lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccccc1N=C(S)NN(Cc1ccccc1)c1ccccc1
InChIKey: MYJSZVZCIZXXGZ-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 375.54, ALogP 5.94, HBA 2, HBD 2, PSA 27.63, QED 0.24
Compound (SMILES): CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccc(C)cc1
InChIKey: CXYBCMWLQRVUSX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.4, ALogP 4.1, HBA 5, HBD 1, PSA 83.6, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(O)c(N=NC(S)=NCC3CCCO3)c2c1
InChIKey: MMQIWRZEEWTZDF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.37, ALogP 3.33, HBA 6, HBD 3, PSA 125.47, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)c2cnc3ccccc3n2)cc1
InChIKey: RGXQURWAQNHJPC-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 300.34, ALogP 2.47, HBA 5, HBD 0, PSA 69.15, QED 0.74
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccc(OC)cc3o2)c1
InChIKey: GUHXVSRRBMHSSC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: CJHNUDNLJFQKSY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.52, ALogP 3.52, HBA 5, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): CCOC(=O)C1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIKey: LHSFABKSUGCJKP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.4, ALogP 3.32, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): Cl.Nc1ccc2[nH]cnc2c1
InChIKey: JBBDFXOCBQKHMN-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2923 nM (pChEMBL 5.53000020980835)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): Nc1ccc2nc(-c3ccccc3)sc2c1
InChIKey: KRLJYUSJAVJLTM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): CCCCN(C(=O)NC(=O)Nc1nc2ccc(OC)cc2s1)S(C)(=O)=O
InChIKey: JZOIPTZQZZNVQP-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 400.48, ALogP 2.61, HBA 7, HBD 2, PSA 117.7, QED 0.77
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCCO2
InChIKey: LKWVQGSCQRYJRE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 338.41, ALogP 3.7, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cccnc1
InChIKey: KSWOZZBWAAACRD-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 21428 nM (pChEMBL 4.670000076293945)
Descriptors: MW 420.9, ALogP 3.95, HBA 4, HBD 1, PSA 65.54, QED 0.69
Compound (SMILES): COc1ccc(-c2cnc(N)nc2-c2ccc(OC)cc2O)cc1
InChIKey: CKQBIKHXMSBFTE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.35, ALogP 3.12, HBA 6, HBD 2, PSA 90.49, QED 0.77
Compound (SMILES): CC(=O)c1cc(C#N)c(NCc2cc(-c3ccccc3)no2)nc1C
InChIKey: CQTNLKNNUSTTPN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 332.36, ALogP 3.73, HBA 6, HBD 1, PSA 91.81, QED 0.72
Compound (SMILES): Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: NNHLMYHULOANBF-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 485.33, ALogP 5.49, HBA 7, HBD 1, PSA 91.41, QED 0.4
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21
InChIKey: OVVAODHWDCPJBA-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 395.85, ALogP 1.83, HBA 8, HBD 1, PSA 99.73, QED 0.72
Compound (SMILES): Cc1cc(C)cc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1
InChIKey: NOUPIECGVFNXEQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 487.61, ALogP 4, HBA 7, HBD 2, PSA 108.52, QED 0.43
Compound (SMILES): Cn1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c2ccccc21
InChIKey: KLRBDTKKXWMEAU-YVLHZVERSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 427.94, ALogP 4.38, HBA 5, HBD 1, PSA 54.34, QED 0.5
Compound (SMILES): Br.Cc1ccc(SCc2cn3c(C)csc3n2)cc1
InChIKey: JUMMMUOBOAORKJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.41, ALogP 4.3, HBA 4, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): Oc1nc2c(-c3ccccc3F)nnn2c2ccccc12
InChIKey: MPDCIGNJIGSGIR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.26, ALogP 2.79, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): Nc1nc(SCc2ccc(Cl)cc2Cl)nc2nc3c(cc12)CCCC3
