lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1
InChIKey: GHMDPLJULMIJGV-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 340.38, ALogP 3.3, HBA 4, HBD 1, PSA 67.87, QED 0.93
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1C
InChIKey: FHMBETIPQZSLBF-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.5, ALogP 4.78, HBA 6, HBD 1, PSA 72.95, QED 0.47
Compound (SMILES): Cc1ccc(Cl)cc1N=C1N=C(S)N(C(C)C)C12CCCCC2
InChIKey: CDHQNSBDJPCPLW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.93, ALogP 5.39, HBA 2, HBD 1, PSA 27.96, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(=O)(=O)NC(C)C
InChIKey: AHKCFZQTXFJCDL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.56, ALogP 4.76, HBA 7, HBD 2, PSA 102.44, QED 0.41
Compound (SMILES): CCNC(=O)COC(=O)CCC(=O)c1cccs1
InChIKey: CDDQAQPBRRMWHR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.32, ALogP 1.39, HBA 5, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)COc2ncnc3sc(C)c(C)c23)c1
InChIKey: OATRSMKEWYHNEK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.41, ALogP 3.33, HBA 6, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): CC(C)N1CCN(Cc2ccc(C#CCCO)cc2)CC1CCO
InChIKey: COIIFRBBUPMGIY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.47, ALogP 1.7, HBA 4, HBD 2, PSA 46.94, QED 0.78
Compound (SMILES): CCC(Sc1ncnc2sc(C)c(C)c12)C(=O)OC
InChIKey: OOUKYFUUFDBBHO-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 296.42, ALogP 3.35, HBA 6, HBD 0, PSA 52.08, QED 0.49
Compound (SMILES): Cc1cc(=O)oc2cc(OC(=O)CCN3C(=O)c4ccccc4C3=O)ccc12
InChIKey: CNXFUCHWWVCFBK-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 377.35, ALogP 2.69, HBA 6, HBD 0, PSA 93.89, QED 0.3
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)CC1
InChIKey: BWDIIPBAILAAOX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.57, ALogP 4.29, HBA 5, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COC(=O)c1ccc2c(=O)n3c(nc2c1)SCC(c1ccccc1)=N3
InChIKey: SRJUCPRDDMEBDZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.39, ALogP 2.54, HBA 7, HBD 0, PSA 73.55, QED 0.52
Compound (SMILES): O=C(CCC1COc2ccccc2O1)Nc1ccc(Cl)cn1
InChIKey: ROUTYMHGGMPABL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.76, ALogP 3.29, HBA 4, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1cccc(Cl)c1
InChIKey: BKWUKPOOWCNEMJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.85, ALogP 5.52, HBA 4, HBD 2, PSA 55.87, QED 0.47
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1
InChIKey: JRWQHMFCYXEIEJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.51, ALogP 2.42, HBA 11, HBD 2, PSA 165.28, QED 0.23
Compound (SMILES): Fc1ccc(OCCOCCOc2cccc3[nH]ccc23)cc1
InChIKey: TXBUTRJMJOQAAS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.34, ALogP 3.78, HBA 3, HBD 1, PSA 43.48, QED 0.64
Compound (SMILES): Cc1ccccc1CS(=O)(=O)c1snnc1C
InChIKey: ZRAFMIBOPHCIAF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.36, ALogP 2.13, HBA 5, HBD 0, PSA 59.92, QED 0.86
Compound (SMILES): O=C1CCCN1CC(O)CS(=O)(=O)c1ccccc1
InChIKey: CDVZSIGBJJKZGA-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 1716 nM (pChEMBL 5.760000228881836)
Descriptors: MW 283.35, ALogP 0.44, HBA 4, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): Cc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1
InChIKey: VREHNNDXWACBJM-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 380.43, ALogP 3.13, HBA 8, HBD 1, PSA 98.21, QED 0.53
Compound (SMILES): Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O
InChIKey: YMEGAJHKXJFKJV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 327.26, ALogP 1.36, HBA 5, HBD 1, PSA 73.1, QED 0.9
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCN(Cc3ccccc3)CC1)c1cc(Cl)ccc12
InChIKey: GTSWEASKGKSAIN-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 533.06, ALogP 4.84, HBA 8, HBD 1, PSA 92.49, QED 0.33
Compound (SMILES): Cc1cc(-c2nc(C)c(C(=O)NNS(=O)(=O)c3ccc(Cl)cc3Cl)s2)no1
InChIKey: LPEQDSBDXRVBRW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.33, ALogP 3.35, HBA 7, HBD 2, PSA 114.19, QED 0.58
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)s1
InChIKey: VVBKWGCXTDLOEN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.51, ALogP 3.1, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1nc2nc(C)c(C)c(C)n2n1
InChIKey: UKCUJWJPFHYFNX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 359.46, ALogP 2.26, HBA 6, HBD 0, PSA 80.46, QED 0.7
Compound (SMILES): O=C(NNC(=S)NCC1CCCO1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: VJXGUZLKSIAWIK-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 = 1113.5 nM (pChEMBL 5.949999809265137)
