lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cccc(C(=O)/C=C/c2ccco2)c1
InChIKey: RQWXBPMJZHPGEX-BQYQJAHWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 255.27, ALogP 3.13, HBA 3, HBD 1, PSA 59.31, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: DUOGQAVYHWVANM-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 330.34, ALogP 3.89, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): COC(=O)C(Cc1ccc(OC(=O)c2ccc(C)cc2)cc1)N1Cc2ccccc2C1=O
InChIKey: KZDMFKHCOHVCEM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.47, ALogP 3.95, HBA 5, HBD 0, PSA 72.91, QED 0.44
Compound (SMILES): CCCc1ccc(OC(=O)c2ccc(O)cc2Cl)cc1
InChIKey: KLRCTKSAAPBESE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.75, ALogP 4.22, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1cccnc1
InChIKey: MZDORSSHNSEDHI-ZDLGFXPLSA-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 395.51, ALogP 4.48, HBA 6, HBD 0, PSA 51.27, QED 0.48
Compound (SMILES): COc1ccc(CCn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1OC
InChIKey: LYXSDSOWXJTIFZ-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 400.44, ALogP 4.5, HBA 7, HBD 0, PSA 75.2, QED 0.42
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccc(O)cc2)cc(Cl)c2nonc12
InChIKey: OBXCWWZWQQDMOY-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.67, ALogP 3.23, HBA 7, HBD 2, PSA 114.32, QED 0.43
Compound (SMILES): O=c1c(-c2nc3ccccc3s2)cccn1Cc1ccc(Cl)cc1
InChIKey: NJBQVRBAOLADEO-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.85, ALogP 4.83, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): Cc1nc(Nc2ccc(Cl)cc2Cl)sc1C(=O)Nc1ccccc1
InChIKey: PTGGRWFHHILYEO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.28, ALogP 5.75, HBA 4, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): Nc1cc(C(F)(F)F)ccc1Nc1ccccc1
InChIKey: JTIMILPRKMFOMI-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 = 14592 nM (pChEMBL 4.840000152587891)
Descriptors: MW 252.24, ALogP 4.03, HBA 2, HBD 2, PSA 38.05, QED 0.79
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(S)=NC3CCCCC3)CC2)c1
InChIKey: CXYWYPGHWJZAQV-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 371.47, ALogP 4.45, HBA 2, HBD 1, PSA 18.84, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)CSc2nnnn2C(C)C)c(C)c1
InChIKey: PKSDBOHRJIKZGT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.39, ALogP 2.85, HBA 6, HBD 0, PSA 60.67, QED 0.63
Compound (SMILES): C=CCOc1ccccc1C1C2=C(O)CC(C)(C)CC2=Nc2c1c(=O)n(C)c(=O)n2C
InChIKey: GEGWULGTCIMPAW-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 421.5, ALogP 3.5, HBA 7, HBD 1, PSA 85.82, QED 0.77
Compound (SMILES): N#C/C(=C\N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1nc2ccccc2s1
InChIKey: BQPBTSDVGARJHD-SAPNQHFASA-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 404.5, ALogP 3.71, HBA 7, HBD 0, PSA 61.62, QED 0.62
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2oc3ccccc3c2n1
InChIKey: AEUVACXSTSXSIX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 5766 nM (pChEMBL 5.239999771118164)
Descriptors: MW 281.36, ALogP 3.92, HBA 4, HBD 0, PSA 42.16, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2nnc(-c3ccc(Br)cc3)o2)ccc1Cl
InChIKey: LMZMURZVCYYPQY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 470.78, ALogP 4.85, HBA 5, HBD 0, PSA 76.3, QED 0.51
Compound (SMILES): COc1ccc2c(COC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1
InChIKey: FVSIEBSXJMRLAD-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 425.48, ALogP 3.18, HBA 6, HBD 1, PSA 94.84, QED 0.56
Compound (SMILES): Cc1ccc(N)c(C(=O)c2ccc(Br)cc2)c1
InChIKey: WQYHOTVCSYGKMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.16, ALogP 3.57, HBA 2, HBD 1, PSA 43.09, QED 0.68
