lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccc(-c2nc(C(N)=O)c3nc(O)n(-c4cccc(Cl)c4)c3n2)c1O
InChIKey: HMMKHWZRAJCRKU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  3660 nM (pChEMBL 5.436999797821045)
Descriptors: MW 425.83, ALogP 3.04, HBA 8, HBD 3, PSA 136.38, QED 0.45
Compound (SMILES): Cc1nc(COc2ccccc2Cl)sc1-c1ccnc(N)n1
InChIKey: SVUIYNKSDCANAY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.82, ALogP 3.72, HBA 6, HBD 1, PSA 73.92, QED 0.79
Compound (SMILES): O=C(COc1ccc2c(c1)OCO2)Nc1ccccc1C(F)(F)F
InChIKey: JBAOOOASOMKUMB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.27, ALogP 3.45, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: QXLAKZRLCZHBIP-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 286.29, ALogP 3.04, HBA 3, HBD 3, PSA 87.66, QED 0.81
Compound (SMILES): O=C(NC(=S)N1CCN(C/C=C/c2ccccc2)CC1)c1ccco1
InChIKey: FIEBDHZWEQUBQU-XBXARRHUSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 355.46, ALogP 2.63, HBA 4, HBD 1, PSA 48.72, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2cc(Cl)cc(Cl)c2)cc1
InChIKey: ARIOITPCNHIUFJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 493.37, ALogP 4.86, HBA 5, HBD 1, PSA 84.94, QED 0.53
Compound (SMILES): COc1ccc2c(c1)-c1nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc1CC2
InChIKey: SCGCOIWVOPDKHE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.49, ALogP 4.2, HBA 7, HBD 1, PSA 78.91, QED 0.64
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c2C(=O)NC2CC2)cc1
InChIKey: BLLRBQTXVYGFRK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.74, ALogP 2.73, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Cc1ccc2oc(C(Cl)(Cl)Cl)cc(=O)c2c1
InChIKey: IQYSTSHQRRVQGE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 277.53, ALogP 3.93, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CSc1nc2ccc(NC(=O)C3CCCO3)cc2s1
InChIKey: YKZWLXILOSBAQA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.4, ALogP 3.14, HBA 5, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): FC(F)(F)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2
InChIKey: FSQBWEBXNBGAOY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.33, ALogP 4.93, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)c1cncc(Br)c1
InChIKey: PUZCNIZAKKKSMO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.29, ALogP 4.16, HBA 3, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)sc2C)cc1
InChIKey: SLKZSBNPGHDFSQ-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 521.57, ALogP 5.54, HBA 7, HBD 2, PSA 98.78, QED 0.3
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCCC1
InChIKey: SMENTHWNORLECO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.41, ALogP 4.19, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): O=C(Cc1c(O)nc2ccccc2c1O)OC1CCCCC1
InChIKey: LWBORKBNRJRGAG-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 301.34, ALogP 3.06, HBA 5, HBD 2, PSA 79.65, QED 0.85
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1C=C2.Cl.O
InChIKey: DKNYHFFBVYATHZ-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 393.49, ALogP 4.75, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1
InChIKey: RAZUXTHZWVLBHD-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 499.64, ALogP 4.16, HBA 9, HBD 0, PSA 86.93, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1
InChIKey: CDESFTSRAZNPBO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.39, ALogP 2.69, HBA 3, HBD 1, PSA 35.58, QED 0.95
Compound (SMILES): CCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: WBNZHSMTLINQEM-LBPRGKRZSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 264.32, ALogP 1.48, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)c2ccccc2)cc1
InChIKey: OEKMVKYSPJQWGG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.55, ALogP 3.94, HBA 6, HBD 1, PSA 94.17, QED 0.48
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2c(NCc3ccc(OC)c(OC)c3)sc3c2CCC(C)C3)c1
InChIKey: GJQSJZUMUZGGAC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.63, ALogP 5.77, HBA 7, HBD 2, PSA 78.05, QED 0.39
Compound (SMILES): CC(=O)c1coc2c1cc(O)c1ccccc12
InChIKey: WYMLGCDOZHERKB-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.23, ALogP 3.49, HBA 3, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): COc1ccc(OCc2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1
InChIKey: XXZKWCNFGJHINA-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 412.49, ALogP 4.75, HBA 6, HBD 0, PSA 61.54, QED 0.48
Compound (SMILES): COCCn1nnnc1C(c1ccccn1)N1CCN(c2cc(C)ccc2C)CC1.Cl
InChIKey: VBRKQMYZVHJPQC-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 407.52, ALogP 2.24, HBA 8, HBD 0, PSA 72.2, QED 0.59