InChIKey: SWSLEYJUZUJRMR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.33, ALogP 5.08, HBA 5, HBD 1, PSA 64.69, QED 0.5
Compound (SMILES): CCc1ccc(NC(=O)N2CCN(c3nnc(C)c4c(C)n(-c5ccc(Cl)cc5)nc34)CC2)cc1
InChIKey: NWBFKLIMERXVBG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.01, ALogP 5, HBA 6, HBD 1, PSA 79.18, QED 0.44
Compound (SMILES): Cc1[nH]c2ccccc2c1C(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: RWRFCOMBTMHJRV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.45, ALogP 4.35, HBA 3, HBD 2, PSA 42.5, QED 0.68
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)O)sc2n1
InChIKey: ZAYBTAGWQGMXRC-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 305.4, ALogP 3.24, HBA 5, HBD 1, PSA 66.32, QED 0.92
Compound (SMILES): Cc1cc(NC(=O)c2cccc(F)c2)ncc1NC(=O)c1ccco1
InChIKey: QZSMVYNLYAZMOV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.33, ALogP 3.63, HBA 4, HBD 2, PSA 84.23, QED 0.76
Compound (SMILES): CC(C)COCc1ccc(O)c2ncccc12
InChIKey: MNOCWVILUCHHQF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 231.29, ALogP 3.11, HBA 3, HBD 1, PSA 42.35, QED 0.88
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: JDITUEKLIANXBF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.56, ALogP 3.58, HBA 6, HBD 1, PSA 93.63, QED 0.48
Compound (SMILES): Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
InChIKey: MPIPASJGOJYODL-SFHVURJKSA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.14, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIKey: INWDNTJIXXOCCG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 513.48, ALogP 6.27, HBA 2, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): O=C1/C(=C\c2ccco2)SC(=S)N1C1CCS(=O)(=O)C1
InChIKey: GXKQTSQNBJJWKH-UXBLZVDNSA-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 329.42, ALogP 1.67, HBA 6, HBD 0, PSA 67.59, QED 0.61
Compound (SMILES): CCc1cc(=O)oc2cc(OCc3nn[nH]n3)ccc12
InChIKey: FFVSZRXZTNWTFS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.26, ALogP 1.45, HBA 6, HBD 1, PSA 93.9, QED 0.72
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccc(Cl)cc2c1=O
InChIKey: HHJZZYDUATZVDL-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 434.93, ALogP 3.13, HBA 7, HBD 2, PSA 107.08, QED 0.34
Compound (SMILES): COc1ccc(C2=CSC3=NNC4(CCCCC4)NN23)cc1
InChIKey: KPOZAKDJKHXBLG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.43, ALogP 3.08, HBA 6, HBD 2, PSA 48.89, QED 0.88
Compound (SMILES): O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2
InChIKey: VLKOAELKWGYOFD-HZFANCAJSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.64, ALogP 6.2, HBA 2, HBD 2, PSA 31.82, QED 0.25
Compound (SMILES): CCCCC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
InChIKey: HDOIPCLEKCEANF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.46, ALogP 4.61, HBA 1, HBD 2, PSA 44.89, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)C(NC(=O)c2ccco2)N2CCOCC2)cc1
InChIKey: NNXVDDORYDTIQP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.37, ALogP 1.86, HBA 5, HBD 1, PSA 71.78, QED 0.85
Compound (SMILES): N#C/C(=C\c1ccc(N2CCCCC2)o1)C(=O)Nc1cccc(Br)c1
InChIKey: QUJQLUTXEQLFFW-SDNWHVSQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.28, ALogP 4.58, HBA 4, HBD 1, PSA 69.27, QED 0.6
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C
InChIKey: QJZRVRVZRIXGMR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.29, ALogP 2.85, HBA 5, HBD 1, PSA 68.9, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(NC2CCCC2)cc1
InChIKey: CBVVMRGBJNMFOX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 206.24, ALogP 2.95, HBA 3, HBD 1, PSA 55.17, QED 0.61
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1
InChIKey: WRKXYSBCBNKMFO-OUIFVKKZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 584.42, ALogP 4.66, HBA 8, HBD 1, PSA 109.39, QED 0.38
Compound (SMILES): COCC1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1
