lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)sc2c1CCCCC2
InChIKey: QRWOOMCLYWAOIS-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 553.71, ALogP 5.31, HBA 9, HBD 2, PSA 111.13, QED 0.16
Compound (SMILES): CCN(CC)CCCN(C(=O)c1cccs1)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: QUFMFZUZPVSFQX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.61, ALogP 5.26, HBA 6, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): Cc1ccccc1N1CCN(c2ncnc3scc(-c4cccs4)c23)CC1
InChIKey: CMRSDHKZYDKAIV-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 392.55, ALogP 5.05, HBA 6, HBD 0, PSA 32.26, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: VPIDANAIZIMNGX-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify agonists of the Transient Receptor Potential Channels 3 and 2 (TRPML3 and TRPML2). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1448, AID1525, AID1526, AID1562, AID1682, AID1809] Panel member name: TRPN1 Dose Response
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 323.42, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(F)cc3)CC2)cc1
InChIKey: WWUGBQSNYFLPOV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.49, ALogP 2.17, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1
InChIKey: CGIRIMAQFCOUKP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 485.64, ALogP 3.3, HBA 7, HBD 1, PSA 111.18, QED 0.51
Compound (SMILES): CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CNOCc1ccccc1
InChIKey: LLBPKAIWBYHSTJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.49, ALogP 3.92, HBA 7, HBD 1, PSA 76.05, QED 0.2
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccccc1-c1ccccc1
InChIKey: UMICIAPPSYCWIK-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 317.39, ALogP 4.68, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CCc1ccc2c(CN3CCc4ccccc43)cc(=O)oc2c1
InChIKey: JBYKGYAXBSYBJB-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 305.38, ALogP 3.92, HBA 3, HBD 0, PSA 33.45, QED 0.69
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN(CC)CC)c1O
InChIKey: OOOGEFSNZZKCGR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.53, ALogP 4.76, HBA 6, HBD 1, PSA 71.5, QED 0.49
Compound (SMILES): CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)(C)C)cc2)CC1.Cl
InChIKey: IAZGOYALHWXPTM-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 363.5, ALogP 3, HBA 5, HBD 1, PSA 59, QED 0.75
Compound (SMILES): Cc1ccccc1-c1ccc(Nc2ccc(C(=O)N3CCOCC3)cc2)nn1
InChIKey: XENRKJTZYKRBEM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.44, ALogP 3.67, HBA 5, HBD 1, PSA 67.35, QED 0.75
Compound (SMILES): CCOC(=O)C(CSCC(=O)c1ccc(Cl)cc1)NC(=O)OC(C)(C)C
InChIKey: CLZCJXPOQUQXOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.91, ALogP 3.71, HBA 6, HBD 1, PSA 81.7, QED 0.53
Compound (SMILES): CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)c(Br)c3)C(=O)N=C2S1
InChIKey: URVOMQSDEUEVQI-PZRDSRLZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 537.37, ALogP 3.27, HBA 9, HBD 1, PSA 142.46, QED 0.36
Compound (SMILES): CC1=CC(C)C2(COC(c3ccc[n+](C)c3)OC2)C(C)C1.[I-]
InChIKey: ZIVOUMZVBILBGE-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 288.41, ALogP 3.17, HBA 2, HBD 0, PSA 22.34, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cccc[n+]2C)c(OC)c1.[I-]
InChIKey: GYXFAOYBRURVKI-UHFFFAOYSA-M
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 297.42, ALogP 3.54, HBA 2, HBD 0, PSA 16.35, QED 0.76
Compound (SMILES): CC(CC1C(C#N)=C(N)SC(N)=C1C#N)c1ccccc1
InChIKey: YRAABLMQIMFEJO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.4, ALogP 2.93, HBA 5, HBD 2, PSA 99.62, QED 0.89
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1N
InChIKey: BGFHMNNBBDLFDU-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 251.31, ALogP 3.08, HBA 5, HBD 1, PSA 65.46, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)n1
