lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(COC(=O)c2[nH]c(C)c(C(C)=O)c2C)o1
InChIKey: QOGPCCHEQXERHZ-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 319.31, ALogP 2.57, HBA 6, HBD 1, PSA 98.6, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CSC3)cc1
InChIKey: NCAYSKKPHVQSBS-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 9914 nM (pChEMBL 5)
Descriptors: MW 303.34, ALogP 3.06, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): Cc1cc(C)c2c(CC(=O)N(Cc3ccc(N(C)C)cc3)Cc3ccco3)coc2c1
InChIKey: UATNDTUULLPNOB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.52, ALogP 5.48, HBA 4, HBD 0, PSA 49.83, QED 0.4
Compound (SMILES): O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1cccc2ccccc12
InChIKey: KJVIHBJOUTXHDU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.47, ALogP 4.29, HBA 7, HBD 1, PSA 119.27, QED 0.37
Compound (SMILES): COc1ccc(-n2nc3c(N4CCC(C(=O)NCc5cccc(C)c5)CC4)nnc(C)c3c2C)cc1
InChIKey: HFASLYFPYMGHFV-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 484.6, ALogP 4.28, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN1CCc2ccccc2C1
InChIKey: CIEDSXFMNWPPIM-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 60020 nM (pChEMBL 4.21999979019165)
Descriptors: MW 324.38, ALogP 2.47, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: PPMGKZIZBSBADP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using methylated H3 peptide as substrate by chemiluminescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 287.25, ALogP 0.18, HBA 7, HBD 0, PSA 82.67, QED 0.64
Compound (SMILES): CN(C)c1nc(SCCOC(=O)c2ccccc2)nc(N(C)C)n1
InChIKey: UHCGLPIIAIQGKU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.44, ALogP 1.95, HBA 8, HBD 0, PSA 71.45, QED 0.43
Compound (SMILES): CCCn1c(C)nc2c(N(CCN(C)C)Cc3ccccc3)nc(C)nc21
InChIKey: CEGWGCWLMYDGOI-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 366.51, ALogP 3.42, HBA 6, HBD 0, PSA 50.08, QED 0.61
Compound (SMILES): CCn1nnnc1NCc1ccc(N2CCCC2)cc1
InChIKey: MZLMUWWBEKIWRY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.36, ALogP 1.91, HBA 6, HBD 1, PSA 58.87, QED 0.9
Compound (SMILES): COc1cc2c(C)nc3onc(-c4ccccc4)c3c2cc1OC
InChIKey: MNCMTBVYTPCLSJ-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 320.35, ALogP 4.37, HBA 5, HBD 0, PSA 57.38, QED 0.56
Compound (SMILES): CCc1nnc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)s1
InChIKey: BRCWUDRAGFYNKC-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 387.53, ALogP 4.2, HBA 7, HBD 2, PSA 93.79, QED 0.7
Compound (SMILES): CCOc1c(Cl)cc(CNc2ccc(N3CCCC3)cc2)cc1OC
InChIKey: RIFAGEDURJEQIZ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 37694 nM (pChEMBL 4.420000076293945)
Descriptors: MW 360.89, ALogP 4.96, HBA 4, HBD 1, PSA 33.73, QED 0.76
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIKey: GZXSVNPTIUQBIB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 336.25, ALogP 4.59, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): CNC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc23)cc1
InChIKey: VWMVTVCWLFACLP-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 475.57, ALogP 3.96, HBA 6, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1-c1nnc(SCc2ccccc2Cl)o1)c1ccccc1
InChIKey: MBJUKGRGIIVMRL-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 421.91, ALogP 5.93, HBA 5, HBD 1, PSA 68.02, QED 0.39
Compound (SMILES): Cc1ccc(Nc2nc(C(N)=O)c(NC(=O)c3ccccc3Br)s2)cc1
InChIKey: SOEIWSYXAFQRMK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 431.32, ALogP 4.31, HBA 5, HBD 3, PSA 97.11, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: FGURRCYDLTYTJQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 3859 nM (pChEMBL 5.409999847412109)
Descriptors: MW 263.3, ALogP 3.26, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(CP(=O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O
InChIKey: LTMQFVGLPNLBBZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.53, ALogP 6.5, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(C)N(Cc1ccccc1)C(S)=Nc1ccc(OC(F)F)cc1
InChIKey: UVKXUOBABZMSIX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.43, ALogP 5.12, HBA 2, HBD 1, PSA 24.83, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(SCC(=O)Nc2ccc(N(C)C)cc2)nc1N
InChIKey: ZCODGJPZLHFFDY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.5, ALogP 2.7, HBA 8, HBD 2, PSA 97.55, QED 0.56
Compound (SMILES): Cn1c(CCN2CCOCC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21
InChIKey: MQYGHYDLLLVMIG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.92, ALogP 3.12, HBA 6, HBD 1, PSA 68.62, QED 0.63
Compound (SMILES): CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
