lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Br)c(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C
InChIKey: JEWKNEZYMLZTMU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.13, ALogP 1.91, HBA 5, HBD 1, PSA 70.72, QED 0.81
Compound (SMILES): O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CN2CCOCC2)cc1
InChIKey: JZMQVIHLDJAZFB-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 439.41, ALogP 4.49, HBA 4, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCN1c2ccccc2NC2C1C(C(C)=O)C(=O)N2c1ccc(Cl)cc1
InChIKey: ZAWXEKWIVKRFGX-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 369.85, ALogP 3.54, HBA 4, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CCN1CCN(CCNC(=O)c2ccc3nc(-c4cccc(C)c4)c(-c4cccc(C)c4)nc3c2)CC1
InChIKey: NRRCXVFYARJXRE-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 493.66, ALogP 4.95, HBA 5, HBD 1, PSA 61.36, QED 0.39
Compound (SMILES): O=c1cccc2n1CC1CC2CN(Cc2c(Cl)cccc2Cl)C1
InChIKey: WLNBVANUSJPCGE-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 349.26, ALogP 3.77, HBA 3, HBD 0, PSA 25.24, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cccc(O)c1
InChIKey: QSMSQDPZHFLUOL-VOTSOKGWSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 225.25, ALogP 2.68, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N21
InChIKey: QICDQQYTFRMROR-OIQQPNLJSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 472.5, ALogP 2.9, HBA 9, HBD 1, PSA 142.46, QED 0.31
Compound (SMILES): Cc1cc(C(=O)C(C)OC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1
InChIKey: NJEHEIBYRBXDAQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.41, ALogP 3.08, HBA 7, HBD 1, PSA 98.99, QED 0.53
Compound (SMILES): CC(C)NC(=O)c1cc2c(s1)CCCC2
InChIKey: AFRQJOVCRXENOE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 223.34, ALogP 2.77, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCCCc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1
InChIKey: XZAJBIOTSDUBQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.51, ALogP 3.34, HBA 4, HBD 1, PSA 44.29, QED 0.83
Compound (SMILES): Sc1nnc(Cc2cccc3ccccc23)o1
InChIKey: YLRFXLNGPBLJIH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 242.3, ALogP 3.1, HBA 4, HBD 1, PSA 38.92, QED 0.7
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1
InChIKey: FCEGNFFGBNSABZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.9, ALogP 2.99, HBA 4, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): CC1(c2ccc3noc(-c4ccccc4)c3c2)OCCO1
InChIKey: NPRKPMGGWYKYRS-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  2871 nM (pChEMBL 5.541999816894531)
Descriptors: MW 281.31, ALogP 3.71, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): CCC(C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1
InChIKey: YBELLFWODGGSKU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.59, ALogP 6.07, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3sc(Cl)cc3n2C)cc1OC
InChIKey: SICOCZQUIBMLRR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.88, ALogP 3.88, HBA 5, HBD 1, PSA 52.49, QED 0.71
Compound (SMILES): CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)C2=O
InChIKey: MLQKUXASIFNNDK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.49, ALogP 1.77, HBA 5, HBD 3, PSA 121.6, QED 0.66
Compound (SMILES): COc1ccc(C(=O)COC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: BVXULLUVJKJSDE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.44, ALogP 3.13, HBA 6, HBD 0, PSA 89.98, QED 0.38
Compound (SMILES): CCS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2NC(C)=O)s1
InChIKey: OKVRGQTUBLAZKQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.48, ALogP 3.56, HBA 7, HBD 1, PSA 106.38, QED 0.6
Compound (SMILES): CC(NC=C1C(=O)NC(=O)NC1=O)c1ccccc1
InChIKey: KALJKROJHNWGIU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 259.26, ALogP 0.59, HBA 4, HBD 3, PSA 87.3, QED 0.55
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIKey: QMWUQAFVTZHHLF-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 7046 nM (pChEMBL 5.150000095367432)
Descriptors: MW 516.69, ALogP 3.1, HBA 8, HBD 1, PSA 82.42, QED 0.48
Compound (SMILES): Cl.O=C(CN1CCN(C2CCCCC2)CC1)Nc1ccccc1N1CCCCC1
InChIKey: KYTYCBWJFSKUJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.57, ALogP 3.57, HBA 4, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCc3ccccc3C2)cc1C