InChIKey: CEIGAXXMYYALCB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.29, ALogP 2.41, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3cccs3)nc2c1)c1cccs1
InChIKey: VIKFEKABXPDHAP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.42, ALogP 4.61, HBA 4, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): Cc1cc(SCC(=O)c2ccc(O)c(O)c2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: HCUVOVMXCRQQCR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 4.4, HBA 7, HBD 2, PSA 87.72, QED 0.22
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc3n2)c(C)c1
InChIKey: BZRLSZPXWKJEHX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 514.63, ALogP 6.03, HBA 6, HBD 2, PSA 101.05, QED 0.29
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CNC(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIKey: FQXHPWBWQMPIKU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.1, ALogP 2.38, HBA 5, HBD 2, PSA 93.09, QED 0.74
Compound (SMILES): CCC(C)NC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
InChIKey: RXWOWUCQZSUCBE-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.63, ALogP 3.48, HBA 7, HBD 1, PSA 76.46, QED 0.37
Compound (SMILES): Cc1cc(O)n2cc(-c3ccccc3)nc2n1
InChIKey: YLEDAQSGJNLHRY-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 13861 nM (pChEMBL 4.860000133514404)
Descriptors: MW 225.25, ALogP 2.41, HBA 4, HBD 1, PSA 50.42, QED 0.69
Compound (SMILES): CCc1ccc(/C=C(/C#N)C(N)=S)cc1
InChIKey: SGVLLSTVURBKHH-XFFZJAGNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 216.31, ALogP 2.44, HBA 2, HBD 1, PSA 49.81, QED 0.48
Compound (SMILES): COC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCC3
InChIKey: VJARBRQKIXRNIY-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 344.46, ALogP 4.27, HBA 6, HBD 1, PSA 65.21, QED 0.71
Compound (SMILES): Cc1nc2ccccc2n1CC(O)COC1CCCCC1
InChIKey: RJVNHGWLKNSOMW-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 288.39, ALogP 3.05, HBA 4, HBD 1, PSA 47.28, QED 0.92
Compound (SMILES): Cc1cc(SCC(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c(C)cc1Br
InChIKey: RDMRUAODWQVCCL-JXAWBTAJSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.36, ALogP 5.07, HBA 6, HBD 2, PSA 99, QED 0.23
Compound (SMILES): COc1ccc(-c2cnc(SCC(=O)Nc3nc(C(C)(C)C)cs3)n2Cc2ccco2)cc1
InChIKey: HJHLFEDSWNRQLT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.63, ALogP 5.68, HBA 8, HBD 1, PSA 82.18, QED 0.33
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)O)n1
InChIKey: CRTONYYTUQIFLW-UHFFFAOYSA-N
Target: Citrate synthase, peroxisomal (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P08679
Assay: PUBCHEM_BIOASSAY: Confirmatory Cherry Pick 3 SAR Dose Response Multiplex in TOR pathway GFP-fusion proteins for Saccharomyces cerevisiae, specifically CIT2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1870, AID1908, AID2029, AID2624, AID2744, AID2757]
Measurement: EC50  57970 nM (pChEMBL 4.236999988555908)
Descriptors: MW 404.37, ALogP 2.81, HBA 6, HBD 1, PSA 106.45, QED 0.71
Compound (SMILES): Nc1cc(-c2ccccc2)nn1S(=O)(=O)c1ccc(Br)cc1
InChIKey: SFMIBDLUKQOUBU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.25, ALogP 3.13, HBA 5, HBD 1, PSA 77.98, QED 0.76
Compound (SMILES): CC1CCN(c2c(NCc3ccc(C(=O)N4c5ccccc5CC4C)cc3)c(=O)c2=O)CC1
InChIKey: WYMPABLYCVRFJV-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 443.55, ALogP 3.72, HBA 5, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1sccc1C#N
InChIKey: VLOBVPWHRDRZQF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.36, ALogP 2.08, HBA 6, HBD 1, PSA 70.71, QED 0.87
Compound (SMILES): CCC(Nc1ccc2c(c1)CCC2)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: SVTVYUJTPGVKIB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.38, ALogP 2.3, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): CCOC(=O)CNCCC(=O)c1ccc(Br)cc1
InChIKey: BMHLIIXMKCQOCF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.18, ALogP 2.17, HBA 4, HBD 1, PSA 55.4, QED 0.48
