lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1)N1CCc2scc[n+]2-c2ccccc21.[Br-]
InChIKey: AJIPLWSPJAMGKH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.41, ALogP 3.62, HBA 2, HBD 1, PSA 36.22, QED 0.68
Compound (SMILES): CCOC(=O)c1oc2cccc(O)c2c1CN1CCOCC1.Cl
InChIKey: HQQCZTXWFRWTMG-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.33, ALogP 2.15, HBA 6, HBD 1, PSA 72.14, QED 0.87
Compound (SMILES): O=C(CCC1CCCN(C(=O)c2ccoc2)C1)NCc1ccc(F)c(F)c1
InChIKey: CQLFXFCXQOOOFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.4, ALogP 3.51, HBA 3, HBD 1, PSA 62.55, QED 0.84
Compound (SMILES): Cc1cc(C)c(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)c(C)c1
InChIKey: MTQFLMJCTDRCSP-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 416.55, ALogP 5.44, HBA 4, HBD 1, PSA 62.12, QED 0.52
Compound (SMILES): CCC(C)NC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O
InChIKey: LRJUCCMRTBREAY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.4, ALogP 1.34, HBA 4, HBD 2, PSA 80.2, QED 0.84
Compound (SMILES): N#C/C(=C\c1ccc(OCCN2CCOCC2)cc1)C(=O)Nc1ccccc1
InChIKey: IAEPKUJRCYIAER-KNTRCKAVSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.44, ALogP 2.94, HBA 5, HBD 1, PSA 74.59, QED 0.59
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: LLJKTHNTQHUTAO-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 416.5, ALogP 2.91, HBA 6, HBD 1, PSA 77.1, QED 0.7
Compound (SMILES): CCc1sc(N2C(=O)C3C4CCC(C4=C(C)C)C3C2=O)nc1-c1ccccc1
InChIKey: SJECLOIEXPEKND-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 392.52, ALogP 4.85, HBA 4, HBD 0, PSA 50.27, QED 0.55
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3cccs3)c(O)nc12
InChIKey: YRBQBGKDZJVSBA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.45, ALogP 4.75, HBA 5, HBD 1, PSA 66.57, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1CN1CCN(c2nc(C)cc(C)c2C#N)CC1
InChIKey: GYEUGNGUGSIFHW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.88, ALogP 3.55, HBA 5, HBD 0, PSA 52.39, QED 0.82
Compound (SMILES): Cc1nc2sc(C(c3ccco3)N3CCOCC3)c(O)n2n1
InChIKey: AVSQPCDYTBQJQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.37, ALogP 1.82, HBA 8, HBD 1, PSA 76.03, QED 0.79
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1ccccc1
InChIKey: IZUMSURANMCBGG-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 355.78, ALogP 4.34, HBA 5, HBD 0, PSA 69.4, QED 0.5
Compound (SMILES): COC(=O)c1nc2ccccn2c1F
InChIKey: XPFMBPZXBGQIIM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 194.16, ALogP 1.26, HBA 4, HBD 0, PSA 43.6, QED 0.64
Compound (SMILES): N=C1/C(=C/c2ccc(Br)o2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12
InChIKey: DOIKRDDFKSNLDT-LYVGZQGXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.29, ALogP 2.67, HBA 6, HBD 1, PSA 102.33, QED 0.73
Compound (SMILES): CCOc1ccc(-n2c(S)nnc2-c2ccco2)cc1
InChIKey: LDDIAGDYZRPALL-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 287.34, ALogP 3.21, HBA 6, HBD 1, PSA 53.08, QED 0.75
Compound (SMILES): SC1=NCN(C2CCCCC2)CN1CCc1ccccc1
InChIKey: IYLHMGSAOGONBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.47, ALogP 3.38, HBA 3, HBD 1, PSA 18.84, QED 0.86
Compound (SMILES): CCC1=NN(C(=O)C(=O)Nc2ccc(Br)cc2)C(O)(C(F)(F)F)C1
InChIKey: BDNOHHVTDJYBSW-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 408.17, ALogP 2.64, HBA 4, HBD 2, PSA 82, QED 0.74
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3[nH]c(O)nc3c2)c1
InChIKey: VPTJHNQVMMEJFQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.41, ALogP 3.01, HBA 4, HBD 4, PSA 90.04, QED 0.54