InChIKey: MVZGFNHAYUEDHQ-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.53, ALogP 3.87, HBA 5, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): CN1CCN(C(=O)CSc2nc(-c3cccs3)ccc2C#N)CC1
InChIKey: QNEVORVZRNTZHW-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 358.49, ALogP 2.55, HBA 6, HBD 0, PSA 60.23, QED 0.79
Compound (SMILES): COc1cccc(N2CCN(CC(=O)Nc3nc4c(s3)CC(C)CC4)CC2)c1
InChIKey: DDJGQQSLFPBJAP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.55, ALogP 3.04, HBA 6, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N
InChIKey: JBJMSTRDPYODLV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.48, ALogP 5.42, HBA 5, HBD 0, PSA 55.14, QED 0.54
Compound (SMILES): CNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: DYXYXTDIFMDJIR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.27, ALogP 3.41, HBA 4, HBD 1, PSA 61.85, QED 0.76
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2nnn(CC(=O)NCc3ccco3)n2)cc1
InChIKey: XKKHRKSWMWPFPI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.42, ALogP 2.23, HBA 7, HBD 2, PSA 114.94, QED 0.62
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(C(=O)c2cc3ncc(Br)cn3n2)CC1
InChIKey: VXRBZMXRUAKHJF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 33362.98 nM (pChEMBL 4.480000019073486)
Descriptors: MW 432.25, ALogP 2.23, HBA 5, HBD 0, PSA 70.81, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1nc(O)c3sccc3n1)CC2
InChIKey: HPFZFSDZDXRULX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.44, ALogP 2.97, HBA 7, HBD 1, PSA 67.71, QED 0.77
Compound (SMILES): COC(=O)CC1(C(=O)OC)Oc2ccc(Br)cc2C(=O)N1c1ccc(Br)cc1Cl
InChIKey: ALBKAQNZPCQSQL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 547.58, ALogP 4.34, HBA 6, HBD 0, PSA 82.14, QED 0.53
Compound (SMILES): CCOC(=O)/C(C#N)=C1\CCCN1CC(=N)S
InChIKey: MEMPWKDBMLRADF-CMDGGOBGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.33, ALogP 1.33, HBA 5, HBD 2, PSA 77.18, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccs2)cc1.O=C(O)C(=O)O
InChIKey: GRQYGQCLDWRFEE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 437.59, ALogP 2.62, HBA 6, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: LJVKRWDGFAYANQ-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 382.42, ALogP 5.45, HBA 3, HBD 2, PSA 71.34, QED 0.48
Compound (SMILES): CCCCOCCCn1c(N)c(C(=O)OCCOC)c2nc3ccccc3nc21
InChIKey: ZLOCFWCZAXRPDU-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 400.48, ALogP 3.18, HBA 8, HBD 1, PSA 101.49, QED 0.39
Compound (SMILES): CN=C(S)NNc1nncc2ccccc12
InChIKey: RQUUPLCXMLUJKQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 233.3, ALogP 1.46, HBA 4, HBD 3, PSA 62.2, QED 0.32
Compound (SMILES): O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21
InChIKey: LMWQLIRBBJECLS-OVCLIPMQSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.36, ALogP 1.98, HBA 6, HBD 2, PSA 121.85, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccc(-c3[nH]ncc3-c3ccc(Cl)cc3)c(O)c2)cc1
InChIKey: VBWJZQMDFBMJOU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.84, ALogP 5.59, HBA 5, HBD 2, PSA 101.28, QED 0.31
Compound (SMILES): O=c1cc(N2CCC(Cc3ccccc3)CC2)[nH]c(=O)n1C1CCCCC1
InChIKey: KQGLOYUMFACIJS-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 367.49, ALogP 3.5, HBA 4, HBD 1, PSA 58.1, QED 0.9
Compound (SMILES): Cc1ccc(OCc2nnc(S)n2-c2ccccc2)cc1C
InChIKey: XKOMOXOMLWWMDO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.41, ALogP 3.75, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): O=C1c2ccccc2CN1CCSC(=S)N1CCOCC1
InChIKey: GFUFXWLTJNTOFQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.46, ALogP 1.99, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)Cc2cn3ccsc3n2)C1C
InChIKey: QPCCSIAUKJVBPE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.46, ALogP 2.42, HBA 6, HBD 1, PSA 72.7, QED 0.84
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1C
InChIKey: VLDUYGPXLLGFSB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.43, ALogP 2.79, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): CCOC(=O)C(=NC(C)(C)C)NNc1cc(Cl)ccc1Cl
InChIKey: BYJAAHZTCGIMHX-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 332.23, ALogP 3.67, HBA 4, HBD 2, PSA 62.72, QED 0.38
Compound (SMILES): Cc1nc(N)c(C#N)c(-c2cccnc2)c1C
InChIKey: SYKYJFCQOJCHQL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 224.27, ALogP 2.21, HBA 4, HBD 1, PSA 75.59, QED 0.81
