lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: LPEVUOCRHJVJLQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 498.98, ALogP 3.93, HBA 8, HBD 0, PSA 84.97, QED 0.37
Compound (SMILES): CC(=O)N(Cc1ccco1)Cc1cc2cccc(C)c2n2nnnc12
InChIKey: OWOVMVRZICQLAM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.37, ALogP 2.73, HBA 6, HBD 0, PSA 76.53, QED 0.57
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2ccccc2O)CC1
InChIKey: IVKKRWHQCZYHHD-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 = 61464 nM (pChEMBL 4.210000038146973)
Descriptors: MW 409.49, ALogP 4.57, HBA 4, HBD 1, PSA 56.67, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)NC(=S)NCCc1ccccc1
InChIKey: JOVWKOHVYHAYJP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.39, ALogP 2.27, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCOC(=O)c1sc(=S)n(Cc2ccccc2)c1N
InChIKey: LUUPXNBEMVUQRQ-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 294.4, ALogP 3.09, HBA 6, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): Cn1cnnc1Sc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1[N+](=O)[O-]
InChIKey: VQAXMFWLJOPZBJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 510.6, ALogP 3.54, HBA 9, HBD 0, PSA 114.47, QED 0.29
Compound (SMILES): Cc1cccc(N2C(=O)CC(=O)NC2=O)c1
InChIKey: KBLDDZJBNOUYGS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 218.21, ALogP 0.97, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): Nc1ncccc1OCc1ccc(Cl)c(Cl)c1
InChIKey: VOTVZLZLBKYLNJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.13, ALogP 3.55, HBA 3, HBD 1, PSA 48.14, QED 0.93
Compound (SMILES): COc1ccc(NCc2n[n+](CC(=O)c3ccc(Br)cc3)c3n2CCCCC3)cc1.[Br-]
InChIKey: APGWNCFSKMDEGB-UHFFFAOYSA-M
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 470.39, ALogP 4.16, HBA 5, HBD 1, PSA 60.03, QED 0.42
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: VBRVUUDRFWQLLF-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.38, ALogP 2.81, HBA 4, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CSc2ccccn2)cc1
InChIKey: ZUUWEZGIUYLPJH-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 274.35, ALogP 2.82, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccccc3)c2n1
InChIKey: QTDSAVUSLQWHJS-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.37, ALogP 3.19, HBA 6, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ncnc(Cl)c12
InChIKey: OWTBZRBZLBQVFN-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 10652 nM (pChEMBL 4.96999979019165)
Descriptors: MW 271.75, ALogP 3.75, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: NMYZWOBMMAIJOS-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 480.98, ALogP 3.81, HBA 7, HBD 1, PSA 91.32, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)Cn3nc(C)cc3C)cc12
InChIKey: BXPZTXRUOVIUGB-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 461.56, ALogP 4.43, HBA 7, HBD 1, PSA 78.51, QED 0.37
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccccc2)CC1
InChIKey: MPQDFTLAQDFNLN-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 396.45, ALogP 2.39, HBA 6, HBD 0, PSA 79.16, QED 0.58
Compound (SMILES): Fc1ccc(Cn2cccc2C2=NC(c3ccccc3)CO2)cc1
InChIKey: IYGJCRAQCRBRQO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.37, ALogP 4.19, HBA 3, HBD 0, PSA 26.52, QED 0.71
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccccc3n2)c1)C1CC1
InChIKey: HAEJWHHBTJLTBT-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 277.33, ALogP 3.35, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): O=C(O)c1cccc(SSc2cccc(C(=O)O)c2)c1
InChIKey: GFUOAUHUTVPUIJ-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 306.36, ALogP 3.88, HBA 4, HBD 2, PSA 74.6, QED 0.82
Compound (SMILES): CCc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: HZNHGPXENZBRMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.52, ALogP 2.72, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)c(N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1
InChIKey: PSELFROHQVYFMG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.97, ALogP 4.48, HBA 8, HBD 1, PSA 110.24, QED 0.56
Compound (SMILES): O=C1OC(c2ccccc2)=C/C1=C/c1cccs1
InChIKey: DHSHIGJDJUERHQ-XFXZXTDPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.31, ALogP 3.73, HBA 3, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): Cc1ccc(CNc2ncccc2-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: MQSHEINBZPHZIZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 349.82, ALogP 5.46, HBA 4, HBD 1, PSA 50.95, QED 0.53
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: GGYVYFJFBLRNAW-CQSZACIVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.4, ALogP 2.24, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): N#Cc1cccc(NC(=O)CSc2nnc(-c3[nH]nc4ccccc34)o2)c1