InChIKey: GVYUAJWHAXPHER-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.48, ALogP 3.53, HBA 5, HBD 1, PSA 81.91, QED 0.72
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)C[S+]([O-])C2
InChIKey: PNQKENDTPBNCAU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.59, ALogP 2.44, HBA 6, HBD 1, PSA 107.36, QED 0.72
Compound (SMILES): COCCn1c(SCC(=O)c2ccc(F)cc2)nnc1C(C)C
InChIKey: BFZOLLHITAWOTL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 337.42, ALogP 3.16, HBA 6, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: WDDMDYBPCMTPSP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.92, ALogP 5.69, HBA 4, HBD 0, PSA 58.7, QED 0.41
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)C2c2ccccc2F)cc1C
InChIKey: WUFDHUTXBVGMFP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.48, ALogP 5.1, HBA 5, HBD 1, PSA 79.73, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIKey: WSRPJNIWZJGTDS-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 280.37, ALogP 3.85, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1cccc(Br)c1
InChIKey: UZNIJYMXPNLEQL-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 401.31, ALogP 4.01, HBA 6, HBD 1, PSA 60.33, QED 0.62
Compound (SMILES): CCCCCCOc1ccc(OC(=O)c2ccncc2)cc1
InChIKey: ZDPXTSIEKDPRNT-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 299.37, ALogP 4.26, HBA 4, HBD 0, PSA 48.42, QED 0.41
Compound (SMILES): Cc1cccc2cc(CN(Cc3nnnn3Cc3ccco3)C3CCCC3)c3nnnn3c12
InChIKey: PYSYFCFUONOGLQ-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 443.52, ALogP 3.16, HBA 10, HBD 0, PSA 103.06, QED 0.38
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2nc(-c3ccccc3)c[nH]2)c1
InChIKey: FOMWPESCEKBBAJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.45, ALogP 3.77, HBA 4, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): O[C@@H]1[C@H](O)[C@H]2[C@@H](O)CCN2C[C@@H]1O
InChIKey: JDVVGAQPNNXQDW-YOWKYNACSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 189.21, ALogP -2.48, HBA 5, HBD 4, PSA 84.16, QED 0.34
Compound (SMILES): Cn1c(-c2cccc(OCc3ccccc3)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: MLYJUXFRTBNDRB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.49, ALogP 3.72, HBA 6, HBD 1, PSA 81.91, QED 0.44
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5cccnc5)cc34)c2c1
InChIKey: GRMIDXUPMOYGMU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.47, ALogP 4.84, HBA 5, HBD 2, PSA 75.72, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(OCC(=O)Nc2sccc2C(N)=O)c1
InChIKey: RFSBDHWXXYQFOZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.37, ALogP 1.82, HBA 5, HBD 3, PSA 110.52, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: ARZKVNRRXHWQDS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.41, ALogP 2.61, HBA 5, HBD 1, PSA 74.77, QED 0.85
Compound (SMILES): CC1=CC(C)(C)[N+](C)(C)c2ccc(C)cc21.[I-]
InChIKey: IKZXFCBZVZZTIH-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 216.35, ALogP 3.76, HBA 0, HBD 0, PSA 0, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1cc2sc3ccccc3c2s1
InChIKey: LRYYTVIRDAICBP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.43, ALogP 4.6, HBA 3, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1sc(NC(=O)C2CC=CCC2C(=O)O)c(C(=O)OC(C)C)c1C
InChIKey: AGSXEMJMVQQVRA-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 24120 nM (pChEMBL 4.619999885559082)
Descriptors: MW 365.45, ALogP 3.54, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): CC(=O)Oc1ccccc1/C=C/c1nc2ccccc2c(=O)o1
InChIKey: RGKCDMDLYUUHKL-ZHACJKMWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 5309 nM (pChEMBL 5.28000020980835)
Descriptors: MW 307.31, ALogP 3.28, HBA 5, HBD 0, PSA 69.4, QED 0.55
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1
InChIKey: AZZXFSGIRVTSMC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.35, ALogP 5.04, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): COc1ccc(NC2=C3CCCC=C3N(c3ccc(OC)cc3)C2=O)cc1
InChIKey: AFKDBDXSDYBNSN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.43, ALogP 4.48, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): COc1ccc(CNCc2cn(-c3cccc(F)c3)nc2-c2ccc(C)o2)cc1
InChIKey: DAZYIJQTGFOXHB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 391.45, ALogP 4.88, HBA 5, HBD 1, PSA 52.22, QED 0.49
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)s2)cc1OC
InChIKey: ZHTTWWPSNFEADE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.5, ALogP 0.53, HBA 12, HBD 1, PSA 135.16, QED 0.41