Descriptors: MW 428.54, ALogP 0, HBA 6, HBD 3, PSA 109, QED 0.44
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIKey: FCQQSWBWHBFVGN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.35, ALogP 2.5, HBA 4, HBD 2, PSA 92.7, QED 0.88
Compound (SMILES): Cl.O=C(OC1C2CCC1C1CN(CCc3ccccc3)CC12)c1ccccc1
InChIKey: LYPABTROVHADGZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 361.49, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3cc(C)cc(C)c3)c2C1=O
InChIKey: YMSSAUSEHVXTRN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.41, ALogP 3.16, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CCCCOc1ccc(-n2nc(C)cc2C)nn1
InChIKey: GBBXLVBXGQMSMF-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 246.31, ALogP 2.46, HBA 5, HBD 0, PSA 52.83, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(SCc2ccc(C)cc2)nc1N
InChIKey: HDWCWBJSJMBPDY-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 303.39, ALogP 2.84, HBA 6, HBD 1, PSA 78.1, QED 0.52
Compound (SMILES): Cc1c(C(=O)Nc2c(F)cc(F)cc2Br)sc2ncn(CC(=O)N3CCCC3)c(=O)c12
InChIKey: LJUJFALSCPFJOR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 511.35, ALogP 3.68, HBA 6, HBD 1, PSA 84.3, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCCc3ccccc32)s1)N1CCCc2ccccc21
InChIKey: HMLLXAPFHIVKFF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.52, ALogP 4.93, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2cccc(F)c2)cc1
InChIKey: FRZPHDZNDHHXQG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 463.53, ALogP 1.74, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1nnc(C2=COCCO2)o1
InChIKey: TYSOYXAZUQDJLE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.16, ALogP 2.74, HBA 7, HBD 1, PSA 95.71, QED 0.86
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)N1CCCCC1
InChIKey: PMIRSUMMDKSKOB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.24, ALogP 3.99, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CCn1c(C(=O)N2CCC(C(=O)NCc3ccc(OC)cc3)CC2)cc2sccc21
InChIKey: QLONNRGCFSVABQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.55, ALogP 3.9, HBA 5, HBD 1, PSA 63.57, QED 0.65
Compound (SMILES): O=C(Nc1cccn(Cc2ccc(F)cc2)c1=O)NC1CCCCC1
InChIKey: BENWIZDCCMMRHJ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.4, ALogP 3.49, HBA 3, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2cc(-c3ccccc3Cl)no2)cc1
InChIKey: LCAYWDANTWYSBO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.84, ALogP 3.48, HBA 5, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1
InChIKey: RNQONAGAKMNNAK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 434.4, ALogP 2.35, HBA 9, HBD 1, PSA 135.46, QED 0.34
Compound (SMILES): CNC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1
InChIKey: IZNYMWNGYYWXPI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.35, ALogP 2.66, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): COc1ccc(OC)c(-c2csc(N(C)C(=O)c3ccco3)n2)c1
InChIKey: XQPDDMZJSNWAKI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.39, ALogP 3.7, HBA 6, HBD 0, PSA 64.8, QED 0.71
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c1
InChIKey: SKSDBNFSBXOZKS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 423.43, ALogP 5.24, HBA 5, HBD 2, PSA 97.36, QED 0.4
Compound (SMILES): CCOc1ccc(-c2nc(CN3CCCCC3CCn3cccn3)c(C)o2)cc1
InChIKey: DTEYRIFHHIHDHU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 9627 nM (pChEMBL 5.019999980926514)
Descriptors: MW 394.52, ALogP 4.69, HBA 6, HBD 0, PSA 56.32, QED 0.55
Compound (SMILES): O=C(NP(=O)(N1CCOCC1)N1CCOCC1)C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: HNVOUHKVRZNZOZ-XDOYNYLZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 502.55, ALogP 2.34, HBA 6, HBD 1, PSA 83.58, QED 0.59
Compound (SMILES): CCc1cccc(C)c1N=C(S)NCc1ccccc1
InChIKey: AEUFQGFXEGFIHQ-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 284.43, ALogP 4.26, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CCN1CCN(CCNC(=O)c2ccc(/C=C3\Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1
InChIKey: LKWNQQVTFQKJHY-ANYBSYGZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 544.7, ALogP 4.87, HBA 5, HBD 1, PSA 55.89, QED 0.41
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2=O.O=C(O)CCC(=O)O
InChIKey: DTGDKABBISMXMQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 212.25, ALogP 2.34, HBA 3, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): O=C(NC(=S)NC1CCCCC1)c1ccccc1[N+](=O)[O-]
InChIKey: MSBDXGHWXGOQFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.38, ALogP 2.53, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): O=C(NCCN1CCOCC1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIKey: XYSWSCBQFFAFRD-JZJYNLBNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.46, ALogP 1.91, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCCC1)c1ccncc1)c1ccco1
InChIKey: RSSDXTODDVPBRN-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 480.59, ALogP 3.68, HBA 6, HBD 2, PSA 104.54, QED 0.49
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCc1ccccc1
InChIKey: CNGJQNQKHOVOAD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.33, ALogP 3.04, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cn1)c1cnc(Cl)c(Br)c1
InChIKey: DJIRXHHPTVGHLW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 383.05, ALogP 3.35, HBA 4, HBD 1, PSA 71.95, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: WRWPPHMCHXLSNS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 278.26, ALogP 3.62, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCCSc2nc3ccccc3[nH]2)c1
InChIKey: DBRBLXYASZLNEH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.46, ALogP 4.69, HBA 3, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): COc1ccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c(OC)c1
InChIKey: HIGATEYZVFAQKO-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8968 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.48, ALogP 3.97, HBA 7, HBD 0, PSA 70.65, QED 0.41
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: GDQYGKUCRUMAIP-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 406.24, ALogP 2.7, HBA 5, HBD 2, PSA 105.85, QED 0.49
Compound (SMILES): O=C(CCC1CCCC1)N1CCN(C(=O)COc2ccccc2)CC1
InChIKey: KNSHTZFYCWNUHJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.46, ALogP 2.71, HBA 3, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N(C)c3nc(-c4ccccc4)cs3)n12
InChIKey: DLPNYXAJRXKNEW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.6, ALogP 5.08, HBA 8, HBD 0, PSA 72.62, QED 0.32
Compound (SMILES): COC(=O)c1[nH]nc2c1C(=O)N(C1CCCCC1)C2=O
InChIKey: XSTGQIVWCCCBEC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.28, ALogP 1.12, HBA 5, HBD 1, PSA 92.36, QED 0.65
Compound (SMILES): O=S(=O)(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccccc1
InChIKey: GKTBXQAILXAKAE-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 479.62, ALogP 1.9, HBA 6, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): COc1ccc(-c2noc(=O)n2CC(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: AYVSYHXANSDAGJ-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 407.47, ALogP 2.99, HBA 6, HBD 0, PSA 77.57, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(N)n(C(=O)Cc3ccccc3)n2)cc1
InChIKey: MDIYVBOFPAESAX-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  2049.75 nM (pChEMBL 5.688000202178955)
Descriptors: MW 308.34, ALogP 2.42, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): Cn1nc(-c2ccccc2)c(CSc2ccccc2Cl)c1Cl
InChIKey: NEFIWPQKLRFWCZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.29, ALogP 5.69, HBA 3, HBD 0, PSA 17.82, QED 0.56
Compound (SMILES): CCCCc1nnc(SCCSc2nnc(CCCC)n2N)n1N
InChIKey: OBCMOTKFXJCCIS-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 370.55, ALogP 1.87, HBA 10, HBD 2, PSA 113.46, QED 0.35
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: ZHSZPPWCEGYCBK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.79, ALogP 3.54, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): O=C(O)C1CCC(NSc2ccccc2[N+](=O)[O-])CC1
InChIKey: OVWRPFFTNXDLSN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.35, ALogP 2.83, HBA 5, HBD 2, PSA 92.47, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc(OC(=O)c3cccs3)n2)cc1
InChIKey: RFFHSBOCCUWNEY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.41, ALogP 2.71, HBA 7, HBD 0, PSA 78.26, QED 0.68
Compound (SMILES): COc1ccc(CC(C)N2CCN(Cc3ccccc3)CC2)c(OC)c1
InChIKey: AUBXBUBULXKDTC-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 354.49, ALogP 3.45, HBA 4, HBD 0, PSA 24.94, QED 0.76
Compound (SMILES): Cc1cccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)c1
InChIKey: PEGVEARJRCXKBJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.36, ALogP 4.54, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): CCOC(=O)C(C)(C)C(=O)C(C)(C)C(O)c1ccccn1
InChIKey: NMWHHACJAGKGTC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.36, ALogP 2.3, HBA 5, HBD 1, PSA 76.49, QED 0.64
Compound (SMILES): COc1cc(C2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCCCC2)ccc1O
InChIKey: UHMCEGHJRSXJRY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.54, ALogP 4.86, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): CCc1cccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1