InChIKey: ATUPXQYNNLNFDW-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 381.43, ALogP 3.3, HBA 6, HBD 0, PSA 77.69, QED 0.65
Compound (SMILES): CCCCN1C=C(C(=O)OC)C(c2ccccc2Cl)C(C(=O)OC)=C1
InChIKey: KWQFBVOMRRTIHS-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.84, ALogP 3.65, HBA 5, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): COc1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: FAVSWEOYCAVDBX-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 280.33, ALogP 2.68, HBA 5, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1
InChIKey: PVDURTNBZHFOMA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.52, ALogP 2.83, HBA 5, HBD 4, PSA 99.33, QED 0.44
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1
InChIKey: KMDMLBGEGIYWMJ-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 449.56, ALogP 4.63, HBA 6, HBD 1, PSA 64.74, QED 0.4
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nc3ncccc3o2)cc1
InChIKey: UHHCEJUOQNMFNX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PubChem BioAssay. Dose response for HTS for Beta-2AR agonists via FAP method from Powderset1. (Class of assay: confirmatory) 
Measurement: EC50 = 7.911 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.87, ALogP 5.27, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): Cc1ccc(-c2nc3ccccc3nc2NN)cc1
InChIKey: BQRXDBJVCLGZGP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.31, ALogP 2.89, HBA 4, HBD 2, PSA 63.83, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F
InChIKey: DIWXLDADNWFYOC-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.77, ALogP 5.32, HBA 2, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3ccccc3C#N)cc12
InChIKey: YQVONNWASKJRHU-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.39, ALogP 4.4, HBA 5, HBD 0, PSA 65.95, QED 0.55
Compound (SMILES): FC(F)(F)c1cccc(-c2cc3ccccc3nc2N2CCCC2)c1
InChIKey: UEIYVLXALVWVFK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3599 nM (pChEMBL 5.440000057220459)
Descriptors: MW 342.36, ALogP 5.52, HBA 2, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): COc1cccc(-n2c(SCC(N)=O)nc3c4ccccc4nc-3c2O)c1
InChIKey: CQXQKLWYVHXCRW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.43, ALogP 2.82, HBA 7, HBD 2, PSA 103.26, QED 0.41
Compound (SMILES): Cn1cc(Cl)c(C(=O)Nc2nc3ccc(Cl)cc3s2)n1
InChIKey: MSGMQQAQFQRZBS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 327.2, ALogP 3.59, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIKey: FQGAOUZLMHHXJR-AQTBWJFISA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4862 nM (pChEMBL 5.309999942779541)
Descriptors: MW 456.55, ALogP 4.01, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): Cc1cccc(C(=O)Oc2cccc3c(O)cccc23)c1
InChIKey: WNUUQNXDKTTWAN-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 278.31, ALogP 4.07, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccco2)n1
InChIKey: GGPZBQOZPGJFQA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.32, ALogP 4.07, HBA 6, HBD 0, PSA 74.18, QED 0.56
Compound (SMILES): Br.Cc1nc2ncccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: CZBQUJBVPFVFOK-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  48900 nM (pChEMBL 4.310999870300293)
Descriptors: MW 323.38, ALogP 3.61, HBA 7, HBD 2, PSA 75.34, QED 0.56
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1
InChIKey: USKUFPIZNUIYMV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 363.35, ALogP 1.62, HBA 7, HBD 0, PSA 99.21, QED 0.74
Compound (SMILES): CN(C)C=O.O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: AFESFZWSOGZXGN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 561.66
Compound (SMILES): COc1ccc(N2CCN(C(=O)CC(NC(N)=O)c3cccc(Oc4ccccc4)c3)CC2)cc1
InChIKey: GQVAZRPTIDECAW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.56, ALogP 3.94, HBA 5, HBD 2, PSA 97.13, QED 0.52