Compound (SMILES): Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F
InChIKey: IMXRKKCDWWHDRP-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.42, ALogP 4.56, HBA 6, HBD 0, PSA 60.92, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)c2c(C)[nH]c3cc(C)ccc23)CC1
InChIKey: SXTNCJSKOIFTIW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5630 nM (pChEMBL 5.249000072479248)
Descriptors: MW 377.49, ALogP 3.8, HBA 4, HBD 1, PSA 48.57, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(Cl)cc4c3OCOC4)n2N)c1
InChIKey: DGMYEXAJIRZMAE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 481.99, ALogP 2.72, HBA 9, HBD 1, PSA 112.57, QED 0.42
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(CCN2CCCC2)c1
InChIKey: DUQJCJGDFXLIML-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.19, ALogP 1.49, HBA 5, HBD 0, PSA 51.54, QED 0.79
Compound (SMILES): Cc1nnc(NC(=O)CSc2ccc(-c3ccco3)nn2)s1
InChIKey: JIVFLIDRQBSJPT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.4, ALogP 2.63, HBA 8, HBD 1, PSA 93.8, QED 0.72
Compound (SMILES): COc1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1Cl
InChIKey: LGIPWWMFCJUBPU-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4338 nM (pChEMBL 5.360000133514404)
Descriptors: MW 365.82, ALogP 4.51, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): COC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIKey: GRWLZQHDZLJPMI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.42, ALogP 2.42, HBA 7, HBD 1, PSA 78.1, QED 0.53
Compound (SMILES): COc1cccc(C2=NOC(C(=O)NCc3ccccc3)C2)c1
InChIKey: BFWUHZWSBYKMMJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.35, ALogP 2.5, HBA 4, HBD 1, PSA 59.92, QED 0.92
Compound (SMILES): Br.CC(C)(C)C(=O)Cn1c(=N)n(Cc2ccccc2Cl)c2ccccc21
InChIKey: XNHGRWJJCRMUIJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.87, ALogP 4.24, HBA 4, HBD 1, PSA 50.78, QED 0.75
Compound (SMILES): Cc1nc(-c2ccc(C(=O)Nc3cccc(F)c3)cc2)cs1
InChIKey: PBCZNIRHKHYMSO-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 312.37, ALogP 4.51, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1
InChIKey: LWMIWRFUPWXHJV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.39, ALogP 4.46, HBA 5, HBD 1, PSA 77.25, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NC(C)C)o2)cc1
InChIKey: OFKFCMAIOFRHAL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.29, ALogP 3.04, HBA 5, HBD 1, PSA 71.08, QED 0.91
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: UMOKPOPFCQQFBT-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 415.9, ALogP 3.97, HBA 5, HBD 1, PSA 89.02, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1N=C(S)N1CCN(c2ccccc2)CC1
InChIKey: DYNZADKKIQMCRE-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 438.55, ALogP 4.09, HBA 5, HBD 2, PSA 70.16, QED 0.27
Compound (SMILES): O=C(CCCl)Nc1nc2c(s1)CCc1ccccc1-2
InChIKey: IEADUBQHHVDHKN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.79, ALogP 3.48, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)cc1
InChIKey: YMUSBZHQXYCJLW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 484.58, ALogP 4.99, HBA 5, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3CC(C)C)o2)cc1OC
InChIKey: FLJMPWRZFAUOBE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.54, ALogP 4.41, HBA 9, HBD 0, PSA 92.27, QED 0.29
Compound (SMILES): O=C(Nc1nccs1)c1ccc(CSc2nnnn2-c2ccccc2)cc1
InChIKey: RFZXFRNIJVQHEC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.49, ALogP 3.66, HBA 8, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1
InChIKey: YPJGXQINGQWEAO-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 289.76, ALogP 3.46, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: AMIVWHGPYKDMKY-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64618 nM (pChEMBL 4.190000057220459)
Descriptors: MW 417.4, ALogP 2.73, HBA 8, HBD 0, PSA 125.05, QED 0.24
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCOCC2)c1
InChIKey: CRSUXYCHOBWEKA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.51, ALogP 3.12, HBA 7, HBD 0, PSA 96.18, QED 0.64
Compound (SMILES): O=c1c2ccccc2nc(-c2ccco2)n1Cc1ccccc1
InChIKey: NREZRVHTJNSYBM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.33, ALogP 3.7, HBA 4, HBD 0, PSA 48.03, QED 0.58
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2C(=O)O)s1)Nc1ccccc1Cl