InChIKey: RHUARJBVILIQSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.4, ALogP 3.22, HBA 7, HBD 2, PSA 120.49, QED 0.51
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)cc1OC
InChIKey: QXNADJZYGXNBGZ-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 448.59, ALogP 4.79, HBA 5, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): O=c1oc2ccccc2c2oc3cc(O)c(O)cc3c12
InChIKey: RPTGHFLVJUHWET-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 6686.13 nM (pChEMBL 5.170000076293945)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.38
Compound (SMILES): C=CCn1c(=S)[nH]c2scc(-c3ccc(C)o3)c2c1=O
InChIKey: POCJUFFRQYOWGM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.4, ALogP 3.88, HBA 5, HBD 1, PSA 50.93, QED 0.59
Compound (SMILES): CN1C(=O)C(=CNCc2ccco2)C(=O)N(C)C1=O
InChIKey: YSEGPVZUROPKPO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.25, ALogP 0.3, HBA 5, HBD 1, PSA 82.86, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2ccc(O)cc2)C(=O)NNC(=O)c2ccccc2)cc1
InChIKey: GDRQBNXHKOCMCT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 552.59, ALogP 3.46, HBA 6, HBD 5, PSA 145.86, QED 0.2
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CC2)cn1)c1ccccc1Cl
InChIKey: JVDXEZUEYIQVDS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.76, ALogP 3.34, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Nc1ccccc1C(=O)/C=C\c1ccc2c(c1)OCO2
InChIKey: OXADWIWBQNXZSM-ALCCZGGFSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.28, ALogP 2.89, HBA 4, HBD 1, PSA 61.55, QED 0.53
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccc(Nc2ccccc2)cc1
InChIKey: FTUGVGZFGRNLFM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.49, ALogP 4.96, HBA 2, HBD 3, PSA 36.09, QED 0.55
Compound (SMILES): COc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)cc1.Cl
InChIKey: KSYQDPUSCREOIG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.75, ALogP 4.55, HBA 4, HBD 2, PSA 50.72, QED 0.65
Compound (SMILES): COc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1
InChIKey: SLTUBUZMCCFPDR-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 409.44, ALogP 1.86, HBA 6, HBD 0, PSA 89.98, QED 0.3
Compound (SMILES): CCOc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1
InChIKey: RVGBOECHBJOOCJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 28327 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.52, ALogP 3.97, HBA 5, HBD 0, PSA 76.82, QED 0.59
Compound (SMILES): CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3Cc2cccc(C)c2)C1
InChIKey: VCTPGKDZJLQGLO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.6, ALogP 4.14, HBA 7, HBD 0, PSA 73.54, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccco3)o2)cc1
InChIKey: IJLQDYKBTCEVRO-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 375.4, ALogP 2.79, HBA 6, HBD 1, PSA 98.75, QED 0.68
Compound (SMILES): O=C1C2=CC[C@@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@H]3[C@H]2[C@H](O)[C@H]2O[C@H]12
InChIKey: FZKZXLKZJOVZDD-DVJUBFCASA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.3, ALogP 0.73, HBA 5, HBD 1, PSA 87.21, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: OXAPZAHXDUIQQN-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 318.4, ALogP 2.03, HBA 3, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1cccc2ccccc12
InChIKey: JYDMVQYINLDNIM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.44, ALogP 2.46, HBA 3, HBD 2, PSA 36.53, QED 0.85
Compound (SMILES): Cc1ccc(-n2ncc3c(NC4CCCCC4)ncnc32)cc1Cl
InChIKey: XFCVIQCBBFYBJC-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 341.85, ALogP 4.52, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): CCC(C)NC(=O)COC(=O)c1csc2c1CCCC2
InChIKey: JKFZTRZJBNQNCA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.4, ALogP 2.7, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\Nc3ccc(C)cc3)c3ccccc3C2=O)cc1
InChIKey: ACKKTVDGCLNRRZ-HAHDFKILSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 4.64, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): CCCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccco2)cc1
InChIKey: SWKUQMFTWFTAQQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.42, ALogP 1.95, HBA 5, HBD 3, PSA 92.6, QED 0.54
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: AAGIFVFWIBEXDH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.57, ALogP 4.73, HBA 5, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): C=CCOc1cccc(CNc2cccc(C(=O)O)c2)c1
InChIKey: VNJJEXTXMATMPQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 283.33, ALogP 3.56, HBA 3, HBD 2, PSA 58.56, QED 0.76
Compound (SMILES): CCCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: YUKCGXNMEJUUPI-OUKQBFOZSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.36, ALogP 4.62, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): O=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2nc1O)OCCO3)CC1CCCO1