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)N(C)Cc3ccccn3)no2)cc1
InChIKey: SYEXAMXSSPZAKK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.39, ALogP 3.12, HBA 6, HBD 0, PSA 85.53, QED 0.6
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1cc(F)ccc1F
InChIKey: ZJBWFLPZTJQTEI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.25, ALogP 2.97, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOCC1
InChIKey: KCFWVGDTLACUKX-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 340.4, ALogP 0.18, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): Cc1nc2sc(C(c3cccs3)N3CC(C)CC(C)C3)c(O)n2n1
InChIKey: DUJNAGSMLZWJSU-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 362.52, ALogP 3.93, HBA 7, HBD 1, PSA 53.66, QED 0.77
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2n(n1)C(c1ccccc1)CC(=O)N2
InChIKey: SQHRSYCJJGYSLG-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 361.41, ALogP 2.78, HBA 5, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): COc1ccc2c(CC(=O)Nc3ccc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)coc2c1
InChIKey: FPLWFNGTYZKFPA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.51, ALogP 4.57, HBA 6, HBD 2, PSA 106.87, QED 0.38
Compound (SMILES): CCCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: ZJGOQWICKIRIIB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.84, ALogP 4.04, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): N#Cc1cn(Cc2cccc(Cl)c2)c2ccccc12
InChIKey: PDFYGPOATKAPDN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.73, ALogP 4.21, HBA 2, HBD 0, PSA 28.72, QED 0.68
Compound (SMILES): Cl.O=C(CN1CCN(C(=O)c2cccs2)CC1)NC1CCCCC1
InChIKey: UTUAXGUEXMTMLF-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 335.47, ALogP 1.95, HBA 4, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccc(Br)cc1)c1nc(-c2ccc(OC)cc2)cs1.Cl
InChIKey: OBCIISSQQXUUHR-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 502.48, ALogP 5.96, HBA 5, HBD 0, PSA 45.67, QED 0.34
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2)c1C
InChIKey: NCKJEVKMSGMNOF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 270.33, ALogP 2.76, HBA 2, HBD 2, PSA 61.96, QED 0.84
Compound (SMILES): CN1CCCc2cc(C#N)c(O)nc21
InChIKey: HWQGRSNNYLHZAF-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 189.22, ALogP 1.04, HBA 4, HBD 1, PSA 60.15, QED 0.66
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1
InChIKey: GMMMRPNJQNQHBQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 476.99, ALogP 2.24, HBA 5, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): Cc1ccc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)o1
InChIKey: LRDBXJXSQCFIQO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 316.79, ALogP 3.75, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): CCc1nnc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)s1
InChIKey: AHNVWWANNAUIGA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.41, ALogP 2.4, HBA 5, HBD 1, PSA 75.19, QED 0.93
Compound (SMILES): O=C(CNCc1ccncc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: CNZQYNNBRGOENX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.94, ALogP 2.64, HBA 5, HBD 2, PSA 91.4, QED 0.72
Compound (SMILES): CCN1CCN(C(=S)c2ccc(OC)cc2)CC1
InChIKey: QTDLKRSSFUXXOI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.39, ALogP 2.01, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): NC(=O)c1ccc2nc(NC(=O)c3ccc(N)cc3)sc2c1
InChIKey: GTBLZCPRMBVCGY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.35, ALogP 2.23, HBA 5, HBD 3, PSA 111.1, QED 0.64
