lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Sc1nnc(NC(=O)c2ccco2)s1
InChIKey: OLDHTMAAPWSDEU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.35, ALogP 2.88, HBA 6, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): C=COC(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: SIZNRRQOLUHNFB-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91141 nM (pChEMBL 4.039999961853027)
Descriptors: MW 248.31, ALogP 2.8, HBA 5, HBD 1, PSA 65.21, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)CCOc2ccccc2)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: VZSHRQFJGUVAAB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.94, ALogP 4.86, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): O=C(Cn1ncn2c(cc3ccccc32)c1=O)NCCC1=CCCCC1
InChIKey: QTWHSFJGDQPLQY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.42, ALogP 2.66, HBA 5, HBD 1, PSA 68.4, QED 0.72
Compound (SMILES): O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc2c(c1)OCO2
InChIKey: YVLOIHRTXCDULQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.36, ALogP 3.38, HBA 6, HBD 1, PSA 77.75, QED 0.61
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(C(C)=O)cc2)cc(OC)c1OC
InChIKey: RWGCVPCCSSPVBS-BJMVGYQFSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.39, ALogP 3.57, HBA 5, HBD 1, PSA 73.86, QED 0.61
Compound (SMILES): Cc1cc(C)c(C#N)c(Sc2ccccc2N)n1
InChIKey: JTXZPDDOQMSABQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 255.35, ALogP 3.3, HBA 4, HBD 1, PSA 62.7, QED 0.84
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1Cl
InChIKey: LPNVNULUGUFZGW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 269.74, ALogP 3.88, HBA 3, HBD 0, PSA 41.09, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCc2ccccn2)cc1
InChIKey: YYESYVIBDNGBSW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495, ALogP 4.32, HBA 5, HBD 1, PSA 74.77, QED 0.47
Compound (SMILES): CCCN(CCC)C(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: XSSYNNQDIHERNJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.28, ALogP 4.13, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(SC)cc1OC
InChIKey: LBHLFASKRILFAS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.41, ALogP 3.36, HBA 4, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): Cc1cc(N2C(=O)C=CC2=O)c([N+](=O)[O-])cc1C
InChIKey: YVCAYKROBQIQLW-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 246.22, ALogP 1.64, HBA 4, HBD 0, PSA 80.52, QED 0.45
Compound (SMILES): Clc1ccc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)cc1
InChIKey: XTUDKUIYIQHLGO-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 359.84, ALogP 3.67, HBA 6, HBD 1, PSA 55.21, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: IDBXZOQWCPFYCP-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 251.33, ALogP 3.74, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)Nc2nnc(N=C(S)Nc3ccccc3)s2)cc1
InChIKey: FTJWTZGQZYLOIA-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 399.5, ALogP 4.22, HBA 6, HBD 3, PSA 88.5, QED 0.33
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc1OC
InChIKey: GQWDOVUAJKXWRA-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 478.6, ALogP 1.91, HBA 7, HBD 2, PSA 100.21, QED 0.61
Compound (SMILES): CN(CC/C=C1/c2ccccc2CSc2ccccc21)CCCO.Cl
InChIKey: HEGVNUPRTNFRIB-XHFAFUTOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.5, ALogP 4.43, HBA 3, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1sc2ccccc2c1Cl
InChIKey: QYPOCIIAOJYWGF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.89, ALogP 6.35, HBA 3, HBD 2, PSA 57.78, QED 0.37
Compound (SMILES): O=C(O)c1cc2ccc3ccccc3c2[nH]1
InChIKey: BSJDLFRUFRONOR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 211.22, ALogP 3.02, HBA 1, HBD 2, PSA 53.09, QED 0.65
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1nnn(Cc2cccc(C(F)(F)F)c2)c1N
InChIKey: WPCLARMZPFMCID-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.38, ALogP 3.5, HBA 6, HBD 2, PSA 95.06, QED 0.68
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: YAQYKKBXXMTKSZ-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 487.58, ALogP 4.85, HBA 7, HBD 0, PSA 71.97, QED 0.33
Compound (SMILES): Cc1nn(CCC(=O)O)c2nc(-c3cccnc3)cc(C(F)(F)F)c12.Cl
InChIKey: SDMDYXLGWXDLPT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.3, ALogP 3.3, HBA 5, HBD 1, PSA 80.9, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]
InChIKey: KTFAUETZKYCMAI-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 402.76, ALogP 3.81, HBA 5, HBD 2, PSA 97.16, QED 0.43
