lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccc(Cl)cc2Cl)n1
InChIKey: RRDMYRMJDPNUOQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 330.2, ALogP 3.23, HBA 5, HBD 1, PSA 71.95, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIKey: WVPXAEJMDCIVFS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.51, ALogP 2.75, HBA 6, HBD 1, PSA 94.17, QED 0.72
Compound (SMILES): O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1cccs1
InChIKey: YRRAGHHLQINWMZ-DTQAZKPQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.49, ALogP 3.54, HBA 5, HBD 0, PSA 35.91, QED 0.77
Compound (SMILES): Cc1ccccc1N=C(S)N(CCN(C)C)C(C)c1ccccn1
InChIKey: MAOBXWUUCAZSJJ-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 342.51, ALogP 3.93, HBA 3, HBD 1, PSA 31.73, QED 0.49
Compound (SMILES): CCc1cccc(NC2c3ccccc3C(=O)N2c2cccnc2)c1
InChIKey: NJNNHTJRAAFKIX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.4, ALogP 4.42, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): COc1ccc(CN=C(NS(=O)(=O)c2cccs2)SC)cc1
InChIKey: GNPHECAOOMLCCN-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 356.49, ALogP 2.95, HBA 6, HBD 1, PSA 67.76, QED 0.66
Compound (SMILES): Cc1ccccc1C(=O)/C=C1/c2ccccc2CC(C)(C)N1C
InChIKey: YFOIISQFQTXOBA-UYRXBGFRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.42, ALogP 4.49, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCCCn1ccnc1
InChIKey: CENWOLFYXIFERL-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.2, ALogP 2.38, HBA 5, HBD 1, PSA 64.74, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(C(=O)NC(=S)N2CCOCC2)cc1
InChIKey: KDTMQTFCIGQXML-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 308.4, ALogP 1.82, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CCN(CC)C(=S)SCc1cc([N+](=O)[O-])ccc1OC
InChIKey: GPUDNPZBSNXNKE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.43, ALogP 3.46, HBA 5, HBD 0, PSA 55.61, QED 0.46
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NC(C)c2ccccc2)c(C)o1
InChIKey: GKINGCVGJOXTLV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 412.51, ALogP 3.75, HBA 5, HBD 1, PSA 89.27, QED 0.64
Compound (SMILES): COc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1S
InChIKey: YYLYVXLIENWSCF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.81, ALogP 4.49, HBA 4, HBD 1, PSA 27.05, QED 0.72
Compound (SMILES): COC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccccc1
InChIKey: NYCCPNYGJLLDBX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 337.33, ALogP 2.74, HBA 6, HBD 0, PSA 74.08, QED 0.54
Compound (SMILES): Cc1cc(C(=O)COC(=O)Cc2nnc(O)c3ccccc23)c(C)n1-c1ccc2c(c1)OCCO2
InChIKey: JEKFGCYJNLNKKU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.49, ALogP 3.48, HBA 9, HBD 1, PSA 112.77, QED 0.33
Compound (SMILES): CCCCn1c(=O)c(CCC(=O)OC(C)C(=O)Nc2cccc(Cl)c2Cl)nc2ccccc21
InChIKey: GHAFKUOBMDXMIP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.39, ALogP 5.01, HBA 6, HBD 1, PSA 90.29, QED 0.43
Compound (SMILES): O=C(COC(=O)c1cc(O)nc2ccccc12)Nc1nc(-c2cccc(Br)c2)cs1
InChIKey: YBXYXEYKBNCIEK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 484.33, ALogP 4.62, HBA 7, HBD 2, PSA 101.41, QED 0.4
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: LKTMUQPSJMLHHP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.58, ALogP 3.62, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CSc1nc(O)c(C(c2cccc([N+](=O)[O-])c2)c2c(O)nc(SC)nc2O)c(O)n1
InChIKey: XHGGYZWDQCMTBG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.47, ALogP 2.62, HBA 12, HBD 4, PSA 175.62, QED 0.19
Compound (SMILES): Cc1ccc(-c2nc(-c3cccnc3)sc2CC(=O)Nc2ccc3nc(C)sc3c2)cc1
InChIKey: OTQOHEPYOOEQSQ-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.6, ALogP 6.28, HBA 6, HBD 1, PSA 67.77, QED 0.34
Compound (SMILES): COC(=O)C1(C)NC(c2ccccc2F)C2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: GZAYNZRUDFMCMQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.39, ALogP 2.21, HBA 5, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2cc(Br)ccc2oc1=O
InChIKey: ACCQVVWXUQYHBS-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 374.19, ALogP 3.82, HBA 4, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): CCN(CC)CCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: LDSMODRRVLYMDS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.42, ALogP 3.09, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CC(=O)C(=NNc1c(C)n(C)n(-c2ccccc2)c1=O)C(C)=O