Compound (SMILES): Cc1ccc(-n2cnc3cc(NCc4cccs4)ccc32)cc1
InChIKey: KGGGSSIAFHGUHY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.43, ALogP 5.01, HBA 4, HBD 1, PSA 29.85, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(O)CNCCN(C)C)cc12
InChIKey: BBZIUIUVODXOAO-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 11820 nM (pChEMBL 4.929999828338623)
Descriptors: MW 426.51, ALogP 3.17, HBA 7, HBD 2, PSA 84.17, QED 0.36
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: HMILPLKPRZMHCI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 444.47, ALogP 2.56, HBA 7, HBD 2, PSA 123.94, QED 0.49
Compound (SMILES): CN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)C1c1ccccc1
InChIKey: OWZAHLFMWUAULW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 535.35, ALogP 4.36, HBA 6, HBD 1, PSA 112.86, QED 0.3
Compound (SMILES): Cn1c(SCc2ccc(Cl)cc2)nnc1C1CC1
InChIKey: UVOYTQLUYZODNK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 279.8, ALogP 3.64, HBA 4, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2-c2ccccc2OC)c(O)c1
InChIKey: HUSXCUQXZQVPSX-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 336.39, ALogP 4.41, HBA 4, HBD 2, PSA 67.37, QED 0.65
Compound (SMILES): CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OCC)cc2)c1=O
InChIKey: LIEDIAOTRZYZAI-KPKJPENVSA-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 402.29, ALogP 4.54, HBA 4, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): COC(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIKey: JWDQAKHDXLJFFO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.29, ALogP 2.39, HBA 6, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1-c1ccc(Br)cc1
InChIKey: WYZDUHGZWVVPDF-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 384.23, ALogP 2.98, HBA 4, HBD 1, PSA 58.1, QED 0.74
Compound (SMILES): CN1/C(=C/C=C(/C#N)C(N)=O)C(C)(C)c2ccccc21
InChIKey: JAWZRHSGHFIOEX-VRHZNZDDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.33, ALogP 2.23, HBA 3, HBD 1, PSA 70.12, QED 0.66
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIKey: FTTKSSUNXLUZMY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 499.42, ALogP 3.87, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): CC(C)Oc1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(Cl)cc1Cl
InChIKey: CEGNLJHYGLJTJL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 381.28, ALogP 5.14, HBA 4, HBD 1, PSA 47.02, QED 0.64
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: WJWDKJGTXRSUJY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 404.4, ALogP 1.6, HBA 8, HBD 1, PSA 127.77, QED 0.68
Compound (SMILES): COc1cc(/C=C2/SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: NICKPKJTMSTIRI-VIZOYTHASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.36, ALogP 3.63, HBA 9, HBD 1, PSA 150.91, QED 0.42
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2ccccc2Cl)=NO1
InChIKey: IWHIITSNGOHTAG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.82, ALogP 2.68, HBA 5, HBD 0, PSA 76.04, QED 0.82
Compound (SMILES): O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cccnc1
InChIKey: CJWHICZIIUVMSL-KCTVJHQVSA-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 395.51, ALogP 3.87, HBA 5, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)o1
InChIKey: XRUAJHXJZHVBDT-FBHDLOMBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 506.49, ALogP 4.36, HBA 8, HBD 2, PSA 135.38, QED 0.47
Compound (SMILES): CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)OC1CCCCC1
InChIKey: HVBZBVRCARNBIJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 425.55, ALogP 5, HBA 7, HBD 0, PSA 66.24, QED 0.37
Compound (SMILES): CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1
InChIKey: HADUJACARYTABI-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 358.42, ALogP 2.75, HBA 6, HBD 1, PSA 92.26, QED 0.85