Compound (SMILES): COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC
InChIKey: SBIHAWQSZLULRQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 425.88, ALogP 3.39, HBA 7, HBD 2, PSA 104.29, QED 0.65
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIKey: NRAPTJKMEMMXTF-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 286.24, ALogP 2.58, HBA 5, HBD 1, PSA 90.7, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1
InChIKey: OFUGEOMFDDUAOY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.87, ALogP 1.93, HBA 5, HBD 2, PSA 101.57, QED 0.63
Compound (SMILES): CCCN1C(=O)CC(c2ccco2)Sc2ccccc21
InChIKey: HADODGCTIDAYCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.38, ALogP 4.26, HBA 3, HBD 0, PSA 33.45, QED 0.85
Compound (SMILES): CCn1c(SCCC(C)C)nnc1-c1c[nH]c2ccccc12
InChIKey: XDOWDPQQDQAREO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.46, ALogP 4.58, HBA 4, HBD 1, PSA 46.5, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)Cc3nnc(O)c4ccccc34)cc2)cc1
InChIKey: SZLYOLLBCHVPIK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.48, ALogP 4.17, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): CCCCCn1ccc(=N)cc1.I
InChIKey: NQUBFIZJIXNMEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 164.25, ALogP 2.16, HBA 2, HBD 1, PSA 28.78, QED 0.66
Compound (SMILES): COc1ccccc1C1CCN(c2cc(O)ccc2[N+](=O)[O-])CC1
InChIKey: IBRQZDLXVHXVGY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.37, ALogP 3.69, HBA 5, HBD 1, PSA 75.84, QED 0.68
Compound (SMILES): O=C(CSCC(=O)OCn1nnc2ccccc2c1=O)Nc1ccc(Cl)cc1
InChIKey: JCKHCANZNYXGFE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.86, ALogP 2.32, HBA 8, HBD 1, PSA 103.18, QED 0.59
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c(=O)c2ccccc12
InChIKey: BVUCLYJSUPHRQL-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 = 100 nM (pChEMBL 7)
Descriptors: MW 383.41, ALogP 4.24, HBA 5, HBD 1, PSA 77.13, QED 0.51
Compound (SMILES): Clc1ccc(/C=C\c2[nH]ccc3c4ccccc4nc2-3)cc1
InChIKey: NYZZLZBOJXDDQX-YFHOEESVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.78, ALogP 5.49, HBA 1, HBD 1, PSA 28.68, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2ccccc2)no1
InChIKey: HKHMRZZOMKKLQF-BQYQJAHWSA-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 228.25, ALogP 2.63, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): COCCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2cccs2)c2ccccc21
InChIKey: LAFAWGBWPHVAKY-ICFOKQHNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.46, ALogP 2.33, HBA 6, HBD 2, PSA 103.58, QED 0.45
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)[nH]c2ccc(O)cc12
InChIKey: LJJGRVZPZCEJHG-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 281.31, ALogP 3.72, HBA 3, HBD 2, PSA 62.32, QED 0.72
Compound (SMILES): CCCC(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl
InChIKey: NPCPIGINVYKDFA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.61, ALogP 3.85, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): CCc1ccc(NC(=O)N(C2CCC(C)CC2)C2CCN(C(C)=O)CC2)cc1
InChIKey: IVRKXTZMYXOLIV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 385.55, ALogP 4.67, HBA 2, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CC1=NN(c2ccc(S(=O)(=O)O)cc2Cl)C(=O)C1
InChIKey: QZFQLZZNYXSEQR-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 288.71, ALogP 1.7, HBA 4, HBD 1, PSA 87.04, QED 0.84
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)nc2S)cc1
InChIKey: RHWDHYXCCUYFPQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 282.37, ALogP 3.84, HBA 4, HBD 1, PSA 27.05, QED 0.74
Compound (SMILES): COc1ccnc(NCc2ccc(Cl)cc2)c1C#N
InChIKey: HEIZQPUDKJHMJB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 273.72, ALogP 3.23, HBA 4, HBD 1, PSA 57.94, QED 0.93
Compound (SMILES): Cn1c(/C(C#N)=C(\O)CN2CCN(Cc3ccccc3)CC2)nc2ccccc21
InChIKey: SFRYIUXTTFRENX-QOCHGBHMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.49, ALogP 3.18, HBA 6, HBD 1, PSA 68.32, QED 0.54
Compound (SMILES): COc1ccc(Nc2nc(-c3c[nH]c4ccccc34)cs2)cc1
InChIKey: YHANWJGMIFUQFP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.41, ALogP 5.04, HBA 4, HBD 2, PSA 49.94, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)NCCCN2CCc3ccccc3C2)cc1
InChIKey: MMMVKSSXPPOEEL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.44, ALogP 3.27, HBA 3, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): Cn1cccc1C(=O)C(=O)Nc1ccc(F)c(F)c1