InChIKey: AYOYWTKHJZTGNS-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 448.91, ALogP 3.87, HBA 7, HBD 3, PSA 121.28, QED 0.37
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccccc1Cl
InChIKey: VXEFVRXHVQLCES-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.84, ALogP 3.8, HBA 5, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): CCN1CCN(C(=O)Nc2ccccc2OC)CC1.O=C(O)C(=O)O
InChIKey: AVVNRHOMZMOKGN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.34, ALogP 1.86, HBA 3, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O
InChIKey: XHYKMAOYNZZGMU-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 375.43, ALogP 0.61, HBA 8, HBD 1, PSA 113.39, QED 0.61
Compound (SMILES): O=C(COC(=O)c1ccc2ncsc2c1)NC(=O)NCc1ccccc1
InChIKey: OZDOUBOHEXMVBW-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 369.4, ALogP 2.48, HBA 6, HBD 2, PSA 97.39, QED 0.67
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2cccnc2)C1=S
InChIKey: XBWYZBGGJKWPNL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.49, ALogP 2.44, HBA 5, HBD 1, PSA 74.77, QED 0.72
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccco1
InChIKey: PYDJMPCSRXGSBB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 349.44, ALogP 2.81, HBA 6, HBD 2, PSA 80.03, QED 0.67
Compound (SMILES): CC(C1CC1)N(Cc1ccccc1)C(S)=Nc1cccc(C(F)(F)F)c1
InChIKey: WSVCHRPGKDEKFH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.46, ALogP 5.92, HBA 1, HBD 1, PSA 15.6, QED 0.39
Compound (SMILES): Cc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1
InChIKey: WTUOQLDPMLZYGH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.48, ALogP 4.76, HBA 5, HBD 0, PSA 59.23, QED 0.37
Compound (SMILES): CCCC(=O)NC(c1ccc(N(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: HANQQPWMPODWNH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 363.46, ALogP 4.01, HBA 4, HBD 2, PSA 65.46, QED 0.69
Compound (SMILES): CCOCC(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1Cl
InChIKey: VYAKVEYTGCNAGW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.79, ALogP 3.57, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CCN(C(=O)COC(=O)c1nc(O)nc(O)c1N)c1ccccc1
InChIKey: UZYHGPCXMSFTKE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.32, ALogP 0.68, HBA 8, HBD 3, PSA 138.87, QED 0.68
Compound (SMILES): CCc1ccc[n+](-c2[n-]c(=O)sc2C=NN=C(S)Nc2ccccc2)c1
InChIKey: LRLFFVDSXUGEAI-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 10137 nM (pChEMBL 4.989999771118164)
Descriptors: MW 383.5, ALogP 2.64, HBA 4, HBD 2, PSA 71.8, QED 0.23
Compound (SMILES): Cc1cc(C)nc(SSc2nc(C)cc(C)n2)n1
InChIKey: LCTFBIYMAQKHDI-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 278.41, ALogP 3.3, HBA 6, HBD 0, PSA 51.56, QED 0.63
Compound (SMILES): COc1ccc(C(=O)OCc2cc3cccc(C)c3nc2O)cc1
InChIKey: DLYCJGIWRXDLGT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.35, ALogP 3.61, HBA 5, HBD 1, PSA 68.65, QED 0.74
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(C)s2)NC1=S
InChIKey: XTKQPAZINZWJOW-TWGQIWQCSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.36, ALogP 2.13, HBA 3, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(Nc3ccc(Cl)cc3Cl)SC2)c1C
InChIKey: VFYZURXOKYQZCL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.36, ALogP 4.98, HBA 6, HBD 1, PSA 50.91, QED 0.76
Compound (SMILES): CC(C)(C)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: GINHVMYHFYARMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.37, ALogP 3.29, HBA 6, HBD 1, PSA 98.02, QED 0.69
Compound (SMILES): CSCSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(C)=O)=C(C)N1
InChIKey: GULBYXPBXHDDPH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.92, ALogP 4.68, HBA 5, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): CN(C)CCNc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCCC3
InChIKey: SFEJLZAOEZUDOA-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 410.59, ALogP 3.94, HBA 6, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): O=C(NCCCCc1ccccc1)Nc1cccc(F)c1
InChIKey: RFBYKRYDAFKSBO-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  15480 nM (pChEMBL 4.809999942779541)
Descriptors: MW 286.35, ALogP 3.97, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)sc2c1.Cl
InChIKey: FIZWSDFJSFVALJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 542.77, ALogP 5.41, HBA 6, HBD 0, PSA 73.82, QED 0.34