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccccc1F
InChIKey: YWWNWWVJOHGWQH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.32, ALogP 5.03, HBA 3, HBD 1, PSA 55.13, QED 0.56
Compound (SMILES): O=C(c1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2)N1CCOCC1
InChIKey: XVZBPXBDSCNAQE-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 421.89, ALogP 3.46, HBA 6, HBD 1, PSA 72.28, QED 0.7
Compound (SMILES): Cc1ccc(C2OC34CCCCCC3C(C#N)(C(=N)O4)C2(C#N)C#N)cc1
InChIKey: PKDKTLASUVQSFI-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 360.42, ALogP 3.89, HBA 6, HBD 1, PSA 113.68, QED 0.82
Compound (SMILES): C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(OC)c3)n2)s1
InChIKey: KMTYKFYBFTYTBT-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 400.53, ALogP 5.23, HBA 7, HBD 2, PSA 76.14, QED 0.51
Compound (SMILES): c1cc(CSSCc2ccncc2)ccn1
InChIKey: DAVWLGVBAUGEOK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 248.38, ALogP 3.56, HBA 4, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): CCCCCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Br-]
InChIKey: MWNRMKMARLMNCD-UHFFFAOYSA-M
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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.61, ALogP 4.81, HBA 3, HBD 0, PSA 35.53, QED 0.28
Compound (SMILES): O=C(O)CSc1ccnc2cc(Cl)ccc12
InChIKey: YFWVKWISZZSPFR-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate preincubated for 5 mins followed by substrate addition measured every 17 secs for 20 mins by microplate reader analysis
Measurement: IC50 = 205000 nM (pChEMBL 3.690000057220459)
Descriptors: MW 253.71, ALogP 3.06, HBA 3, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: GTYKXMLYMBFQOT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.89, ALogP 3.04, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CCOC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N/C(C)=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: UEPVEQWUZJXOKB-GGGSOPIKSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 635.68, ALogP 7.32, HBA 7, HBD 2, PSA 102.69, QED 0.11
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YDPGZXGMSMKYGF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.93, ALogP 3.74, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCCSc1nsc(NC(=O)Nc2ccc(F)cc2F)n1
InChIKey: NMAWSBAETPOPLS-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 330.39, ALogP 3.96, HBA 5, HBD 2, PSA 66.91, QED 0.81
Compound (SMILES): Oc1ccc2ccccc2c1N=Nc1ccc(F)cc1
InChIKey: IVVQQRFRRJBPRA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  16234 nM (pChEMBL 4.789999961853027)
Descriptors: MW 266.28, ALogP 5.1, HBA 3, HBD 1, PSA 44.95, QED 0.64
Compound (SMILES): Cc1ccc(SC(CC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIKey: VUQMMHIDUHPXGY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 356.49, ALogP 5.11, HBA 3, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc2nsnc12
InChIKey: UMZPPNNPAALTJR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.82, ALogP 4.56, HBA 6, HBD 1, PSA 80.91, QED 0.57
Compound (SMILES): COc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)cc1
InChIKey: RVKMFYITESTEIC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 486.59, ALogP 5.06, HBA 5, HBD 1, PSA 71.77, QED 0.33
Compound (SMILES): Oc1ccc(-c2nnc(SCC3CCCCC3)o2)cc1
InChIKey: LRDNGSXVYASVJI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.39, ALogP 4.11, HBA 5, HBD 1, PSA 59.15, QED 0.86
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1
InChIKey: WDCNLMYFWMSABR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1180 nM (pChEMBL 5.927999973297119)
Descriptors: MW 429.9, ALogP 4.97, HBA 4, HBD 1, PSA 92.55, QED 0.52
Compound (SMILES): CN(C)c1ccc2nonc2c1N
InChIKey: ZZSBFYCJHLWUNQ-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 178.19, ALogP 0.87, HBA 5, HBD 1, PSA 68.18, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)NCc3ccco3)noc1-2