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NNC(=O)c1ccccc1-n1cccc1
InChIKey: LNYMDJXKMAYTMZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.43, ALogP 1.89, HBA 6, HBD 2, PSA 106.5, QED 0.49
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
InChIKey: IQTSCQVKUZMTKG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.48, ALogP 2.99, HBA 6, HBD 1, PSA 81.18, QED 0.36
Compound (SMILES): Cn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1
InChIKey: BSGVXZDUDZQJNU-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 381.49, ALogP 3.82, HBA 7, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NCC(C)C)C2)cc1
InChIKey: XUOQMYKPYFAIIW-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 276.34, ALogP 1.96, HBA 4, HBD 1, PSA 59.92, QED 0.89
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O
InChIKey: PFJXVACTSSKGKJ-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 403.4, ALogP 2.01, HBA 8, HBD 1, PSA 108.11, QED 0.51
Compound (SMILES): Cc1ccc(N=Nc2c(N)nn3c(O)c4c(nc23)CCCC4)cc1
InChIKey: IGRBISRMLBUORW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 322.37, ALogP 3.62, HBA 7, HBD 2, PSA 101.16, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2nc3ccc(S(=O)(=O)NC(C)C)cc3s2)cc(OC)c1OC
InChIKey: HXBIPQXDUQGJRN-RMKNXTFCSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  9210 nM (pChEMBL 5.035999774932861)
Descriptors: MW 491.59, ALogP 3.66, HBA 8, HBD 2, PSA 115.85, QED 0.44
Compound (SMILES): Cc1ccc2c(C(=O)CN3CCOCC3)c(C)[nH]c2c1
InChIKey: NFOQFJHGNIWBHN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 272.35, ALogP 2.3, HBA 3, HBD 1, PSA 45.33, QED 0.87
Compound (SMILES): COc1cccc(NC(S)=NN=C2CCC(C(C)(C)C)CC2)c1
InChIKey: GEDXHXLJVUDZJO-ZHZULCJRSA-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 333.5, ALogP 4.99, HBA 3, HBD 2, PSA 45.98, QED 0.35
Compound (SMILES): COc1ccc(NC2=C(C(C)=O)C(c3ccc4c(c3)OCO4)C(C(C)=O)C(C)(O)C2)cc1
InChIKey: DXWPMPKRONMHRN-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 = 4432.7 nM (pChEMBL 5.349999904632568)
Descriptors: MW 437.49, ALogP 3.82, HBA 7, HBD 2, PSA 94.09, QED 0.71
Compound (SMILES): Br.CCc1ccc(C(=O)Cn2ccsc2=N)cc1
InChIKey: ORXHFIDEOGQKJR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 246.34, ALogP 2.47, HBA 4, HBD 1, PSA 45.85, QED 0.83
Compound (SMILES): CCOC(=O)C1(C)C(N=Nc2ccccc2Cl)=C(O)C(=O)N1c1ccccc1
InChIKey: HNKMMWNZUCJYTD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 399.83, ALogP 4.56, HBA 6, HBD 1, PSA 91.56, QED 0.59
Compound (SMILES): CC(C)NC(=O)CSCc1c(Cl)cccc1Cl
InChIKey: CBIVDKVLMQKERN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.23, ALogP 3.75, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CC#CCCC(=O)N1C=Cc2ccccc2C1C#N
InChIKey: YJRONLAVXRHMEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.3, ALogP 2.87, HBA 2, HBD 0, PSA 44.1, QED 0.76
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C(=O)OC)c1C
InChIKey: NOAXUGOBBJTXTH-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 496.65, ALogP 5.8, HBA 6, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): Oc1nc(Cc2cccs2)nc2ccccc12
InChIKey: KYLQTJWQJWNUMI-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 242.3, ALogP 2.99, HBA 4, HBD 1, PSA 46.01, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2ccccc2OCc2ccccc2)cc1
InChIKey: JLOSVJPYLQZASD-PXLXIMEGSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.48, ALogP 4.91, HBA 4, HBD 0, PSA 67.16, QED 0.56
Compound (SMILES): CC(C)CNc1oc(-c2ccc(F)cc2)nc1C#N
InChIKey: CXCJDGUZFKQWIH-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 259.28, ALogP 3.42, HBA 4, HBD 1, PSA 61.85, QED 0.91
