122.31, QED 0.36
Compound (SMILES): CCCCn1c(S)nnc1-c1nn(C)cc1Cl
InChIKey: SLOGSCLRNBVWGR-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 271.78, ALogP 2.42, HBA 6, HBD 1, PSA 48.53, QED 0.87
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc3ccccc3c2O)cc1OC
InChIKey: FNAWFKYZCPJAFR-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 352.39, ALogP 2.93, HBA 5, HBD 2, PSA 80.68, QED 0.71
Compound (SMILES): CCN(CC)CCNC1=NCCn2c1cc1cc(OC)ccc12.Cl
InChIKey: HMJXSINDDVGWRJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.43, ALogP 2.34, HBA 5, HBD 1, PSA 41.79, QED 0.89
Compound (SMILES): N#C[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]2ON=C(c3cccc(Br)c3)[C@@H]2C1
InChIKey: MCMNFCYAYMWSHI-ZIFCJYIRSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 431.31, ALogP 3.7, HBA 5, HBD 0, PSA 79.52, QED 0.74
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: JUSAJGBKTKRGPL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.91, ALogP 4.45, HBA 6, HBD 1, PSA 84.42, QED 0.56
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(-n2cccc2)c1
InChIKey: YBUZIPKNMIAPBS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 351.38, ALogP 3.33, HBA 3, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): Cc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(CCC3=CCCCC3)C2=O)cc1
InChIKey: LQDPDOFCPMKFDW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.54, ALogP 5.05, HBA 3, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): CCCCC(C)=C[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: ODYSAWYGZWJOPM-AREMUKBSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.51, ALogP 6.38, HBA 1, HBD 1, PSA 29.1, QED 0.33
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)C(=O)N1
InChIKey: FUQZTISWJHEKKX-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 40494 nM (pChEMBL 4.389999866485596)
Descriptors: MW 431.43, ALogP 0.72, HBA 7, HBD 2, PSA 135.02, QED 0.54
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CCc1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: DDRGITLVHAAKQB-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 458.97, ALogP 3.96, HBA 6, HBD 2, PSA 95.42, QED 0.58
Compound (SMILES): COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccccc1C
InChIKey: LRBWAAWLOYDEEE-XYSCVJGBSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3506 nM (pChEMBL 5.460000038146973)
Descriptors: MW 514.59, ALogP 3.08, HBA 9, HBD 1, PSA 130.71, QED 0.44
Compound (SMILES): COC(=O)c1sc(-c2ccccc2)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: SVRJFYJHXIKFHL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.86, ALogP 5.5, HBA 4, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CCOc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)cc1OCC
InChIKey: WPQYUTUVAYBXIZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 455.58, ALogP 3.87, HBA 7, HBD 1, PSA 82.45, QED 0.56
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2csnn2)CC3)c1
InChIKey: NKOWYIQZQVWWKU-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.5, ALogP 2.96, HBA 6, HBD 1, PSA 102.22, QED 0.82
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCc2cccc([N+](=O)[O-])c2)c1
InChIKey: BTWFUYJHQBHKNS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.4, ALogP 2.36, HBA 8, HBD 2, PSA 132.37, QED 0.61
Compound (SMILES): CC1(C)C(=O)C=C[C@@]2(C)C1C=C[C@@]1(C)C2CC[C@@]2(C)C(c3ccoc3)OC(=O)C3OC312
InChIKey: ZXHLDNILIVGKPC-GTLFYCDISA-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 422.52, ALogP 4.8, HBA 5, HBD 0, PSA 69.04, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIKey: XHAAJLGTTUMZCL-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 587.67, ALogP 3.02, HBA 9, HBD 4, PSA 177.81, QED 0.16
Compound (SMILES): CCCC(=O)NC(c1ccccc1Cl)c1ccc2cccnc2c1O
InChIKey: OWOWQMUMYCQXBI-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4129 nM (pChEMBL 5.380000114440918)
Descriptors: MW 354.84, ALogP 4.6, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(C[S+]([O-])c4cccc(Cl)c4)o3)CC2)c1C
InChIKey: FBEFOPYRPZTDJD-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 457, ALogP 4.82, HBA 4, HBD 0, PSA 59.75, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C)cc2)on1
InChIKey: ZCBIUBZOXKIJFW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 362.84, ALogP 4.41, HBA 4, HBD 1, PSA 72.2, QED 0.75
Compound (SMILES): COc1ccccc1-c1cncnc1N1CCN(C)CC1
InChIKey: QGEXDRSOAJCNPU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.36, ALogP 1.9, HBA 5, HBD 0, PSA 41.49, QED 0.86
Compound (SMILES): COCCCNC(=O)c1c(NC(=O)Cc2coc3c(C)c(C)ccc23)sc2c1CCCC2
InChIKey: FQYCJGOLBSMKHE-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 454.59, ALogP 4.94, HBA 5, HBD 2, PSA 80.57, QED 0.47
