lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2noc(-c3cccs3)n2)c1
InChIKey: NWPANAJPHRXMQR-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 258.3, ALogP 3.47, HBA 5, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)nc2S)cc1
InChIKey: KNTRTQJGFCKVTM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.45, ALogP 4.24, HBA 6, HBD 1, PSA 45.51, QED 0.67
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: WORFIAYAIJPLPO-AATRIKPKSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35866 nM (pChEMBL 4.445000171661377)
Descriptors: MW 476.94, ALogP 3.83, HBA 7, HBD 1, PSA 118.54, QED 0.57
Compound (SMILES): O=c1[nH]c(NCCCO)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIKey: AOPXEMVTRDRQPY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.41, ALogP 2.6, HBA 4, HBD 3, PSA 78.01, QED 0.76
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12
InChIKey: YEHCEZXUSLIKDU-UKTGLLKZSA-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 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): CCCn1cnc2cc(NCc3cccc(OC)c3O)ccc21
InChIKey: LTVSJAQANUCADC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.39, ALogP 3.77, HBA 5, HBD 2, PSA 59.31, QED 0.73
Compound (SMILES): COc1cc(NC(=O)c2ccc(Cl)cc2)c(OC)cc1NC(=O)CN1CCOCC1
InChIKey: PMBUBEHYVIXMKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 433.89, ALogP 2.88, HBA 6, HBD 2, PSA 89.13, QED 0.7
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C#N)c1-c1ccccc1
InChIKey: YAQGELUEAAFFDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.4, ALogP 4.85, HBA 3, HBD 1, PSA 52.89, QED 0.75
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(Cl)cc1
InChIKey: QBPNMKUZSYLVCR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.76, ALogP 2.25, HBA 5, HBD 1, PSA 83.41, QED 0.67
Compound (SMILES): Fc1ccc(F)c(C2=NN=C(NCC3CCCO3)SC2)c1
InChIKey: VNGAZOFVHMCQPP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 311.36, ALogP 2.54, HBA 5, HBD 1, PSA 45.98, QED 0.93
Compound (SMILES): Oc1ccccc1C1CC(c2cccs2)=NC(c2ccc(Cl)cc2)N1
InChIKey: SCQGDCCLCYBHMY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.89, ALogP 5.33, HBA 4, HBD 2, PSA 44.62, QED 0.66
Compound (SMILES): Cc1ccc(CCSc2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccccc1.[Br-]
InChIKey: VPLAWTUHLLFFFO-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.6, ALogP 5.8, HBA 2, HBD 0, PSA 20.95, QED 0.28
Compound (SMILES): Nc1c2c(nc3sc4c(c13)CCCC4)CCCC2
InChIKey: RJEYLKMGHWEFMQ-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 258.39, ALogP 3.64, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)C(c2ccc3c(c2)OCO3)N1c1ccccc1
InChIKey: LOHIOSJEJYGYGJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.42, ALogP 4.34, HBA 6, HBD 0, PSA 54.37, QED 0.67
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\NN3CCCCC3c3cccnc3)C(=O)NC2=S)cc1
InChIKey: LYPRZQFFNFKLBW-JXAWBTAJSA-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 421.53, ALogP 2.75, HBA 6, HBD 2, PSA 77.57, QED 0.45
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)N[C@H](C)C1CCCCC1)C2=O
InChIKey: BWGFZZHEFHFUHB-HGPNYFESSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.52, ALogP 4.8, HBA 7, HBD 1, PSA 92.32, QED 0.67
Compound (SMILES): CCOc1cc(NC2CS(=O)(=O)CC2O)c(OCC)cc1NC(=O)c1ccccc1
InChIKey: LBVMNRPPYMPMGY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 434.51, ALogP 2.31, HBA 7, HBD 3, PSA 113.96, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)cc1
InChIKey: RAAVFZMSINOOKU-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.54, ALogP 3.34, HBA 9, HBD 2, PSA 107.37, QED 0.35
Compound (SMILES): Cc1nc(NCc2ccco2)c2c(C)c(C)sc2n1.O=C(O)C(=O)O
InChIKey: JFRTWLZZIICYSR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.36, ALogP 3.82, HBA 5, HBD 1, PSA 50.95, QED 0.79