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(Cl)cc1)cn2CC(=O)Nc1ccc(F)cc1
InChIKey: YGCBSIWMODDUCX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.88, ALogP 4.67, HBA 5, HBD 1, PSA 77.4, QED 0.42
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCc4ccccc4)nn23)cc1
InChIKey: YQZQZWAPNRTPIQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.43, ALogP 4.09, HBA 6, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): CCCCCn1c(SCCOCC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ROSIABJIHCAWTF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.45, ALogP 1.74, HBA 7, HBD 1, PSA 81.91, QED 0.56
Compound (SMILES): Nc1nc2n(n1)C(c1cccs1)CC(c1ccc(Br)cc1)N2
InChIKey: LQIHLRIYPKSCNX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 4614 nM (pChEMBL 5.340000152587891)
Descriptors: MW 376.28, ALogP 3.83, HBA 6, HBD 2, PSA 68.76, QED 0.71
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)c1
InChIKey: SAMBBLSMANKAFN-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 457.54, ALogP 3.49, HBA 8, HBD 3, PSA 122.31, QED 0.35
Compound (SMILES): CC(C)OCCCNc1ncc2c(n1)CC(c1ccc(N(C)C)cc1)CC2=O
InChIKey: XGAOGRIQBPUSNU-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 382.51, ALogP 3.68, HBA 6, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COc1ccc(Br)cc1Br
InChIKey: QSMNMGLAKWUCTJ-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 408.09, ALogP 3.21, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(C)c(C)c2)cc1
InChIKey: FLTXLFKOCAFOKC-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 373.46, ALogP 4.87, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): O=C(Cc1nn[nH]n1)NCc1ccccc1Cl
InChIKey: OXQNHCKASRDARN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.68, ALogP 0.71, HBA 4, HBD 2, PSA 83.56, QED 0.84
Compound (SMILES): O=C(NCc1ccccn1)c1ccccc1-c1ccccc1
InChIKey: BRJVJIFWOIZWMY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.35, ALogP 3.68, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCc1ccccc1N=C(S)N1CCN(c2cccc(OC)c2)CC1
InChIKey: BMKUTARGHWTVFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 355.51, ALogP 4, HBA 3, HBD 1, PSA 28.07, QED 0.51
Compound (SMILES): OCC1(CCc2ccccc2)CCN(Cc2cnc(N3CCCC3)s2)CC1
InChIKey: VOFQPJDHGMRBHU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.58, ALogP 3.95, HBA 5, HBD 1, PSA 39.6, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)Oc1cc2oc(=O)sc2cc1Br
InChIKey: JXLPRCXUTYCISR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.24, ALogP 4.04, HBA 5, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): Cc1nn(CC(=O)NCCc2ccco2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIKey: QWGLVVKKTJHUFF-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 391.43, ALogP 2.15, HBA 7, HBD 1, PSA 94.95, QED 0.54
Compound (SMILES): CCCOC(=O)c1ccc(Oc2coc3c(CN(CC)CC)c(O)ccc3c2=O)cc1
InChIKey: XHBYSJKZLWBTPX-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 425.48, ALogP 4.7, HBA 7, HBD 1, PSA 89.21, QED 0.5
Compound (SMILES): Cc1nn(CCCC(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-]
InChIKey: PBGBWPMRRHXGGR-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.36, ALogP 2.5, HBA 5, HBD 1, PSA 90.06, QED 0.63
Compound (SMILES): CCC(=O)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: UDIHHCPJUBCFDX-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 354.36, ALogP 3.2, HBA 6, HBD 1, PSA 85.03, QED 0.76
Compound (SMILES): C[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1