Compound (SMILES): Cc1cc(C)c(C#N)c(Nc2ccc3c(c2)OCCO3)n1
InChIKey: DCMQCOMQASORMW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.31, ALogP 3.08, HBA 5, HBD 1, PSA 67.17, QED 0.92
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1c(F)ccc([N+](=O)[O-])c1F
InChIKey: SXWANEUGKHOYOT-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 414.37, ALogP 3.56, HBA 6, HBD 1, PSA 107.13, QED 0.52
Compound (SMILES): Cc1cc(O)nc2c(N=Nc3ccc(O)cc3)c(N)nn12
InChIKey: ULGKJVGYTSXNNV-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 284.28, ALogP 2.45, HBA 8, HBD 3, PSA 121.39, QED 0.62
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)NN)sc2c1
InChIKey: SXPAHRIQWOIDAN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.71, ALogP 2.17, HBA 4, HBD 2, PSA 64.35, QED 0.49
Compound (SMILES): CCCCCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(C)cc2)c1
InChIKey: NOUUOAPOBMUTGV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.55, ALogP 4.6, HBA 5, HBD 0, PSA 82.83, QED 0.3
Compound (SMILES): N#Cc1ccc(COc2ccc(CCO)cc2-n2nc3ccccc3n2)cc1
InChIKey: IXWIWOMPJRKDHC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.41, ALogP 3.41, HBA 6, HBD 1, PSA 83.96, QED 0.56
Compound (SMILES): CC1=CC(=Cc2sc3ccccc3[n+]2C)C=C(C)N1CC1CCCO1.F[B-](F)(F)F
InChIKey: MXZIBCLJLZKLCH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 1437.32 nM (pChEMBL 5.840000152587891)
Descriptors: MW 353.51, ALogP 4.41, HBA 3, HBD 0, PSA 16.35, QED 0.76
Compound (SMILES): C=CCOc1c(Cl)cc(CNc2ccc3[nH]c(O)nc3c2)cc1OC
InChIKey: MODVAHYVWAMINN-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 359.81, ALogP 4.11, HBA 5, HBD 3, PSA 79.4, QED 0.55
Compound (SMILES): COCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIKey: HZCHKJSROOTQJN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.71, ALogP 2.66, HBA 4, HBD 2, PSA 68.82, QED 0.87
Compound (SMILES): CCOC(=O)CNc1[nH]cnc2ncnc1-2
InChIKey: FRWPZDCYVQSDRP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 221.22, ALogP 0.28, HBA 6, HBD 2, PSA 92.79, QED 0.72
Compound (SMILES): CCN(CC)C(=O)CSc1ncnc2c(-c3cccs3)nsc12
InChIKey: CJWPVUGGJZFAAF-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 364.52, ALogP 3.78, HBA 7, HBD 0, PSA 58.98, QED 0.49
Compound (SMILES): Cc1nc2ccccc2nc1SCC(=O)N1CCC(C)CC1
InChIKey: HVIVNCUXWMPBIJ-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 315.44, ALogP 3.29, HBA 4, HBD 0, PSA 46.09, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(N2CCCC2)cc1
InChIKey: AYMYBVLHBKEGED-ONNFQVAWSA-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 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 371.82, ALogP 4.5, HBA 4, HBD 1, PSA 75.48, QED 0.48
Compound (SMILES): Cc1cccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc12
InChIKey: VLKQXFFNKIHBKB-UHFFFAOYSA-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 317.35, ALogP 4.38, HBA 3, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): Cn1c(O)c(N=NC(S)=Nc2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: AHYFIPCUISVDBK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.54, ALogP 3.75, HBA 7, HBD 2, PSA 108.85, QED 0.26
Compound (SMILES): Cc1cc(C)c(C#N)c(=N)o1
InChIKey: AWQLIMXWHWWNKQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 148.16, ALogP 1.25, HBA 3, HBD 1, PSA 60.78, QED 0.6
Compound (SMILES): CCC(C)c1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(OC)c2)cc1
InChIKey: CSTFMQDFWXRKGW-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 383.49, ALogP 3.72, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3cccc(F)c3)c2cc1OC
InChIKey: JJNMZCKNDACLSN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.44, ALogP 5.55, HBA 5, HBD 0, PSA 49.17, QED 0.37