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: INNVPZLZBYHZQH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.39, ALogP 3.84, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): CN1C(=O)c2c(sc3c2CCCC3)NC1c1ccccc1O
InChIKey: XTTLCCJIPCNMHW-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 314.41, ALogP 3.53, HBA 4, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: RRCPTISPVHFQBJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 3.63, HBA 6, HBD 1, PSA 93.94, QED 0.61
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1cccc(F)c1
InChIKey: HQHQTIFNFOQLOP-SSZFMOIBSA-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 310.37, ALogP 4.86, HBA 3, HBD 0, PSA 40.17, QED 0.76
Compound (SMILES): Clc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
InChIKey: ZSDWKLSARSJGSZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.8, ALogP 4.94, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): Cc1c(N2C(=O)/C(=C\c3ccccc3O)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: IAFCQLIEMKYFIA-SFQUDFHCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.52, ALogP 3.6, HBA 7, HBD 1, PSA 67.47, QED 0.52
Compound (SMILES): CC(C)CCNC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: UHFRTKPULNROCN-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 308.38, ALogP 4.27, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): COc1cc(NC(=O)c2cc3nc(C)cc(C)n3n2)c(OC)cc1Cl
InChIKey: RZMCLLUEPLSCAP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.8, ALogP 3.27, HBA 6, HBD 1, PSA 77.75, QED 0.77
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCC1CCCO1
InChIKey: MHYGBNCEUJHCLE-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 426.34, ALogP 2.9, HBA 5, HBD 2, PSA 76.12, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nn(-c2ccccc2)c(=O)cc1Cl
InChIKey: OKEYEGFUDUETQP-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 22080 nM (pChEMBL 4.659999847412109)
Descriptors: MW 343.75, ALogP 3.28, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CN1CSC2=C(C#N)C(c3cccc(OCc4ccccc4)c3)CC(=O)N2C1
InChIKey: CIQDVXMEMWBEAN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.5, ALogP 3.91, HBA 5, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)Nc3cccc(Cl)c3C)sc2n1
InChIKey: GRSUHZDPJSGDLS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.85, ALogP 3.68, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): Cc1ccc(OCc2nc(-c3cccs3)no2)c([N+](=O)[O-])c1
InChIKey: MXMWOJAICKJTNO-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 317.33, ALogP 3.59, HBA 7, HBD 0, PSA 91.29, QED 0.53
Compound (SMILES): Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)cc1
InChIKey: VZJMGASZSZFIGN-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 383.4, ALogP 4.34, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1S(=O)(=O)N1CCCC1
InChIKey: FQIZTSZXGRYKQO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.65, ALogP 2.4, HBA 6, HBD 0, PSA 108.9, QED 0.61
Compound (SMILES): CC(C)c1n[nH]c2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2
InChIKey: YVGRIPYLOKTUSJ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 363.46, ALogP 3.15, HBA 5, HBD 2, PSA 90.96, QED 0.87
Compound (SMILES): CC1(C)CC(=O)c2c(O)cc(OCc3ccc(Br)cc3)cc2O1
InChIKey: MJVFWCLBCCFCLC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.23, ALogP 4.48, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): Cc1sc2ncnc(Sc3nnnn3-c3ccc(Cl)cc3)c2c1C
InChIKey: GRCCANJLWQFRFU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.88, ALogP 4.09, HBA 8, HBD 0, PSA 69.38, QED 0.5
Compound (SMILES): O=C1[C@H]2[C@@H](C(=O)N1c1cc(Cl)cc(Cl)c1)[C@]1(C(=O)Nc3ccccc31)N1CCC[C@@H]21
InChIKey: IVNFQVHFWRUKIF-RQXXJAGISA-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 442.3, ALogP 3.42, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): c1ccc(CN2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1
InChIKey: PQAOSMFYTVFYMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.42, ALogP 3.05, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIKey: QAZFXYYWNOADND-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.45, ALogP 2.56, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: SZIKIPBKAHBPNF-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 481.69, ALogP 4.48, HBA 7, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): Cn1c(=O)c2nc(Cl)c(-c3ccccc3)nc2n(C)c1=O
InChIKey: VSQYRMPHNNJFIZ-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 302.72, ALogP 1.35, HBA 6, HBD 0, PSA 69.78, QED 0.68
Compound (SMILES): COc1ccccc1OCc1nc(C#N)c(N2CC(C)CC(C)C2)o1
InChIKey: QPCSCAJEOYYXQH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.41, ALogP 3.62, HBA 6, HBD 0, PSA 71.52, QED 0.83
Compound (SMILES): CC(C)C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1
InChIKey: NCPHHYWEMBBLFI-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 325.43, ALogP 1.36, HBA 4, HBD 1, PSA 69.72, QED 0.91
Compound (SMILES): COC(=O)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)o1
InChIKey: VQQZIHPYUGDWLO-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 443.48, ALogP 3.54, HBA 7, HBD 0, PSA 95.28, QED 0.54
Compound (SMILES): CC(C)CCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PFNIQOQLEPZMJQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.58, ALogP 2.93, HBA 8, HBD 0, PSA 83.53, QED 0.52
Compound (SMILES): O=C(CCC1CCCCC1)Nc1ccccc1O
InChIKey: NVDIJOQHQUSMNN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 247.34, ALogP 3.69, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): Cn1cc(/C=C2\SC(=O)NC2=S)c2ccccc21
InChIKey: MHNWGCUMEYITOR-WDZFZDKYSA-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 274.37, ALogP 3.3, HBA 4, HBD 1, PSA 34.03, QED 0.64
Compound (SMILES): COc1cc(/C=C2/C(=O)ON=C2c2ccccc2)ccc1O
InChIKey: LRCZCFNUNZQGGK-UKTHLTGXSA-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 295.29, ALogP 2.75, HBA 5, HBD 1, PSA 68.12, QED 0.7
Compound (SMILES): c1ccc(N2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1
InChIKey: PSUARNYRBBYOFQ-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 378.53, ALogP 4.75, HBA 6, HBD 0, PSA 32.26, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1
InChIKey: GCSMEZOMADDJCX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.47, ALogP 3.56, HBA 7, HBD 2, PSA 102.44, QED 0.59
Compound (SMILES): CCCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1
InChIKey: KBFGYKORWICEDQ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.5, ALogP 3.09, HBA 4, HBD 0, PSA 60.23, QED 0.82
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\NNc3nc(C)cc(C)n3)c3ccccc3C2=O)cc1OC
InChIKey: UUAVNSVBGOCXFV-UYRXBGFRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.48, ALogP 3.26, HBA 8, HBD 2, PSA 105.68, QED 0.34
Compound (SMILES): CC(=O)Oc1c(-c2ccc(Br)o2)oc2ccccc2c1=O
InChIKey: RHNUCGQBBOJPOY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of procaspase-3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463141, AID463197, AID463210, AID488941, AID488954, AID493114, AID493115, AID504328, AID504330]
Measurement: EC50 = 33447 nM (pChEMBL 4.480000019073486)
Descriptors: MW 349.14, ALogP 3.74, HBA 5, HBD 0, PSA 69.65, QED 0.66
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCCN(C(=O)C5CCC5)C4)nc32)c1
InChIKey: VEGYIWFLUWTOOI-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 420.52, ALogP 3.1, HBA 7, HBD 1, PSA 97.03, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(/C(O)=C(/C([S-])=Nc2ccccc2F)[n+]2ccccc2)c1
InChIKey: IFDYRUHHEJYBLQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 395.42, ALogP 4.18, HBA 5, HBD 1, PSA 79.61, QED 0.13
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: SQOOXLMTONEGEV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 355.46, ALogP 3.8, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(N3CCOCC3)sc2Cl)cc1