InChIKey: GRMKQVYZGOURPI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.34, ALogP 2.97, HBA 5, HBD 1, PSA 77.5, QED 0.8
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1ccccc1)c1cccs1
InChIKey: YCJVXBXUNFUQPF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.41, ALogP 4.12, HBA 5, HBD 1, PSA 70.75, QED 0.69
Compound (SMILES): C=CCn1c(S)nnc1-c1ccc2[nH]c(C)c(C)c2c1
InChIKey: UVDNXJZOYWXFEU-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 284.39, ALogP 3.52, HBA 4, HBD 2, PSA 46.5, QED 0.57
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccc(Br)cc4c3=O)CC2)cc1
InChIKey: MDDIGFZNDXLGTC-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 513.39, ALogP 2.78, HBA 6, HBD 1, PSA 95.48, QED 0.51
Compound (SMILES): COc1cc(NC2=Nc3cccc4cccc2c34)cc(OC)c1OC
InChIKey: XEGZRSQVJYHWQT-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  68800 nM (pChEMBL 4.1620001792907715)
Descriptors: MW 334.38, ALogP 4.37, HBA 5, HBD 1, PSA 52.08, QED 0.77
Compound (SMILES): O=C(CSc1nc2cc3ccccc3cc2[nH]1)Nc1cccc(C(F)(F)F)c1
InChIKey: QIOGVTFYKPCLFE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.41, ALogP 5.47, HBA 3, HBD 2, PSA 57.78, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIKey: SSDQOVPZUQVMJA-IBGZPJMESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 529.64, ALogP 4.17, HBA 7, HBD 4, PSA 151.51, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: BHEFHSCQSORRQM-KBPBESRZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.55, ALogP 2.36, HBA 7, HBD 3, PSA 139.48, QED 0.51
Compound (SMILES): CCOc1ccc(CN2CCN(c3cc(C)nc4c5c(C)cc(C)nc5nn34)CC2)cc1
InChIKey: ZRKUXBWFMBPENX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.56, ALogP 3.92, HBA 7, HBD 0, PSA 58.79, QED 0.48
Compound (SMILES): Cc1cc(N2CCOCC2)nc(NCc2ccccc2)n1
InChIKey: SYFZLTOPWKTKAX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.36, ALogP 2.23, HBA 5, HBD 1, PSA 50.28, QED 0.93
Compound (SMILES): COC1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C/C(C)C(O)[C@@H](C)C(O)C(C)[C@@H](OC(C)=O)C1C
InChIKey: NZCRJKRKKOLAOJ-KWAVSSAWSA-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 785.89, ALogP 6.16, HBA 13, HBD 5, PSA 198.38, QED 0.11
Compound (SMILES): CCOC(=O)C1=C(Cc2ccc(C)cc2)C(=O)c2ccccc2C1=O
InChIKey: BPOJTSJPTIZJSW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 7037 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.37, ALogP 3.48, HBA 4, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: YCNUSBREZUWZEV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.13, ALogP 4.03, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12
InChIKey: WVAYNWNBGPUATF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.24, ALogP 2.91, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=S)[nH]c3c2)CC1
InChIKey: YJNYMVSEUUODFE-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 = 29759 nM (pChEMBL 4.53000020980835)
Descriptors: MW 470.6, ALogP 3.86, HBA 6, HBD 1, PSA 87.64, QED 0.53
Compound (SMILES): CCOc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1
InChIKey: HKJRIKJIVTYNNB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.29, ALogP 2.7, HBA 5, HBD 1, PSA 64.35, QED 0.68
Compound (SMILES): Cc1cc(C[n+]2ccccc2)c2nsnc2c1.[Cl-]
InChIKey: ZSFAJULHEUCEHA-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.33, ALogP 2.34, HBA 3, HBD 0, PSA 29.66, QED 0.65
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)SC2=S)cc1
InChIKey: USOVNWYDGHTMKI-JAIQZWGSSA-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 = 1557.94 nM (pChEMBL 5.809999942779541)
Descriptors: MW 485.97, ALogP 5.71, HBA 6, HBD 1, PSA 79.98, QED 0.35
Compound (SMILES): CCOC(=O)CC(=O)CSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1
InChIKey: DSILYYSWCZECAP-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 388.45, ALogP 2.29, HBA 7, HBD 1, PSA 105.49, QED 0.54