InChIKey: MHRLAAFXGUQIOM-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 264.23, ALogP 2.12, HBA 3, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): COC(=O)c1sc(NC(=O)/C=C/c2ccc(C)o2)nc1C
InChIKey: BNCXYFFLKDHSRU-VOTSOKGWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.34, ALogP 2.79, HBA 6, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): c1ccn2cc(-c3ccc4c(c3)OCCO4)nc2c1
InChIKey: PJPWEMITJSQDRX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.27, ALogP 2.77, HBA 4, HBD 0, PSA 35.76, QED 0.67
Compound (SMILES): Cc1nc2ccc(NC(=O)N3CCSCC3)cc2nc1C
InChIKey: KAGXGDFRBMGITD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.4, ALogP 2.83, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): O=C(Cn1nnc(-c2ccc(F)cc2)n1)OCC(=O)c1ccccc1
InChIKey: WNHKSZHVJNWLAF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 340.31, ALogP 1.91, HBA 7, HBD 0, PSA 86.97, QED 0.5
Compound (SMILES): O=C(COc1ccccc1)NNc1nc2c(F)cccc2s1
InChIKey: AHJFWPADOKSKIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 317.35, ALogP 2.96, HBA 5, HBD 2, PSA 63.25, QED 0.71
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)no1
InChIKey: BCDQHNPDEBYHCO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 394.46, ALogP 3.34, HBA 9, HBD 0, PSA 91.63, QED 0.37
Compound (SMILES): CCc1cc2cc(C)cc(C)c2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: WGWNMQXNLHKPPB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.57, ALogP 4.08, HBA 5, HBD 0, PSA 66.65, QED 0.56
Compound (SMILES): Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccco2)s1
InChIKey: GAYRBSIQRGNJMS-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 365.37, ALogP 3.3, HBA 7, HBD 0, PSA 89.44, QED 0.54
Compound (SMILES): CCc1cccc(C)c1N=C(S)NCc1ccc2c(c1)cc(C)n2C
InChIKey: HGGVSGQHMAIPSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.52, ALogP 5.06, HBA 2, HBD 2, PSA 29.32, QED 0.38
Compound (SMILES): Cc1nc(NCc2ccco2)c2c3c(sc2n1)CCC3
InChIKey: VWSFKHFDPRSPLA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.37, ALogP 3.69, HBA 5, HBD 1, PSA 50.95, QED 0.8
Compound (SMILES): CN(c1nc(-c2ccc(Br)cc2)cs1)C1CCS(=O)(=O)C1
InChIKey: IHAPMOBRYZOQFE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.32, ALogP 3.2, HBA 5, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O
InChIKey: UGGKRXKFQMVAEG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.27, ALogP 0.63, HBA 6, HBD 2, PSA 93.06, QED 0.78
Compound (SMILES): Cc1nn(C)cc1CN(C)C(=O)c1sc2cccc(Cl)c2c1Cl
InChIKey: WQEFITVARAYUNU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.29, ALogP 4.52, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccncc3)C2=O)c(C)c1
InChIKey: VRMVSHOHANAVAR-XNTDXEJSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.4, ALogP 1.41, HBA 6, HBD 3, PSA 120.5, QED 0.41
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)c2ccco2)C(C)(C)c2ccccc21
InChIKey: SGYSSIBFSFIGGU-BOPFTXTBSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 5590.53 nM (pChEMBL 5.25)
Descriptors: MW 325.36, ALogP 3.32, HBA 5, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): Cc1ccc(N/C=C(/C#N)c2ccsc2)cc1C
InChIKey: JXWBKQHWEZYINP-ZROIWOOFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 254.36, ALogP 4.34, HBA 3, HBD 1, PSA 35.82, QED 0.83
Compound (SMILES): Cc1ccc2nc(COc3ccc(Cl)cc3)cc(=O)n2c1
InChIKey: ZBSDBTTWODCHQQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.75, ALogP 3.24, HBA 4, HBD 0, PSA 43.6, QED 0.75
Compound (SMILES): CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1C
InChIKey: IQNSDHRDTNIKGU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.5, ALogP 3.98, HBA 9, HBD 0, PSA 109.38, QED 0.2
Compound (SMILES): CC(=O)CCc1c[nH]c2c(C(=O)O)cccc12
InChIKey: HLNBPVBEGPNMSK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 231.25, ALogP 2.39, HBA 2, HBD 2, PSA 70.16, QED 0.85
Compound (SMILES): CCCn1nc(C(=O)Nc2ccc3nc(C)sc3c2)c2ccccc2c1=O
InChIKey: RTCVJYQAXQBCEU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.46, ALogP 3.98, HBA 6, HBD 1, PSA 76.88, QED 0.58
Compound (SMILES): S=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1
InChIKey: OZJQHRRGJJVKET-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 335.48, ALogP 4.53, HBA 1, HBD 3, PSA 39.85, QED 0.62
Compound (SMILES): CC(C)OC(=O)NCCOC(=O)Nc1cccc(Cl)c1
InChIKey: FHLOMVFBBXBFMS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.74, ALogP 3.02, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): CC(C)c1nc2[nH]nc(N)c2c2c1CCC2