Compound (SMILES): O=S(=O)(NCc1ccc(Cl)cc1)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: CRSYXVSANBTXNI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.89, ALogP 4.18, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): COc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1OC
InChIKey: RJNWKNOZSAQYOC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.42, ALogP 2.4, HBA 9, HBD 0, PSA 92.02, QED 0.6
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CC/C(=C/c1ccccc1)C3=O
InChIKey: BELRFZNMVLSEKG-QINSGFPZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.36, ALogP 4.69, HBA 1, HBD 1, PSA 32.86, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1
InChIKey: RTWDUEAGWUSUJC-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 275.76, ALogP 2.13, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): Cc1sc(N)nc1-c1ccc2c(c1)OCCO2
InChIKey: GZUXSYWANTVMEE-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to human 15N-labelled 6His-tagged PDL1 IgV domain H140E mutant (18 to 134 residues) expressed in Escherichia coli BL21 (DE3) by 1D-1H NMR spectroscopy
Measurement: Kd = 1200000 nM (pChEMBL 2.9200000762939453)
Descriptors: MW 248.31, ALogP 2.47, HBA 5, HBD 1, PSA 57.37, QED 0.84
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/OC[C@@H](C)[C@H](OCc3ccccc3)C(C)C)[C@@H]2O)c1
InChIKey: AGYKIZAPQSUCMC-DZYQYECVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 519.64, ALogP 5.8, HBA 7, HBD 1, PSA 78.74, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)[C@@H]2[C@@H]3[C@@H](C(=O)[C@@H]4OC[C@H]3O4)[C@@H]3C=Cc4ccccc4N23)cc1
InChIKey: WATWLKMHBUEMTE-UEYTUVLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.44, ALogP 3.02, HBA 5, HBD 0, PSA 55.84, QED 0.74
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccc2F)CC1
InChIKey: AKVJARQMLDJANR-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 434.52, ALogP 2.34, HBA 7, HBD 0, PSA 83.47, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCOCC1
InChIKey: PKFPWQQJYGEPHQ-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 400.5, ALogP 2.76, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): COc1ccccc1-n1cnnc1SC(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: MFKWPELNLVEHFB-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 399.43, ALogP 3.3, HBA 8, HBD 1, PSA 112.18, QED 0.37
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: DKVMYJHSEFQLAI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.36, ALogP 3.03, HBA 6, HBD 0, PSA 79.58, QED 0.6
Compound (SMILES): Cc1n[nH]c(C)c1CCCOc1ccccc1
InChIKey: VAHRXUSWNHLLGG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 230.31, ALogP 3.04, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): COc1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1C
InChIKey: JESKFHBAGSEHPY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.47, ALogP 5.16, HBA 5, HBD 2, PSA 67.27, QED 0.5
Compound (SMILES): CCC(=O)Nc1cccc(NC(C)=O)c1
InChIKey: WOHPFGZXYRXEDG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 206.24, ALogP 1.99, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1F
InChIKey: ITZFDVKRXPWZSX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): COc1cccc(CNCC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIKey: IHESIDBSDQSQLP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.32, ALogP 5.03, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): Cl.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChIKey: ZCBZSCBNOOIHFP-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 = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 412.95, ALogP 3.81, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NC1CCCCCC1
InChIKey: XOMPFMDARBZPFR-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 343.43, ALogP 2.31, HBA 4, HBD 2, PSA 83.96, QED 0.82
Compound (SMILES): CN(c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1)S(C)(=O)=O
InChIKey: YSBLGAZXMRHMRC-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 493.99, ALogP 3.79, HBA 5, HBD 2, PSA 112.65, QED 0.52
Compound (SMILES): CCc1ccc2c(COn3nnc4ccc(S(=O)(=O)N(C)C)cc43)cc(=O)oc2c1
InChIKey: AKIHGSNSABPWGR-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 428.47, ALogP 1.98, HBA 8, HBD 0, PSA 107.53, QED 0.43
Compound (SMILES): C#CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1OCC
InChIKey: FIEXIANEWJDMNN-UKTHLTGXSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 285.3, ALogP 2.41, HBA 5, HBD 0, PSA 57.12, QED 0.47
Compound (SMILES): Cn1nc(-c2ccccc2)c2ncc(C(F)(F)F)cc21
InChIKey: BLTFXNDUVYDRPU-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 277.25, ALogP 3.65, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(Cc4cccs4)c3n2)c1