Compound (SMILES): COCCCNC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: FWIFVJBDQFFOOF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.52, ALogP 3.71, HBA 5, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): CCC(C)(C)C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: AEUUKDVUXURQTK-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 383.45, ALogP 3.26, HBA 7, HBD 1, PSA 119.27, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cccc(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: BSUMEMPNPZHKGT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.31, ALogP 4.28, HBA 4, HBD 2, PSA 67.2, QED 0.55
Compound (SMILES): Cc1c2cnn(CC(=O)Nc3c(F)c(F)cc(F)c3F)c(=O)c2c(C)n1Cc1ccccc1F
InChIKey: BESGEGPRGYRHQP-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.41, ALogP 4.2, HBA 5, HBD 1, PSA 68.92, QED 0.35
Compound (SMILES): c1csc(CNc2nc(-c3ccoc3)nc3ccccc23)c1
InChIKey: HJYIIOLLFVDUBA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.38, ALogP 4.56, HBA 5, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2cc3sccc3n2C)cc1
InChIKey: HUTKJLMJLCJBPR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.43, ALogP 5.01, HBA 3, HBD 2, PSA 46.06, QED 0.7
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCC3)c(C)c1
InChIKey: SINQWQGSNLHLHG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.44, ALogP 3.9, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): Cc1ccc(C2CC(=O)NC(SCC(=O)OCc3ccccc3)=C2C#N)o1
InChIKey: CPSIHVRTAHQWBZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.44, ALogP 3.4, HBA 6, HBD 1, PSA 92.33, QED 0.77
Compound (SMILES): CCC(=O)Nc1nc2ccccc2n1Cc1ccccc1C
InChIKey: YMWNYFZFKMQXSO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.37, ALogP 3.74, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccnc2)c2cccnc12
InChIKey: LOSUXKDBEKGFNK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.32, ALogP 1.68, HBA 6, HBD 0, PSA 74.08, QED 0.73
Compound (SMILES): O=C(c1cc(-c2ccco2)on1)N1CCCc2ccccc21
InChIKey: RPLBAMPAAKJZSC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.31, ALogP 3.53, HBA 4, HBD 0, PSA 59.48, QED 0.73
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12
InChIKey: YOQUGKSHYMXJHS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.48, ALogP 5.31, HBA 5, HBD 1, PSA 68.29, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1
InChIKey: RQGVRIYROYVBIW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 340.45, ALogP 4.48, HBA 4, HBD 1, PSA 43.26, QED 0.74
Compound (SMILES): CC1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1
InChIKey: OYLNWIWQWVSRTK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.85, ALogP 3.83, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cc1cccc(N2C(=O)C(Cl)=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1C
InChIKey: IEJUBMWVDCJUDS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.9, ALogP 3.54, HBA 6, HBD 1, PSA 76.34, QED 0.63
Compound (SMILES): CCN(CCCNC(=O)c1cc2cc3ccc(C)cc3nc2s1)c1ccccc1
InChIKey: PXTRMTZDZCXGBX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.55, ALogP 5.4, HBA 4, HBD 1, PSA 45.23, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(N)c(C#N)c(-c3ccc(O)c(O)c3)c12
InChIKey: FMRRVKMKGQZGRP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 357.37, ALogP 3.26, HBA 7, HBD 3, PSA 120.98, QED 0.47
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccco3)C2)C1c1ccc(OCc2c(F)cccc2Cl)cc1
InChIKey: OLZDREOHJAIRNX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.92, ALogP 5.86, HBA 6, HBD 1, PSA 98.48, QED 0.48
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCNC(C)=O)c(=O)[nH]c2c1
InChIKey: DUPNTSQLQLNLSD-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.45, ALogP 0.29, HBA 7, HBD 3, PSA 139.36, QED 0.37
Compound (SMILES): O=C(CSc1nc(C2CC2)nc2ccccc12)N1c2ccccc2Sc2ccccc21
InChIKey: ZSAJPLGOPJFSCU-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 441.58, ALogP 6.43, HBA 5, HBD 0, PSA 46.09, QED 0.27
Compound (SMILES): O=c1c(-c2cc(O)c(O)c(O)c2)coc2cc(O)c(O)c(O)c12
InChIKey: DFURNQJNFBMYHM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C
InChIKey: RQZAXGRLVPAYTJ-FIJLXMTKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.52, ALogP 4.58, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C2COc3ccccc3O2)csc1N
InChIKey: LLDCQQMMXZBMKN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.36, ALogP 3.02, HBA 6, HBD 1, PSA 70.78, QED 0.88
Compound (SMILES): Cc1cc(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)no1
InChIKey: UFKUMYNPSDPTCQ-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 413.36, ALogP 4.06, HBA 6, HBD 1, PSA 85.32, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccccc2)CC1
InChIKey: KSUKZJPACONZCV-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 320.39, ALogP 2.34, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): CCCc1cc(C(=O)Nc2nccs2)cs1