InChIKey: FGRWMJNWSTTZRH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 216.29, ALogP 2.15, HBA 3, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): Cc1ccc(OCCC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1
InChIKey: ZRDUSLAVBOSTHF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.42, ALogP 2.82, HBA 4, HBD 1, PSA 53.01, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)n2C)cc1
InChIKey: AMJAADFHJLSCDF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 471.54, ALogP 5.07, HBA 7, HBD 2, PSA 102.05, QED 0.34
Compound (SMILES): COCc1cc(O)n2nc(-c3ccccc3)cc2n1
InChIKey: KRXGTCHGUODPAZ-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 255.28, ALogP 2.25, HBA 5, HBD 1, PSA 59.65, QED 0.78
Compound (SMILES): S=C(NCCc1ccccc1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: FJDNIGBGUJFUDB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.61, ALogP 3.69, HBA 2, HBD 1, PSA 18.51, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)no1
InChIKey: CVNILSGPAGCTHY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.4, ALogP 2.86, HBA 6, HBD 1, PSA 91.81, QED 0.87
Compound (SMILES): c1ccc(SCc2nc(-c3cccnc3)no2)cc1
InChIKey: VFJOWBNMUGGMJM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.33, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): COc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: NNGXWSJCTXANCH-DHZHZOJOSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.31, ALogP 3.62, HBA 5, HBD 1, PSA 68.38, QED 0.8
Compound (SMILES): Cn1cnnc1SCC(=O)c1cc2ccccc2oc1=O
InChIKey: FHCFHYZGMGFRJH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.33, ALogP 1.9, HBA 7, HBD 0, PSA 77.99, QED 0.42
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1
InChIKey: FYHYJWHGEYJLQH-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 282.34, ALogP 3.26, HBA 2, HBD 2, PSA 58.03, QED 0.75
Compound (SMILES): Cc1ccc(Sc2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1
InChIKey: WMFUNMBQFQPWFV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.49, ALogP 4.44, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1cccc(OC)c1
InChIKey: UTDXHEHIDDGBFV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.39, ALogP 3.23, HBA 6, HBD 2, PSA 98.88, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(CN2CCN(CCC#N)CC2)cc(C(C)(C)C)c1O
InChIKey: VZBFXCHCSOFTQH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.54, ALogP 4.02, HBA 4, HBD 1, PSA 50.5, QED 0.88
Compound (SMILES): CC1(C)Nc2ccccc2C(=O)N1NS(=O)(=O)c1ccccc1
InChIKey: CJONOVRLBIHLIM-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 331.4, ALogP 2.18, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): COCCN(C(=O)C(C)C)c1nnc(-c2cccc(C)c2)s1
InChIKey: CKBSAKNGNATORG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.43, ALogP 3.15, HBA 5, HBD 0, PSA 55.32, QED 0.82
Compound (SMILES): CC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1
InChIKey: IRGOUMNCJFPLGO-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 307.39, ALogP 3.38, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): N#CCOC(=O)c1c2c(nc3ccccc13)CCC2
InChIKey: MVYOHZFBYCCLDG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.27, ALogP 2.4, HBA 4, HBD 0, PSA 62.98, QED 0.77
Compound (SMILES): COc1ccc(CNc2nc3ccccc3n2CCN2CCOCC2)cc1
InChIKey: RWYZABDBTMSTGA-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54661 nM (pChEMBL 4.26200008392334)
Descriptors: MW 366.47, ALogP 2.99, HBA 6, HBD 1, PSA 51.55, QED 0.7
Compound (SMILES): O=C(Cc1ccsc1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1
InChIKey: ABRGOYYTYJJEHV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.48, ALogP 4.34, HBA 3, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(CCC#N)N=C2C)ccc1OCC(N)=O
InChIKey: CIJQUJXEAPTNKG-ZROIWOOFSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 12640 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.38, ALogP 1.46, HBA 6, HBD 1, PSA 118.01, QED 0.71
Compound (SMILES): O=P(O)(O)c1ccccc1OCc1ccccc1
InChIKey: HCGRZKQJKAPKMJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 264.22, ALogP 2.07, HBA 2, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): O=C1c2ccccc2C(O)(Cc2ccccc2)N1c1ccc2c(c1)OCO2
InChIKey: MCVHHHQEBVXBQU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.38, ALogP 3.46, HBA 4, HBD 1, PSA 59, QED 0.78
Compound (SMILES): CC1(C)CN=C(N(Cc2ccccc2)C(=O)Nc2ccccc2)S1
InChIKey: CFYVRWGQGFBSSD-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.46, ALogP 4.6, HBA 3, HBD 1, PSA 44.7, QED 0.89