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: KEVDHZLDECKNSV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.41, ALogP 4.62, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): O=C(CSc1cccc2cccnc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: QPVPCRMOVBLWQG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 443.55, ALogP 2.99, HBA 6, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3C)cc2CNCc2cccnc2)cc1F
InChIKey: GPFORDRQDJHZHI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92468 nM (pChEMBL 4.033999919891357)
Descriptors: MW 402.47, ALogP 4.68, HBA 5, HBD 1, PSA 51.97, QED 0.49
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)n1
InChIKey: PVHWUCFORPMDPW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 451.81, ALogP 3.71, HBA 7, HBD 2, PSA 98.78, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2CCCc2ccccc2)n(C)c1=O
InChIKey: XYMXFWACOPWRFP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase X, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30837
Assay: Inhibition of recombinant human ALDH1B1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.53, ALogP 0.76, HBA 8, HBD 1, PSA 108.15, QED 0.59
Compound (SMILES): O/C(=C(\C([S-])=Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: YQCWHBGIGOFXDI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.52, ALogP 5.06, HBA 5, HBD 1, PSA 54.93, QED 0.16
Compound (SMILES): Cc1nc2cc3c(cc2c(C)c1C(=O)OC(C)C)OCO3.Cl
InChIKey: AJABTCZWMFYRPM-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 287.31, ALogP 3.15, HBA 5, HBD 0, PSA 57.65, QED 0.79
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1cnc2c(nnn2-c2cccc(OC)c2)c1=O
InChIKey: HTPNMLDHJCFPCD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.43, ALogP 2.02, HBA 9, HBD 1, PSA 113.16, QED 0.49
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCCCCC1)OCO3
InChIKey: OGDDSGHWIILRTD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.52, ALogP 2.8, HBA 10, HBD 1, PSA 107.65, QED 0.63
Compound (SMILES): O=C(/C=C/NCc1cccnc1)c1ccc(-c2ccccc2)cc1
InChIKey: UIZSZKQQMROFII-WYMLVPIESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.39, ALogP 4.23, HBA 3, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): CC(C)=CC(=O)Nc1nnc(C(C)C)s1
InChIKey: VKFLBUAPIFTOII-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 225.32, ALogP 2.57, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1nc(-c2ccc(Cl)cc2)ccc1-c1noc(-c2cccs2)n1
InChIKey: ZBGMQJPUYUBZBH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.83, ALogP 5.19, HBA 6, HBD 0, PSA 61.04, QED 0.5
Compound (SMILES): Br.Cc1csc(Nc2cccc3ccccc23)n1
InChIKey: PZGMHHQSNKTIPV-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 240.33, ALogP 4.35, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCCCOc1ccc(C(=O)N2CCCC2)cc1
InChIKey: ZJWRHNCJQBVNGI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.34, ALogP 3.1, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc(C(=O)C(C)OC(=O)c2cccc(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c2)cc1
InChIKey: LOIPDGFJRKDXSJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 533.99, ALogP 4.59, HBA 8, HBD 1, PSA 117.23, QED 0.3
Compound (SMILES): CCOc1ccc(NC(=O)N(CCC(C)C)C(C)c2ccco2)cc1
InChIKey: JWZAZRZNUZJJHL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.46, ALogP 5.32, HBA 3, HBD 1, PSA 54.71, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1
InChIKey: AHNZBTGLZGBUOU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.51, ALogP 1.79, HBA 5, HBD 2, PSA 118.8, QED 0.69
Compound (SMILES): COc1ccc(Cc2nc(C(=O)NCc3ccccc3OC)cs2)cc1
InChIKey: QMVKRKQZFLJMBG-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.46, ALogP 3.68, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): CCOC(=O)C1CCCN(c2oc(-c3ccc(OC)cc3)nc2C#N)C1
InChIKey: GQCPYISBDUSSKB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.39, ALogP 3, HBA 7, HBD 0, PSA 88.59, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIKey: MGNAGOMNBHYNFE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 468.47, ALogP 5.42, HBA 7, HBD 1, PSA 112.43, QED 0.24