InChIKey: BEDZKAANRWWTCG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.87, ALogP 2.77, HBA 6, HBD 0, PSA 59.5, QED 0.84
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C
InChIKey: FCBWPQHYLVRAAJ-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 344.44, ALogP 3.87, HBA 6, HBD 0, PSA 57.26, QED 0.48
Compound (SMILES): Cc1ccnc(NC(=S)NC(=O)c2cccs2)c1
InChIKey: MEJUVKDBEDNEBI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 277.37, ALogP 2.58, HBA 4, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): CC(=O)OCCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-]
InChIKey: JVJXCUAWYNIAOL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.48, ALogP 4.26, HBA 11, HBD 1, PSA 133.28, QED 0.18
Compound (SMILES): Brc1ccccc1C1=Nn2c(nnc2-c2ccccc2)SC1
InChIKey: SEPWOCPWTJFXTI-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 371.26, ALogP 4.07, HBA 5, HBD 0, PSA 43.07, QED 0.68
Compound (SMILES): O=C1N=C(Nc2ccccc2Cl)S/C1=C\c1cccc([N+](=O)[O-])c1O
InChIKey: SFNXYZZPMDZJNY-JYRVWZFOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.79, ALogP 4.04, HBA 6, HBD 2, PSA 104.83, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: FLZIJTLGLDSTJM-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 369.38, ALogP 1.96, HBA 5, HBD 0, PSA 92.99, QED 0.59
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)c(C(=O)NNS(=O)(=O)c3ccc(Cl)cc3)sc2n1
InChIKey: MRQUXWPPXIRUFZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.97, ALogP 3.98, HBA 6, HBD 2, PSA 93.09, QED 0.44
Compound (SMILES): CN1/C(=C\C(=O)Nc2ccc(Cl)cc2)C(C)(C)c2ccccc21
InChIKey: NAUNYHMPZOVZLL-ATVHPVEESA-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 = 8639 nM (pChEMBL 5.059999942779541)
Descriptors: MW 326.83, ALogP 4.59, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CCN(c1ccc(NC(=O)COC(=O)c2cccs2)cc1)C(C)C
InChIKey: KCIZIVNDQRHGSD-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 346.45, ALogP 3.78, HBA 5, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CCOC(=O)c1ccccc1Oc1c(F)c(F)nc(NCCO)c1F
InChIKey: XFKVRSGWNNRNGV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.3, ALogP 2.87, HBA 6, HBD 2, PSA 80.68, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3cnccn3c2Nc2ccc(C)cc2)cc1
InChIKey: DJPWCDCVVMSVIJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.39, ALogP 4.46, HBA 5, HBD 1, PSA 51.45, QED 0.6
Compound (SMILES): CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3Cc2ccccc2)CO1
InChIKey: IBRUNEMBDYUVHJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.52, ALogP 3.88, HBA 7, HBD 1, PSA 73.15, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)N3CCC4(CC3)OCCO4)cn(C3CCCC3)c(=O)c21
InChIKey: YQGPDIKZNXOOII-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 435.52, ALogP 3.59, HBA 6, HBD 0, PSA 65.7, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(-c2ccc(Br)o2)no1
InChIKey: LJXLLSYFTLNIAS-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 355.58, ALogP 4.42, HBA 5, HBD 0, PSA 61.29, QED 0.7
Compound (SMILES): CCOc1ccc(-c2[nH]nc(C)c2-c2ccccc2OC)c(O)c1
InChIKey: HNBSTAVYEBXTIE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.38, ALogP 4.17, HBA 4, HBD 2, PSA 67.37, QED 0.74
Compound (SMILES): CCCCOc1ccccc1C1C(C(=O)OC)=C(C)N(C)C(C)=C1C(=O)OC
InChIKey: UFHJZJRXWNNBJH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.48, ALogP 3.79, HBA 6, HBD 0, PSA 65.07, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3ccccc3s2)c1
InChIKey: YMKBDADQLTWAOA-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 10403 nM (pChEMBL 4.980000019073486)
Descriptors: MW 430.56, ALogP 3.4, HBA 6, HBD 1, PSA 82.61, QED 0.67
Compound (SMILES): C=CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CCN(C)C3
InChIKey: DYVFAXFEIFKGCT-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 365.48, ALogP 1.9, HBA 8, HBD 0, PSA 64.43, QED 0.35
Compound (SMILES): CCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C(C)(C)C)cc1