InChIKey: GHBALJSSMCSKRS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 252.36, ALogP 3.41, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1
InChIKey: JPYRRWGOEQWKRE-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 435.49, ALogP 4.6, HBA 7, HBD 0, PSA 78.74, QED 0.4
Compound (SMILES): CCOC(=O)c1sc(NC(C)=O)nc1-c1ccccc1
InChIKey: HSBUGVRZWGSASZ-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.34, ALogP 2.95, HBA 5, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1[N+](=O)[O-]
InChIKey: FQNBDPMTIZZDLI-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.36, ALogP 4.95, HBA 4, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: QQAJGYAAOPZRPR-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 443.49, ALogP 2.67, HBA 6, HBD 4, PSA 142.47, QED 0.29
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1
InChIKey: AQZBGULXOJXSJO-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 330.41, ALogP 2.93, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): Cc1c(N=c2c(=O)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: KATANIKYTPGMHE-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 345.36, ALogP 1.47, HBA 6, HBD 0, PSA 73.43, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc(F)c(N2CCCCCC2)cc1N1CCNCC1
InChIKey: NMUJONASFBFSLI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  3989 nM (pChEMBL 5.39900016784668)
Descriptors: MW 322.38, ALogP 2.52, HBA 5, HBD 1, PSA 61.65, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(C(=O)NC2=NCCS2)cc1
InChIKey: RMJHQISSIJTTAF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.35, ALogP 2.31, HBA 4, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): Cl.c1ccc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc3ccccc23)cc1
InChIKey: MGTTZHKLRLOYMF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.46, ALogP 5.41, HBA 3, HBD 0, PSA 25.36, QED 0.48
Compound (SMILES): COc1ccc(OC)c(N=C2C(=O)Nc3ccccc32)c1
InChIKey: AWUIZTOVNBCCDY-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 282.3, ALogP 2.78, HBA 4, HBD 1, PSA 59.92, QED 0.94
Compound (SMILES): Cc1cc(C)c(OCCCNCc2ccccc2)c(Br)c1.O=C(O)C(=O)O
InChIKey: JRKODQVBUVGXGA-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 348.28, ALogP 4.62, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3c(=O)n2C)n1
InChIKey: VPAURCWRJDEYSV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.49, ALogP 3.05, HBA 9, HBD 2, PSA 111.61, QED 0.38
Compound (SMILES): COc1ccc(NC(NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: NUGIVLYWGJLTEL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.69, ALogP 4.24, HBA 4, HBD 2, PSA 59.59, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc3c4ccccc4ccn3c2CN2CCCCC2)cc1.Cl
InChIKey: ADPCFVLKSSGEHH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.49, ALogP 5.45, HBA 3, HBD 0, PSA 20.54, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc3ccc(OC)cc3s2)cc1
InChIKey: AAGXTXFBDCMMIQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.36, ALogP 4.06, HBA 5, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)NNC(=O)COc1ccc2ccccc2c1Br
InChIKey: UBDRJHGRSGICKV-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 4912 nM (pChEMBL 5.309999942779541)
Descriptors: MW 379.25, ALogP 3.17, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CC(=O)N1CCc2cc(NN=C3C(=O)CCCC3=O)ccc21
InChIKey: WGVLTEVDNJRKCG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.33, ALogP 1.69, HBA 5, HBD 1, PSA 78.84, QED 0.84
Compound (SMILES): COc1ccc(OC)c(/C=C2\NC(=O)NC2=O)c1
InChIKey: LZMUNRZLNDFJBL-TWGQIWQCSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.24, ALogP 0.88, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): N=C(NOC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: NESITTHOZSRGCX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.16, ALogP 3.14, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCCC3)no2)cc1
InChIKey: QKFPGUJMZLUIHH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.3, ALogP 2.89, HBA 3, HBD 0, PSA 46.34, QED 0.83
Compound (SMILES): CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIKey: FTBCVXFZRZLFHQ-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 465.41, ALogP 4.88, HBA 6, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2nccs2)C1c1ccc(Br)cc1
InChIKey: MGCKCVCOGMSODI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.24, ALogP 3.39, HBA 5, HBD 1, PSA 70.5, QED 0.89
Compound (SMILES): Nc1cc(O)nc(SCc2csc(-c3ccccc3)n2)n1
InChIKey: ZANUESALAOPRGS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.41, ALogP 3.18, HBA 7, HBD 2, PSA 84.92, QED 0.57