InChIKey: OZGRZNMXQSEURF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.55, ALogP 3.97, HBA 6, HBD 1, PSA 75.94, QED 0.69
Compound (SMILES): Cc1cc(Cl)ccc1NNC(=O)c1snnc1C
InChIKey: QUUVZAAUSMJIJD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.76, ALogP 2.57, HBA 5, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): O=C1C2C3c4ccccc4C(c4ccccc43)C2c2nc3ccccc3n21
InChIKey: YKWULJVVXOGHSJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 3228 nM (pChEMBL 5.489999771118164)
Descriptors: MW 348.41, ALogP 4.68, HBA 3, HBD 0, PSA 34.89, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccco1
InChIKey: KNKOFJLWECLZIL-WJDWOHSUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.35, ALogP 3.17, HBA 5, HBD 0, PSA 68.98, QED 0.63
Compound (SMILES): O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)Nc1cccnc1
InChIKey: UQBBJXYGRAYEKF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.79, ALogP 3.35, HBA 5, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): CC(C)N(C(=O)CSc1nc2ccccc2n1Cc1ccc(F)cc1)C(C)C
InChIKey: QOXKZYRPNHIFLO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.54, ALogP 4.96, HBA 4, HBD 0, PSA 38.13, QED 0.53
Compound (SMILES): COc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C(=O)O)cc1OC
InChIKey: RNZHIXZMNBJXEB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 360.32, ALogP 2.49, HBA 6, HBD 2, PSA 128, QED 0.57
Compound (SMILES): CCN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WBAZWQQSKFCIIZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.86, ALogP 2.06, HBA 4, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2cc(C)sc2C)CC1
InChIKey: CYKNWLMLOIPISD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.51, ALogP 2.88, HBA 5, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1
InChIKey: LSIDHJBKTOAZTN-FIXWTPSTSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 568.64, ALogP 7.58, HBA 4, HBD 0, PSA 42.43, QED 0.23
Compound (SMILES): CC1(C)CC(=O)C(=NNc2cccc(F)c2C#N)C(=O)C1
InChIKey: UMCUDAWMHLPSCK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.29, ALogP 2.42, HBA 5, HBD 1, PSA 82.32, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)C2CCC(=O)N2)c([N+](=O)[O-])c1
InChIKey: HECVXHRVCBMXLA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.29, ALogP 0.66, HBA 6, HBD 2, PSA 127.64, QED 0.47
Compound (SMILES): C=CCN(CCNP(=O)(OCC)OCC)CP(=O)(OCC)OCC
InChIKey: PPVHVUWTLKMJPR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.37, ALogP 3.47, HBA 7, HBD 1, PSA 86.33, QED 0.32
Compound (SMILES): CCN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O
InChIKey: WHLQDPQWTKIGLW-KPKJPENVSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.33, ALogP 3.22, HBA 3, HBD 1, PSA 53.17, QED 0.85
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)Nc2cc(C)on2)o1
InChIKey: QGKGHRAWZIKZRJ-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 346.37, ALogP 2.77, HBA 8, HBD 1, PSA 103.28, QED 0.68
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2csnn2)c2cccc3ccccc23)o1
InChIKey: QDBNTGYRYFRCAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.57, ALogP 5.3, HBA 6, HBD 1, PSA 88.33, QED 0.34
Compound (SMILES): CCC(NCCOc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: UHKSNWDMWNLNDL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.82, ALogP 2.02, HBA 5, HBD 1, PSA 78.95, QED 0.47
Compound (SMILES): C=CCSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1
InChIKey: JPXLEAFCRFVZNB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.8, ALogP 3.6, HBA 3, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): CCCn1ncc(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c1C
InChIKey: TXMPMEQLXDHGQS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.54, ALogP 4.48, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): CC(C)c1ccc(COc2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: SKAAFAHDVIZLLT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.44, ALogP 3.86, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): N#CCCn1nnc(-c2ccccc2F)n1
InChIKey: SNVDBFURCIFKET-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 217.21, ALogP 1.39, HBA 5, HBD 0, PSA 67.39, QED 0.78
Compound (SMILES): CCCN1C(=O)/C(=C/Nc2ccccc2)SC1=S
InChIKey: HNEMFAIARIVJQD-LUAWRHEFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.4, ALogP 3.21, HBA 4, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CCc1ccc(NC(=O)c2cccnc2)cc1
InChIKey: AWDYUOAZBWLDPR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 226.28, ALogP 2.9, HBA 2, HBD 1, PSA 41.99, QED 0.87