InChIKey: KEVJMVTUSKUTCR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.35, ALogP 1.43, HBA 7, HBD 1, PSA 85.46, QED 0.51
Compound (SMILES): COC(=O)c1cccc(C(=O)Nc2ccc(C)cc2Br)n1
InChIKey: ZFMARULTITTYQU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.18, ALogP 3.19, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): Cc1cc(C)cc(OC2CCCCC2NS(=O)(=O)c2ccccc2)c1
InChIKey: QBDFKFRHOOJDLB-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 359.49, ALogP 3.97, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIKey: GLFXHANZUMAECR-TUXUZCGSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 544.03, ALogP 4.16, HBA 7, HBD 1, PSA 118.28, QED 0.4
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3cccs3)ccc2C)cc1
InChIKey: RPDONMWRXYEHQY-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 416.52, ALogP 4.05, HBA 5, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): C(=C/CSc1nc[nH]n1)\CSc1nc[nH]n1
InChIKey: CYPGNCBTWAMZTA-OWOJBTEDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.34, ALogP 1.36, HBA 6, HBD 2, PSA 83.14, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: GHQFINRYWCYLNV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 2.52, HBA 6, HBD 1, PSA 105.02, QED 0.61
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CC2(CC(c3cccc([N+](=O)[O-])c3)=NO2)CN1C(=O)c1ccccc1
InChIKey: PAZXMUBZENDULJ-HXBUSHRASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 451.44, ALogP 0.97, HBA 7, HBD 2, PSA 157.23, QED 0.49
Compound (SMILES): C#CCN1C(=O)S/C(=C/c2cc(C)n(CC)c2C)C1=O
InChIKey: QBBYMCQMRKUBHT-UKTHLTGXSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.37, ALogP 2.79, HBA 4, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1
InChIKey: GNPPNUBDLQKMGP-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.44, ALogP 2.6, HBA 7, HBD 1, PSA 86.11, QED 0.6
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: NMILQIXJUCLYPM-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 500.45, ALogP 5.69, HBA 4, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): CCOC(=O)NC(=S)Nc1cccc(NC(=S)NC(=O)OCC)c1
InChIKey: URXFYTKCCMASJX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 370.46, ALogP 2.57, HBA 6, HBD 4, PSA 100.72, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1
InChIKey: URQQYZJJXWPBHT-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 315.35, ALogP 3.37, HBA 6, HBD 1, PSA 81.16, QED 0.73
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIKey: WHLQBZVQJDKCCF-XBXARRHUSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.36, ALogP 3.13, HBA 5, HBD 1, PSA 66.02, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(COc3ccccc3)on2)cc1
InChIKey: XPPTXMKRVXHUMG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.31, ALogP 3.93, HBA 4, HBD 0, PSA 44.49, QED 0.71
Compound (SMILES): CCCc1cc(O)n2nc(-c3ccc(Br)cc3)cc2n1
InChIKey: LBKNFLZNYJCMQK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.2, ALogP 3.82, HBA 4, HBD 1, PSA 50.42, QED 0.79
Compound (SMILES): c1ccc(N2CCN(c3cnc4ccccc4n3)CC2)cc1
InChIKey: QGSFDXOMOOGDSK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.37, ALogP 2.96, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccco1
InChIKey: IAHWADGYENAEBC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 221.64, ALogP 3.19, HBA 2, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1coc(=O)c(Br)c1)c1ccccc1
InChIKey: SOTZBYLFBOYDGJ-SECBINFHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.16, ALogP 2.89, HBA 3, HBD 1, PSA 59.31, QED 0.95
Compound (SMILES): Cc1ccc2oc(Nc3nc(O)cc(-c4ccccc4)n3)nc2c1
InChIKey: ZSUJHRAMBUDSCS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.34, ALogP 4.04, HBA 6, HBD 2, PSA 84.07, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)Nc2cccc(Cl)c2)n(-c2ccccc2)n1
InChIKey: AQJUIEPFJCOCTD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.79, ALogP 4.48, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(OS(C)(=O)=O)ccc1O
InChIKey: GIAHEJPFUCFQCL-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 244.31, ALogP 2.03, HBA 4, HBD 1, PSA 63.6, QED 0.81
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIKey: UFWRLILOBBKUNT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.35, ALogP 1.73, HBA 5, HBD 2, PSA 93.19, QED 0.74
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: XRQBDHMIIZYPAN-UYRXBGFRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.42, ALogP 3.09, HBA 4, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): Cc1cc(C)n(Cc2ccc(Cl)nc2)n1