Compound (SMILES): CC(C)OCCCn1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: AUNFUILAOBLWAV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.4, ALogP 4.05, HBA 6, HBD 0, PSA 65.97, QED 0.5
Compound (SMILES): O=C(OCC(F)(F)C(F)F)c1ccccc1C(=O)Oc1ccc(F)cc1F
InChIKey: SQOOOVPRBAGELK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.25, ALogP 4.24, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C(c2cc(Br)ccc2O)c2sc(O)nc2S1
InChIKey: YDBKLYDGGUSMLV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.31, ALogP 3.15, HBA 9, HBD 2, PSA 105.95, QED 0.68
Compound (SMILES): Cc1cccnc1NC(=S)NC(=O)/C=C/c1ccco1
InChIKey: WZXQVRHEKYFHOG-VOTSOKGWSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 287.34, ALogP 2.51, HBA 4, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)/C=C/c2ccc(C)o2)n1
InChIKey: FYUFBWLTXJJOEA-AATRIKPKSA-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 248.31, ALogP 3, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2snnc2c1
InChIKey: TTXSFUXPVMCFAY-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 270.32, ALogP 3.34, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CCOc1ccc(CC(=O)C2=C(N3CCOCC3)CC(C)(C)CC2=O)cc1OCC
InChIKey: AIGZCAKCCCZISE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.53, ALogP 3.57, HBA 6, HBD 0, PSA 65.07, QED 0.61
Compound (SMILES): COc1ccc2[nH]c3nc(SCC(=O)NNC(=O)c4ccc(OC)c(OC)c4)nnc3c2c1
InChIKey: SLYNKXZVJIIDSL-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.5, ALogP 2.09, HBA 9, HBD 3, PSA 140.35, QED 0.27
Compound (SMILES): Cc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: RFTKKJMESXPXLC-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 = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.74, ALogP 3.94, HBA 3, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CCOC(=O)C1CCCN(C(c2ccccn2)c2c(C)[nH]c3ccccc23)C1
InChIKey: FPXBSNFPTGKXLT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.49, ALogP 4.24, HBA 4, HBD 1, PSA 58.22, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccccc2Cl)cn1
InChIKey: KGNTURBTSFOMRB-CCEZHUSRSA-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 419.72, ALogP 4.28, HBA 4, HBD 1, PSA 74.28, QED 0.56
Compound (SMILES): CCCCN1C(=O)C2(NNc3ccccc3O2)c2ccccc21
InChIKey: GIARZSALMUOKQS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 3, HBA 4, HBD 2, PSA 53.6, QED 0.91
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc(Cl)c1
InChIKey: NNOLHIYETJFEDS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 10438 nM (pChEMBL 4.980000019073486)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Cc1sc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C#N)c1C
InChIKey: FSFGDIJWLCOULW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 371.53, ALogP 4.66, HBA 4, HBD 2, PSA 64.92, QED 0.75
Compound (SMILES): CCOC(=O)c1c(N)sc2c(OC)c(Br)ccc12
InChIKey: IEHYVYZADVHGFF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.2, ALogP 3.43, HBA 5, HBD 1, PSA 61.55, QED 0.88
Compound (SMILES): NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIKey: QVMZLLLNHPRRCY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.4, ALogP 1.78, HBA 6, HBD 4, PSA 108.72, QED 0.24
Compound (SMILES): Cc1c(OCc2ccc([N+](=O)[O-])cc2)ccc2c3c(c(=O)oc12)CCC3
InChIKey: OCYWWYJGFGTKMV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 351.36, ALogP 4.08, HBA 5, HBD 0, PSA 82.58, QED 0.4
Compound (SMILES): CCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)s1
InChIKey: QXDXZQAGNCQLAG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 288.4, ALogP 2.53, HBA 6, HBD 2, PSA 99.62, QED 0.87
Compound (SMILES): N#C/C(=C(/O)c1ccco1)c1nc2ccccc2s1
InChIKey: FZMOVWVPQOHLKQ-LCYFTJDESA-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 268.3, ALogP 3.84, HBA 5, HBD 1, PSA 70.05, QED 0.57