Compound (SMILES): O=C(O)c1ccccc1NN=C1CCCCC1
InChIKey: WPTNECWJEHGCKG-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 232.28, ALogP 3.12, HBA 3, HBD 2, PSA 61.69, QED 0.79
Compound (SMILES): CC(C)c1n[nH]c2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIKey: OFHLATCYEMCERE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.4, ALogP 3.56, HBA 7, HBD 2, PSA 127.16, QED 0.51
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3ccccc3)nc1-2
InChIKey: ZBBQJWOAWRRPPL-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.39, ALogP 3.98, HBA 4, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): O=C(CC(SCCO)c1ccc2c(c1)OCO2)c1cccs1
InChIKey: ILZOKRYZRVJBOM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.43, ALogP 3.52, HBA 6, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1cccc([N+](=O)[O-])c1
InChIKey: IPFYTDRKGKCPEX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.27, ALogP 3.36, HBA 5, HBD 0, PSA 82.33, QED 0.32
Compound (SMILES): CCCCCCCCCCOC(=O)Cn1c(COc2ccccc2)[n+](C)c2ccccc21.[Cl-]
InChIKey: KIZSRMGHBPTRQI-UHFFFAOYSA-M
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7967 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.6, ALogP 5.73, HBA 4, HBD 0, PSA 44.34, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)CN=C(S)c2cccc(Cl)c2)cc1
InChIKey: STIXZQAZUSMSDC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.87, ALogP 3.76, HBA 3, HBD 1, PSA 46.5, QED 0.52
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CCS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIKey: APJAMNXFQVWROD-HKWRFOASSA-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 488.59, ALogP 3.02, HBA 7, HBD 1, PSA 109.85, QED 0.54
Compound (SMILES): COCCn1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: VFLDTXSFANMPNT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.31, ALogP 2.89, HBA 6, HBD 0, PSA 65.97, QED 0.58
Compound (SMILES): NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21
InChIKey: PNAGZOHUYOJFOI-TVFCKZIOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.38, ALogP 1.7, HBA 4, HBD 1, PSA 83.71, QED 0.81
Compound (SMILES): CCOc1cc(CNc2ncc(-c3ccc(OC)cc3)n2C)ccc1O.O=C(O)C(=O)O
InChIKey: GMKPOIBTEKDRPX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.42, ALogP 3.81, HBA 6, HBD 2, PSA 68.54, QED 0.68
Compound (SMILES): COc1ccc(C(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: UKAUPWVVVABNBV-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 380.46, ALogP 4.48, HBA 4, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1C1CCCCC1
InChIKey: WXGPATLNQUUVPE-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.5, ALogP 3.21, HBA 4, HBD 0, PSA 45.55, QED 0.46
Compound (SMILES): CC1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4)o3)c2C#N)C1
InChIKey: OHVAWMZECDBXHZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.52, ALogP 4.53, HBA 7, HBD 1, PSA 91.81, QED 0.62
Compound (SMILES): Cc1ccccc1C(=O)Oc1ccc(Sc2ccc(O)cc2)cc1
InChIKey: QBSQUMNFLQGRAU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.41, ALogP 5.07, HBA 4, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)CN=C(N=C(S)N(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: JQFAJWWVEYHTFZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499.66, ALogP 6.3, HBA 3, HBD 1, PSA 62.1, QED 0.19
Compound (SMILES): O=C1C(Cl)=C(NCc2cccnc2)C(=O)c2ccccc21
InChIKey: ZTXDNERBBRUWDG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.73, ALogP 2.7, HBA 4, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1C1CCCC1
InChIKey: LYUDETFAUMNHNI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.47, ALogP 2.82, HBA 4, HBD 0, PSA 45.55, QED 0.47