InChIKey: BRBWPBUHWRCSJS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 221.69, ALogP 2.6, HBA 3, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): NC(S)=NNc1cc(Cl)cc(Cl)c1
InChIKey: KJLLDURTKFHSJE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.13, ALogP 2.56, HBA 2, HBD 3, PSA 50.41, QED 0.32
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIKey: XFMAVVIPHIDUBH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.5, ALogP 3.98, HBA 6, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): Br.c1ccc(C2CNCc3c2ccc2ccccc32)cc1
InChIKey: NXNKNJQBJFKYIX-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 259.35, ALogP 4.07, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): O=C(CNCc1ccccn1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: YMUKAXXTYXKYOK-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.94, ALogP 2.64, HBA 5, HBD 2, PSA 91.4, QED 0.72
Compound (SMILES): CCOc1ccc2c(c1)c1nnc(SCC(=O)N3CCC(C)CC3)nc1n2C
InChIKey: SQYBDUCCSLNIRD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.52, ALogP 3.27, HBA 7, HBD 0, PSA 73.14, QED 0.61
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2o1
InChIKey: SKYNMCUFKHLGFO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.31, ALogP 2.73, HBA 4, HBD 1, PSA 76.38, QED 0.75
Compound (SMILES): O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CN2CCOCC2)cc1
InChIKey: HODZVUNFLGXUQV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.56, ALogP 5.06, HBA 4, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCc3ccncc3)cc2)cc1
InChIKey: KUELMQAVLKNHFA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.38, ALogP 4.11, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): Cc1sc2nc(C3CC3)nc(SCC(=O)NCc3ccco3)c2c1C
InChIKey: DIXVGPYZDSCOSO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.5, ALogP 4.19, HBA 6, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): COc1ccc(CCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: OIMOKQHZOLITOX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.84, ALogP 4.4, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): COc1ccc(-c2csc3ncnc(NCCN4CCOCC4)c23)cc1
InChIKey: AOUHZLLIDZIVBY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 370.48, ALogP 3.11, HBA 7, HBD 1, PSA 59.51, QED 0.72
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3cn(CCCOc4ccccc4C)c4ccccc34)C(=O)N=C2S1
InChIKey: JMKITHPFSUADOC-PAMLCIOASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.57, ALogP 5.59, HBA 5, HBD 1, PSA 70.68, QED 0.39
Compound (SMILES): Cc1ccnc(NC(=O)/C=C/c2cccs2)c1
InChIKey: YVGHONIDDFLTOD-SNAWJCMRSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.32, ALogP 3.1, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cc1ccc(Cl)cc1-n1c(SCC(=O)NCCC2=CCCCC2)nc2nnc(C)c-2c1N
InChIKey: DEZWWTPMJSVWRA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.03, ALogP 4.72, HBA 7, HBD 2, PSA 98.72, QED 0.29
Compound (SMILES): COC(C(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1
InChIKey: NBFRIWPNGBYMSS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.32, ALogP 2.11, HBA 3, HBD 2, PSA 81.42, QED 0.88
Compound (SMILES): N#CC1=C(N)C2=CCCC[C@H]2[C@H](c2cccc(F)c2)C1(C#N)C#N
InChIKey: IWSDVPIJHURQEI-PBHICJAKSA-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 318.36, ALogP 3.42, HBA 4, HBD 1, PSA 97.39, QED 0.86
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O
InChIKey: NOCIOXVJPQPCRH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.43, ALogP 2.53, HBA 4, HBD 1, PSA 86.79, QED 0.61
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: FBWHKKZYNMQUNB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.35, ALogP 3.49, HBA 6, HBD 1, PSA 102.3, QED 0.33
Compound (SMILES): CCc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1
InChIKey: QULFYMZJXALSRP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.41, ALogP 3.87, HBA 5, HBD 1, PSA 63.08, QED 0.44
Compound (SMILES): CCCN1Cc2cccc(C(=O)Nc3ccc(CC)cc3)c2C1=O
InChIKey: SNTORONKNVBABY-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 322.41, ALogP 3.87, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): COc1cccc(-n2c(SCC(N)=O)nc3ccccc3c2=O)c1
InChIKey: OUZNLTMTXMVQLL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.39, ALogP 1.97, HBA 6, HBD 1, PSA 87.21, QED 0.57