InChIKey: JIXJERAZNZMBBM-QFHQRVFTSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 290.49, ALogP 5.03, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): CC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCCCCO)C2)c2ccccc21
InChIKey: ZVBZZSNBJBCMBG-SETSBSEESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 531.65, ALogP 4.15, HBA 7, HBD 1, PSA 84.24, QED 0.42
Compound (SMILES): NNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: WMOBXLDPECZNAT-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 229.28, ALogP 1.65, HBA 2, HBD 3, PSA 70.91, QED 0.4
Compound (SMILES): CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)cc3)cnc3cc4c(cc23)OCCO4)cc1
InChIKey: VBBFZDWBIVMUNA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 489.55, ALogP 4.78, HBA 7, HBD 0, PSA 91.79, QED 0.36
Compound (SMILES): CCNc1nc(N2CCCCC2)nc(-n2nnc(C(=O)OCC)c2C)n1
InChIKey: PTTZWMAPUPTDKB-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 360.42, ALogP 1.36, HBA 10, HBD 1, PSA 110.95, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIKey: IVVXFYRGEYPLCR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.88, ALogP 4.86, HBA 5, HBD 1, PSA 71.26, QED 0.69
Compound (SMILES): CC1(C)Cc2nc3sc4c(=O)n(CC(N)=O)cnc4c3cc2CO1
InChIKey: BORBXYQXXUVYGY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.4, ALogP 1.34, HBA 7, HBD 1, PSA 100.1, QED 0.76
Compound (SMILES): O=C(C(=CNc1cc2c(oc1=O)CCCC2=O)C(=O)c1ccccc1)c1ccccc1
InChIKey: QDWHNFAXRLMYDC-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 413.43, ALogP 4.22, HBA 6, HBD 1, PSA 93.45, QED 0.28
Compound (SMILES): CC(Sc1nc(O)c2c(n1)CCCC2)C(=O)Nc1ccc(Br)cn1
InChIKey: OAEVASJEOZJTPV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.31, ALogP 3.34, HBA 6, HBD 2, PSA 88, QED 0.6
Compound (SMILES): Cn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)c2ccccc21
InChIKey: GSYCWFRURKRRRP-XLNRJJMWSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 432.52, ALogP 2.4, HBA 5, HBD 2, PSA 75.6, QED 0.56
Compound (SMILES): CCC(NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3
InChIKey: RELATJHYUZDVIY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 401.46, ALogP 3.8, HBA 6, HBD 1, PSA 94.84, QED 0.48
Compound (SMILES): COC(=O)c1cccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)c1
InChIKey: HRZMERPUIOFDKD-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 410.46, ALogP 2.33, HBA 8, HBD 2, PSA 116.31, QED 0.36
Compound (SMILES): COc1ccc(CNc2nc(S)nc3cc(OC)c(OC)cc23)cc1
InChIKey: XPHHTOVJWNQCCL-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 357.44, ALogP 3.56, HBA 7, HBD 2, PSA 65.5, QED 0.52
Compound (SMILES): COc1cccc(CNCCc2cccc(F)c2)c1OC.O=C(O)C(=O)O
InChIKey: PVWZYOYQYIOUDR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.35, ALogP 3.18, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): O=C(Nn1cnnc1)c1cc2c(s1)CCCCC2
InChIKey: CXWWUJNVIVTUIE-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 262.34, ALogP 1.99, HBA 5, HBD 1, PSA 59.81, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: SJBGDSXZGHNHSO-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.32, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1OC
InChIKey: YSXIVTXRNGIMPF-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 353.41, ALogP 2.72, HBA 8, HBD 0, PSA 74.42, QED 0.72
Compound (SMILES): O=C1CNC(=S)N1Cc1cccc(Cl)c1
InChIKey: VFLNHJRPUSJQIZ-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 240.72, ALogP 1.56, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnc(C)c(N3CCOCC3)n2)cc1
InChIKey: NWAPRKDJODCQJF-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 270.34, ALogP 1.99, HBA 5, HBD 0, PSA 51.14, QED 0.84