Compound (SMILES): Cc1nn(CCO)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: UNYSRPRQSLOJNF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.33, ALogP 3.48, HBA 5, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1cc(=O)n2c3c(sc2n1)C(=O)N(Cc1ccccc1)C3=O
InChIKey: ZSUGPYWFYLBHLZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 325.35, ALogP 1.86, HBA 6, HBD 0, PSA 71.75, QED 0.67
Compound (SMILES): Cc1cc(O)ccc1Nc1nc(-c2sc(N)nc2C)cs1
InChIKey: IGBSDTCRJZLBPU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.43, ALogP 3.91, HBA 7, HBD 3, PSA 84.06, QED 0.64
Compound (SMILES): CCOc1ccc2nc(O)c(C(c3nnnn3Cc3ccco3)N3CCN(C)CC3)cc2c1
InChIKey: YLIZIECGSDPRBJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.52, ALogP 2.3, HBA 10, HBD 1, PSA 105.57, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(O)cc1)O2
InChIKey: PTQFQYKDIQOOMX-NVNXTCNLSA-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 = 3737.66 nM (pChEMBL 5.429999828338623)
Descriptors: MW 296.28, ALogP 2.8, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): OC(CNCCc1ccc(Cl)cc1)COc1ccc2ccccc2c1
InChIKey: HTUFETLGSIIEPM-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 355.87, ALogP 4.07, HBA 3, HBD 2, PSA 41.49, QED 0.6
Compound (SMILES): O=C(COC(=O)c1cccc(Br)c1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: PVTBGYDOKGSIPU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.27, ALogP 4.02, HBA 5, HBD 1, PSA 89.54, QED 0.46
Compound (SMILES): Cl.c1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: KCHQNFRMZGYFLL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.36, ALogP 4.58, HBA 5, HBD 2, PSA 62.98, QED 0.56
Compound (SMILES): CCc1ccc2nc(NC(=O)CSCc3c(C)noc3C)sc2c1
InChIKey: SCZQCCRFSSMNNI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.49, ALogP 4.34, HBA 6, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): FC(F)(F)c1ccccc1N=C(S)Nc1cccc2cnccc12
InChIKey: MPHOANNAMFUFPA-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 347.37, ALogP 5.28, HBA 2, HBD 2, PSA 37.28, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1cccs1
InChIKey: SZEJCYRSPJKVSH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.86, ALogP 4.84, HBA 5, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCOc1cc(S(=O)(=O)NC2CCCCCC2)ccc1F
InChIKey: ZJUOLARXDHEVRS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.41, ALogP 3.23, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1occc1C(=O)/C(C#N)=C/c1cc(O)c(O)c(Cl)c1
InChIKey: ABTYXTTVFMYFEZ-ONNFQVAWSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.7, ALogP 3.44, HBA 5, HBD 2, PSA 94.46, QED 0.39
Compound (SMILES): Cc1cccc(C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1
InChIKey: YGGLDLUKCYZHBJ-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 413.43, ALogP 3.91, HBA 5, HBD 2, PSA 108.29, QED 0.6
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)c1
InChIKey: PTIMABRMLFXUPG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.5, ALogP 4.42, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1c([N+](=O)[O-])ncn1C
InChIKey: YWHNQFLXKVFHTO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 219.22, ALogP 0.12, HBA 6, HBD 0, PSA 95.1, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3n2)cc1OC
InChIKey: JRGHRLVWXOQJGK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 446.39, ALogP 3.96, HBA 7, HBD 1, PSA 90.89, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(S)=Nc2cccc3cnccc23)c1
InChIKey: YJDNIGRFMJSDIZ-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 = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.5, ALogP 3.51, HBA 4, HBD 2, PSA 74.66, QED 0.41
Compound (SMILES): Clc1ccc2c(c1)C1=C(C(c3ccncc3)O2)C(c2ccc(Br)cc2)n2ncnc2N1
InChIKey: JXUBIVPIZLNBAS-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 492.76, ALogP 5.65, HBA 6, HBD 1, PSA 64.86, QED 0.39