Compound (SMILES): COCCNc1nc(-c2c(C)noc2C)nc2ccccc12
InChIKey: UDIXGEGBSDROHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.35, ALogP 2.96, HBA 6, HBD 1, PSA 73.07, QED 0.73
Compound (SMILES): CN(CCO)c1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: JLJROIXJDZGXLO-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 513.53, ALogP 2.97, HBA 9, HBD 4, PSA 174.47, QED 0.17
Compound (SMILES): COc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2cccn2C)CC3)cc1
InChIKey: NZNZLMHZIIKWQQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 3.58, HBA 4, HBD 1, PSA 66.81, QED 0.84
Compound (SMILES): COc1ccc(CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(SC)cc2)cc1
InChIKey: ASTBLZXUQURXOF-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 442.58, ALogP 5.62, HBA 3, HBD 1, PSA 45.33, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)c(C)c1.O=C(O)C(=O)O
InChIKey: HPQUFTFYRVNXDV-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.51, ALogP 2.85, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CCCCc1nn2c(=O)cc(CN(CC)c3ccccc3)nc2s1
InChIKey: PTJKTJRYDXVUPM-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 342.47, ALogP 3.52, HBA 6, HBD 0, PSA 50.5, QED 0.66
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: TXWWUPZFSFCKAH-FEPJPVGFSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 498.65, ALogP 6.16, HBA 3, HBD 2, PSA 75.27, QED 0.31
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccccc1OCC
InChIKey: CDOUHWMXTOLBMD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.39, ALogP 4, HBA 4, HBD 2, PSA 80.42, QED 0.66
Compound (SMILES): COc1ccccc1-c1nccc(NCc2cccs2)n1
InChIKey: QYIDCNZIZNRKKR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.38, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21
InChIKey: FTFIHSDINVACRJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.94, ALogP 4.99, HBA 4, HBD 1, PSA 63.99, QED 0.42
Compound (SMILES): O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: SKQKDUSVLFLLOB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.97, ALogP 5.8, HBA 6, HBD 0, PSA 77.24, QED 0.25
Compound (SMILES): OCc1ccc(-c2ccc(-c3ccc(CO)s3)o2)s1
InChIKey: KZENBFUSKMWCJF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.38, ALogP 3.72, HBA 5, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CC(c2ccccc2Cl)=NO1
InChIKey: KTCIJSDLGHBHAZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.78, ALogP 3.24, HBA 5, HBD 1, PSA 69.15, QED 0.91
Compound (SMILES): O=C(NCc1c(-n2cccc2)sc2c1CCCC2)Nc1cccc(C(F)(F)F)c1
InChIKey: LOFDEUFWCGFDOR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.47, ALogP 5.76, HBA 3, HBD 2, PSA 46.06, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccc(Cl)cc2)n1
InChIKey: OIEOWSSHDYBEKX-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 353.73, ALogP 5.02, HBA 4, HBD 1, PSA 50.95, QED 0.72
Compound (SMILES): CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCc4ccccc4Cl)CC3)s2)cc1
InChIKey: ZAVYSHGKUDKEGS-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 551.12, ALogP 5.53, HBA 8, HBD 2, PSA 84.31, QED 0.27
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KIBNLLBINMVODV-DCYDCGNJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 665.81, ALogP 4.74, HBA 7, HBD 0, PSA 105.99, QED 0.25
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(=O)OC)cc1
InChIKey: YVPSTKIPTCVPFJ-CAOOACKPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450, ALogP 5.67, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1
InChIKey: XAMBCEGAKIMTFV-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 345.41, ALogP 4.18, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)oc2cc(O)ccc2c1=O
InChIKey: SUNCCQBNDWHMPR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2cc(NCc3cccs3)ncn2)c1
InChIKey: FUTVXLVRHFUBJI-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.37, ALogP 3.69, HBA 5, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): Cc1ccc(O)c(CNc2nc3ccccc3[nH]2)c1
InChIKey: RRJPGPRPHYFFOV-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 253.31, ALogP 3.19, HBA 3, HBD 3, PSA 60.94, QED 0.67
Compound (SMILES): CC(NC(=O)C1CCN(C(=O)N2CCOc3ccccc32)CC1)c1ccccc1
InChIKey: JBCZURODTYNANT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.49, ALogP 3.59, HBA 3, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): COc1ccc(Cl)cc1Nc1ccc2cc(S(=O)(=O)N3CCCCC3)ccc2n1
InChIKey: PTEHSVQGRNRJPF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.95, ALogP 4.82, HBA 5, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)N3c4ccccc4CC3C)nn2)cc1OC
InChIKey: MHLKGRVJQREWMI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.52, ALogP 4.23, HBA 6, HBD 0, PSA 64.55, QED 0.56