InChIKey: XELUVYXYXVQHRO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.61, ALogP 5.21, HBA 4, HBD 0, PSA 35.91, QED 0.6
Compound (SMILES): CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1c(O)ccc2ccccc12
InChIKey: DXKUZRNURNZDIK-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 405.5, ALogP 3.45, HBA 5, HBD 2, PSA 65.04, QED 0.66
Compound (SMILES): COc1cccc(Cn2c(C3CC3)nc3ccc(NC(=O)c4ccco4)cc3c2=O)c1
InChIKey: CKRWSFIXJKXBCX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.45, ALogP 4.18, HBA 6, HBD 1, PSA 86.36, QED 0.51
Compound (SMILES): Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4s3)nc2n1
InChIKey: LNBWCHIOWCRYAN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.35, ALogP 5.01, HBA 6, HBD 0, PSA 43.08, QED 0.45
Compound (SMILES): CN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1
InChIKey: VBMWOSHZIVCIKC-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of Compounds Not in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434946]
Measurement: EC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 401.43, ALogP 4.3, HBA 4, HBD 1, PSA 39.6, QED 0.71
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccco2)nc1)c1ccccn1
InChIKey: ZYNABJNDJREVPM-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 308.3, ALogP 2.57, HBA 5, HBD 2, PSA 97.12, QED 0.77
Compound (SMILES): CC(C)CN(CC(C)C)C1=N/C(=C/c2ccco2)C(=O)N1c1ccccc1
InChIKey: VPNUYIZDZNTSOG-DEDYPNTBSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.48, ALogP 4.64, HBA 4, HBD 0, PSA 49.05, QED 0.7
Compound (SMILES): O=C(CSc1ncnc2ccccc12)NCc1ccco1
InChIKey: OPWCBBCTBKTILK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 299.36, ALogP 2.63, HBA 5, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): O=C(Cc1csc(Nc2nc(S)nc3ccccc23)n1)NCCCN1CCN(c2ccccc2F)CC1
InChIKey: LIDOOAJDRNFUAK-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 537.69, ALogP 4.13, HBA 9, HBD 3, PSA 86.28, QED 0.17
Compound (SMILES): CCn1c(C)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1C
InChIKey: SCVQDPXAMFBHQS-LICLKQGHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.39, ALogP 3.36, HBA 3, HBD 1, PSA 54.34, QED 0.68
Compound (SMILES): CN(C(=O)c1ccco1)c1nc2c(s1)CCCC2
InChIKey: YIPVLOCSZQBOAJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 262.33, ALogP 2.89, HBA 4, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): O=C1NC(=O)[C@@H]2C3c4ccccc4C=CN3[C@H](C(=O)c3cccs3)[C@H]12
InChIKey: XLFNYHYQPWIONB-QXULXFAOSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 16387 nM (pChEMBL 4.789999961853027)
Descriptors: MW 350.4, ALogP 2.23, HBA 5, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCO3)ccn2nc(-c3cccc(C(F)(F)F)c3)nc12
InChIKey: LIKRIKQJJXXGBU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.34, ALogP 4.68, HBA 6, HBD 0, PSA 72.44, QED 0.48
Compound (SMILES): COc1ccc(O)c(N)c1.Cl
InChIKey: YWKXUUGVLZIYEG-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 139.15, ALogP 0.98, HBA 3, HBD 2, PSA 55.48, QED 0.45
Compound (SMILES): O=C1CCCC2=C1C1(O)C(=O)c3ccccc3C1(O)O2
InChIKey: RQRSZYHVVUHFRF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5487 nM (pChEMBL 5.260000228881836)
Descriptors: MW 272.26, ALogP 0.8, HBA 5, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\NNC(=O)C3COc4ccccc4O3)c3ccccc3C2=O)cc1
InChIKey: CADJXJZULCWBCH-ZHZULCJRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 455.47, ALogP 2.98, HBA 6, HBD 2, PSA 96.97, QED 0.36
Compound (SMILES): O=c1cc(CN2CCN(c3ccccc3)CC2)c2c(ccc3ccccc32)o1
InChIKey: ZABWPWQSDAKQML-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 370.45, ALogP 4.27, HBA 4, HBD 0, PSA 36.69, QED 0.4
Compound (SMILES): CC(C)(C)c1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIKey: QFLMQIMVEYAESD-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3196 nM (pChEMBL 5.5)
Descriptors: MW 446.53, ALogP 4.28, HBA 4, HBD 0, PSA 86.26, QED 0.56