InChIKey: SHWWEGNJMKPDCY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.53, ALogP 3.73, HBA 6, HBD 2, PSA 93.15, QED 0.73
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)COC(=O)Cn3cnc4ccccc43)c2C)cc1
InChIKey: DMMIKXQNMAPFBA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.47, ALogP 3.88, HBA 7, HBD 0, PSA 75.35, QED 0.34
Compound (SMILES): CCOc1ccc(Nc2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)cc1
InChIKey: UIHBSVKNSXVJEK-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 485.98, ALogP 4.97, HBA 9, HBD 1, PSA 98.48, QED 0.36
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZYJZLAXVSMTILY-AGTZDRRXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 576.69, ALogP 7.01, HBA 5, HBD 2, PSA 93.73, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4cccnc4s3)cc2)cc1
InChIKey: SZAIMBCSVDEGKD-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 410.48, ALogP 3.26, HBA 6, HBD 2, PSA 115.04, QED 0.54
Compound (SMILES): CCc1ccc(OCC(=O)NCC(c2ccc(Cl)cc2)N2CCOCC2)cc1
InChIKey: JZIBMKXREAGNSJ-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 402.92, ALogP 3.47, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1)oc1ccccc12
InChIKey: LEAZZHIYDPJSQA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.37, ALogP 5.06, HBA 5, HBD 1, PSA 94.61, QED 0.4
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1Cc1ccco1
InChIKey: YBKLKWYMYDVXFJ-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 383.44, ALogP 3.84, HBA 6, HBD 0, PSA 76.82, QED 0.53
Compound (SMILES): CC1=C(C)CC(C(=O)Nc2cccc(Cl)c2)C(C(=O)O)C1
InChIKey: KOTAEYIGZGZJQW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.78, ALogP 3.73, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): COc1ccc(C(=O)n2ncc(C#N)c2N)cc1
InChIKey: WUANWHWUHPZKMS-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  194.66 nM (pChEMBL 6.710999965667725)
Descriptors: MW 242.24, ALogP 1.03, HBA 6, HBD 1, PSA 93.93, QED 0.85
Compound (SMILES): Cl.O=C(CNC1=NCCC1)c1ccc(Cl)cc1
InChIKey: ZUBWKGCKVQTIGT-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 236.7, ALogP 2.3, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): COc1cc(OC)c(OC)cc1CN(C)CCc1ccccn1.O=C(O)C(=O)O
InChIKey: HFIXKVZQHKGIMW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.4, ALogP 2.78, HBA 5, HBD 0, PSA 43.82, QED 0.75
Compound (SMILES): CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)(C)C)C3CCCC3)N2C=C1
InChIKey: ATCGIFSAGCGQQH-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 400.52, ALogP 2.54, HBA 4, HBD 1, PSA 82.08, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)n2nc(-n3cccc3)c3c(C)cc(C)nc32)cc1
InChIKey: MPJFPMGTIBHLQS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 330.39, ALogP 3.84, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): CCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIKey: XINGSAULAAIMJY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.31, ALogP 4.27, HBA 5, HBD 1, PSA 90.7, QED 0.59
Compound (SMILES): CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(CCC#N)c2n1
InChIKey: HUUHVCNDLTUQJI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.42, ALogP 2.69, HBA 8, HBD 1, PSA 101.42, QED 0.58
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCN(C)C)c2n1
InChIKey: BHICWTKRAIUMFK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.47, ALogP 2.2, HBA 7, HBD 0, PSA 59.31, QED 0.69
Compound (SMILES): COc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1OC
InChIKey: SNIVTDKXHNRTHM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.37, ALogP 3.52, HBA 5, HBD 0, PSA 57.53, QED 0.79
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc2c(=O)[nH]c3ccccc3c2s1
InChIKey: UPMNXBIIYKAPRN-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 354.82, ALogP 4.65, HBA 3, HBD 2, PSA 61.96, QED 0.55
Compound (SMILES): C=CCNC(=S)Nc1ccc2nsnc2c1
InChIKey: POWSCUSRTQLTBY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 250.35, ALogP 2.16, HBA 4, HBD 2, PSA 49.84, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3/NC(=O)NC3=O)o2)cc1[N+](=O)[O-]
InChIKey: WJRKIEZGSVCANQ-YRNVUSSQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.27, ALogP 2.34, HBA 5, HBD 2, PSA 114.48, QED 0.39
Compound (SMILES): Cc1cc(O)nc(SCc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1
InChIKey: FNJBIOBAMRNKJG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.33, ALogP 2.57, HBA 7, HBD 2, PSA 117.83, QED 0.33
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2
InChIKey: DOMYRWFGLHVXKS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.5, ALogP 3.23, HBA 4, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)nc1-c1ccccc1
InChIKey: WZFYTSXHTCQNFK-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 468.56, ALogP 5.64, HBA 7, HBD 1, PSA 90.11, QED 0.31