Compound (SMILES): COCCn1c(SCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)nnc1-c1ccncc1
InChIKey: WNTJAOVKDVFLTK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.6, ALogP 5.12, HBA 8, HBD 0, PSA 74.83, QED 0.21
Compound (SMILES): COc1ccc(OCC(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIKey: NASPTOCOVAPMGX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.38, ALogP 0.78, HBA 7, HBD 2, PSA 111.55, QED 0.63
Compound (SMILES): COc1ccc(NC(C)C(=O)Nc2ccc(C#N)cc2)cc1Cl
InChIKey: KKUUWEBHKUKILH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 35897.69 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.79, ALogP 3.66, HBA 4, HBD 2, PSA 74.15, QED 0.88
Compound (SMILES): CN(C)c1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: RIXCESCQOUSSJX-BQYQJAHWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 192.22, ALogP 2, HBA 3, HBD 0, PSA 46.38, QED 0.54
Compound (SMILES): O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1
InChIKey: DECWXYLFHMBUJC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.45, ALogP 3.97, HBA 5, HBD 3, PSA 113.37, QED 0.33
Compound (SMILES): CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIKey: TVDLTUBDZVFIKO-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 421.49, ALogP 4.47, HBA 4, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CCCCNC(=O)c1ccccc1Cl
InChIKey: PERRBGDAOVSLIV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 211.69, ALogP 2.87, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): CCOc1cc(/C=C(\C#N)c2ccccn2)ccc1O
InChIKey: RTHARNSXBLPWQL-UKTHLTGXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.3, ALogP 3.25, HBA 4, HBD 1, PSA 66.14, QED 0.86
Compound (SMILES): CCCn1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: AIZYZWWCEIIOGJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.39, ALogP 1.22, HBA 8, HBD 1, PSA 91.16, QED 0.76
Compound (SMILES): CCSCc1nnc(SCC(=O)Nc2cccc(SC)c2)n1C
InChIKey: RHASXEOZTMMNQT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.55, ALogP 3.52, HBA 7, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1-c1ccccc1
InChIKey: NVGDYEZKSPNREY-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 402.35, ALogP 6.53, HBA 2, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)c(F)c1
InChIKey: ARCJREXDSBHEON-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.43, ALogP 3.76, HBA 7, HBD 3, PSA 106.24, QED 0.59
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(NC(C)=O)c2)cc1OC
InChIKey: GEEQZVMWBAUJHL-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 464.59, ALogP 5.44, HBA 5, HBD 2, PSA 76.66, QED 0.44
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1CCCC(=O)N1CCCCC1CCO
InChIKey: SETBPHNQWVZDRQ-JXAWBTAJSA-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 436.57, ALogP 3.57, HBA 5, HBD 1, PSA 60.85, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(C3Nc4ccccc4C(=O)N3O)o2)cc1
InChIKey: JNRJHSSQKROMAM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.38, ALogP 4.08, HBA 6, HBD 2, PSA 92.01, QED 0.53
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1ccnn1C
InChIKey: QKKNLCDXPBSYQV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 255.35, ALogP 3.52, HBA 4, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CS(=O)(=O)NCc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: WVFFZAQEZQYPOK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.4, ALogP 1.67, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(C)o2)CC1
InChIKey: XEVHBWUJGRPIEB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.48, ALogP 4.2, HBA 5, HBD 0, PSA 51.91, QED 0.65
Compound (SMILES): CCCCC(=O)Nc1c(O)nc2ccccc2c1O
InChIKey: JNYOMKSHUGWGRK-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 = 1000000 nM (pChEMBL 3)
Descriptors: MW 260.29, ALogP 2.77, HBA 4, HBD 3, PSA 82.45, QED 0.79
Compound (SMILES): Br.Cc1ccccc1Cn1ccc(=NCc2ccccc2)cc1
InChIKey: OBBCWMOQGOPLKB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.39, ALogP 3.95, HBA 2, HBD 0, PSA 17.29, QED 0.69
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1N
InChIKey: NXMHFOGBPMFZHN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.25, ALogP 2.37, HBA 4, HBD 1, PSA 61.03, QED 0.51
Compound (SMILES): CC(=O)OCCNc1cc(N2CCN(C)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: YMYSPXFEXQIONX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.47, ALogP 2.77, HBA 8, HBD 1, PSA 87.91, QED 0.39