Compound (SMILES): Fc1ccc(NCc2cn3ccccc3n2)cc1
InChIKey: KEDRVNABWUCIII-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 241.27, ALogP 3.09, HBA 3, HBD 1, PSA 29.33, QED 0.76
Compound (SMILES): COc1cc(CNc2ccccc2SC)ccc1O
InChIKey: MVAFKNJHVWDJGK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.37, ALogP 3.73, HBA 4, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)c1ccccc1O
InChIKey: NQYVRHPJMXWFED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.36, ALogP 3.85, HBA 4, HBD 3, PSA 74.25, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NCCCN(C)C)cc3c2[nH]c2ccccc23)cc1
InChIKey: WDNCPZMGPMBMSD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 386.5, ALogP 4.37, HBA 3, HBD 2, PSA 61.02, QED 0.48
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)N2C(C)CCCC2C)CC1.O=C(O)C(=O)O
InChIKey: VEAVUKZYCVPKNL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.44, ALogP 2.05, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)N3C(=C2C#N)Sc2ccccc23)cc1
InChIKey: DPKNFUGYUNCRJD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.45, ALogP 4.22, HBA 6, HBD 1, PSA 86.07, QED 0.87
Compound (SMILES): NC1=NN=C(N2N=C(c3ccc(Br)cc3)CC2(O)C(F)(F)F)n2ncnc2C1
InChIKey: YLJPFCULEJZYEL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.21, ALogP 1.43, HBA 9, HBD 2, PSA 117.28, QED 0.67
Compound (SMILES): COCCOC(=O)c1sc(=S)n(CCOC)c1N
InChIKey: DWFOHUAXYUCJHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.38, ALogP 1.31, HBA 8, HBD 1, PSA 75.71, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(=O)[nH]c3c(C(=O)NCC4CCCO4)sc(=S)n3c2c1
InChIKey: DGZDTFRKSDVUIZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 29230 nM (pChEMBL 4.53000020980835)
Descriptors: MW 494.6, ALogP 3.41, HBA 7, HBD 3, PSA 104.7, QED 0.36
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2o1
InChIKey: CFCPHONVNCNNJG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.4, ALogP 3.74, HBA 6, HBD 1, PSA 81.43, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)c1
InChIKey: ZZZNVZMIBLYSAK-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.36, ALogP 3.53, HBA 4, HBD 2, PSA 68.18, QED 0.78
Compound (SMILES): Cc1ccc(N2C(=O)S/C(=C/c3cn(C)c4ccccc34)C2=O)cc1
InChIKey: VTRNZWNIPWCZGN-WOJGMQOQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.43, ALogP 4.73, HBA 4, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1cccs1
InChIKey: UHFQJVBFNDHGCA-GXDHUFHOSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.37, ALogP 2.59, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): Cl.ClCC1=Nc2cccc3cccc(c23)N1
InChIKey: VDPGJYUNPDJHCI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 216.67, ALogP 3.53, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): CCOc1ccccc1-c1nn2c(Cc3ccccc3)nnc2s1
InChIKey: PJQBWHIIFBSJPK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.42, ALogP 3.84, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc2s1
InChIKey: BHJWWUXRFXEFCA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.62, ALogP 2.4, HBA 9, HBD 0, PSA 102.48, QED 0.38
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: RUGQVXURULICTI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.49, ALogP 3.02, HBA 6, HBD 0, PSA 71.7, QED 0.6
Compound (SMILES): CCCCCCCCCCCCOC[n+]1cn(C)c2ccccc21.[Cl-]
InChIKey: DNCHJNNWHXJYSY-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.52, ALogP 5.36, HBA 2, HBD 0, PSA 18.04, QED 0.36
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O
InChIKey: LLKOIOPUDUDOFR-FJGPGAONSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 55941 nM (pChEMBL 4.251999855041504)
Descriptors: MW 342.37, ALogP 3.2, HBA 5, HBD 0, PSA 69.67, QED 0.63