Compound (SMILES): CCCOC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCCCC2)cc1
InChIKey: KZCDSFPXJNEPCM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.48, ALogP 2.33, HBA 8, HBD 0, PSA 90.21, QED 0.53
Compound (SMILES): O=c1oc2cc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCCC2
InChIKey: OUWDCLZGWFYYQH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.33, ALogP 5.39, HBA 5, HBD 0, PSA 82.58, QED 0.33
Compound (SMILES): Cc1ccccc1OCC(O)CN1CCN(CC(O)COc2ccccc2C)CC1
InChIKey: DMEZKSJENAMQBF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y1: cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1697 (Screening assay (NPY-Y1 agonists).)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 414.55, ALogP 2.1, HBA 6, HBD 2, PSA 65.4, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(-c3ccccc3F)nc3ccccc23)c1
InChIKey: RUQRRUCVPJNESH-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 = 10 nM (pChEMBL 8)
Descriptors: MW 372.4, ALogP 5.14, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)c(O)nc2c1
InChIKey: MMGHFCNQTWSCEP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.58, ALogP 4.4, HBA 8, HBD 1, PSA 83.2, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: FZFFTCXHYOEUBD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.53, ALogP 3.06, HBA 6, HBD 0, PSA 76.78, QED 0.63
Compound (SMILES): O=C(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIKey: XUDQSFMBCQRHAX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  60290 nM (pChEMBL 4.21999979019165)
Descriptors: MW 289.33, ALogP 4.85, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): Cc1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCCC3)o1
InChIKey: DBYIIROKSMZQIC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.41, ALogP 3.42, HBA 5, HBD 2, PSA 95.14, QED 0.75
Compound (SMILES): CN(c1ccc(C(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1
InChIKey: NLLSQEYDDBZKRB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.46, ALogP 3.14, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): O=c1c2nnn(Cc3ccc(Cl)cc3)c2ncn1Cc1ccc(F)cc1
InChIKey: YGIIQGAKTHBVPY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.79, ALogP 2.88, HBA 6, HBD 0, PSA 65.6, QED 0.55
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(Cl)cc2Br)CC1
InChIKey: ZMOYIBBWQJCSQK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 352.68, ALogP 3.52, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): CCCCNc1nc2ccccc2[nH]1
InChIKey: OKKUCNXCFWODOE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QX29
Assay: Inhibition of mouse TRPC5 expressed in HEK293 cells co-expressing mu-opioid receptor assessed as reduction in DAMGO-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 189.26, ALogP 2.77, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(Cl)c2nc(-c3ccccc3)cn2c1
InChIKey: ATHNSQRFCXRPMB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.68, ALogP 4.67, HBA 2, HBD 0, PSA 17.3, QED 0.64
Compound (SMILES): FC(F)Sc1ccc(-[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1.[Br-]
InChIKey: ITGQQZHDMHYXLF-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.87, ALogP 5.35, HBA 2, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): Cc1[nH]cnc1CSCc1ccc(Cl)cc1.Cl
InChIKey: WKKHCWQWTZCZAE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.77, ALogP 3.8, HBA 2, HBD 1, PSA 28.68, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SC)n2)cc1
InChIKey: UUQRLZXBELSHGP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.45, ALogP 5.03, HBA 5, HBD 0, PSA 55.14, QED 0.6
Compound (SMILES): O=C(COc1cccc(-n2cnnn2)c1)Nc1ccccc1
InChIKey: HURKKPSRCVCWTB-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  38237 nM (pChEMBL 4.418000221252441)
Descriptors: MW 295.3, ALogP 1.68, HBA 6, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): CN1CC2=Cc3ccccc3OC23Oc2ccccc2C=C3C1
InChIKey: AEYQPEUDXAQAFL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.36, ALogP 3.58, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): Cl.c1ccc2c(c1)CN1CCCC1=N2
InChIKey: KTCXMTWSISEJFZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 172.23, ALogP 2.33, HBA 2, HBD 0, PSA 15.6, QED 0.59
Compound (SMILES): Cc1cccc2cc(C#N)c(SCC#N)nc12
InChIKey: WPRPGXZNPZZORT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.3, ALogP 3.03, HBA 4, HBD 0, PSA 60.47, QED 0.76
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O
InChIKey: BKZLDMGDYXUSKF-XNTDXEJSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.45, ALogP 3.09, HBA 7, HBD 0, PSA 81.5, QED 0.58
Compound (SMILES): COc1ccc(CCN2C(S)=NC3CC2(C)Oc2ccc([N+](=O)[O-])cc23)cc1OC
InChIKey: TXMIREQOUMZOEL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.5, ALogP 4, HBA 7, HBD 1, PSA 86.43, QED 0.42