InChIKey: FNGWNQKKGATCCS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.42, ALogP 3.05, HBA 8, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CNCCc2ccccc2)cc1
InChIKey: WMLSQYXUIUETQK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 361.47, ALogP 0.83, HBA 4, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): COc1ccccc1OCC#CCN1CCOCC1.O=C(O)C(=O)O
InChIKey: DYBXHQCPVXNEEW-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.32, ALogP 1.41, HBA 4, HBD 0, PSA 30.93, QED 0.77
Compound (SMILES): O=C(CCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)NCCc1ccc(Cl)cc1
InChIKey: ZWOAZCAOMUHNPG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 528.41, ALogP 4.8, HBA 5, HBD 1, PSA 73.1, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)cc1
InChIKey: VVONADBYNJDPHR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 491.92, ALogP 3.31, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCC1CCCO1
InChIKey: PNFPKUOJHDGWKS-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 278.31, ALogP 1.77, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): CN(C)c1nc(N)nc(CSc2ncc(Cl)cc2Cl)n1
InChIKey: VNNORQOEJZTVAY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.23, ALogP 2.51, HBA 7, HBD 1, PSA 80.82, QED 0.86
Compound (SMILES): O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccc([N+](=O)[O-])cc1Br
InChIKey: HOTNLFIJAXQJGX-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 435.28, ALogP 2.82, HBA 6, HBD 2, PSA 98.95, QED 0.55
Compound (SMILES): CCc1cc2c(SCC(=O)C(C#N)=C3N(C)c4ccccc4N3C)ncnc2s1
InChIKey: HVSVZPXQJNTHBO-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 421.55, ALogP 4.24, HBA 8, HBD 0, PSA 73.12, QED 0.26
Compound (SMILES): O=C(/C=C/NNC(=O)c1cccc(Br)c1)c1cccc(Br)c1
InChIKey: YMTPEYGNWIKUPX-BQYQJAHWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.09, ALogP 3.84, HBA 3, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2n1
InChIKey: SKCLDYRCRQAAMC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.97, ALogP 2.81, HBA 8, HBD 2, PSA 107.76, QED 0.4
Compound (SMILES): CON=CN=C(S)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: UOFCUECTANRUMS-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.7, ALogP 3.04, HBA 3, HBD 2, PSA 58.87, QED 0.39
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(N)c2S(=O)(=O)c2ccccc2)c1
InChIKey: ACKSQGFRMWMNQJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.42, ALogP 2.53, HBA 7, HBD 3, PSA 123.99, QED 0.66
Compound (SMILES): CCn1c(N)c(C(=O)NCCOC)sc1=S
InChIKey: AQFYLGFUWPTAAG-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 261.37, ALogP 1.26, HBA 6, HBD 2, PSA 69.28, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)NC(=S)NC(=O)c2ccccc2)cc1
InChIKey: WQYBYCCCGMQQFQ-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.38, ALogP 2.83, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): N#CC1=C(N)S[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccncc1
InChIKey: NZRVOCOZYBMNOA-FWWNRUKASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.5, ALogP 3.76, HBA 5, HBD 1, PSA 79.77, QED 0.88
Compound (SMILES): Oc1nc2c(cc1CNCCN1CCOCC1)c(-c1cccc(F)c1)nn2-c1ccccc1
InChIKey: HBOPXPCOGLJDNK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.51, ALogP 3.35, HBA 7, HBD 2, PSA 75.44, QED 0.42
Compound (SMILES): Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCCC2
InChIKey: SZZQJIZRFDUFPG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.43, ALogP 1.13, HBA 5, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): Fc1ccc(CN2CCCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC2)cc1
InChIKey: QYPQUUZIJYONNA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.45, ALogP 3.31, HBA 7, HBD 0, PSA 63.86, QED 0.64
Compound (SMILES): Nc1n[nH]c(O)c1N=Nc1ccc2c(c1)OCO2
InChIKey: HIABFNYQXWBULB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.21, ALogP 1.84, HBA 7, HBD 3, PSA 118.11, QED 0.7
Compound (SMILES): O=C(COC(=O)CC(c1ccccc1)c1ccccc1)NCc1ccc(Cl)cc1
InChIKey: KTMNXELORYZTQF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.9, ALogP 4.72, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(COc2ccc(C)c(C)c2)o1
InChIKey: FEPQKMPUKJRUMC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.4, ALogP 4.74, HBA 4, HBD 1, PSA 60.7, QED 0.7
Compound (SMILES): O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: LKZDFKLGDGSGEO-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 610.52, ALogP -2.42, HBA 16, HBD 10, PSA 269.43, QED 0.13
Compound (SMILES): CCCCN(CC)C(=O)c1nn(C)c2c1CSc1ccccc1-2
InChIKey: LXMMZIDASHRZQQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.47, ALogP 3.96, HBA 4, HBD 0, PSA 38.13, QED 0.83
Compound (SMILES): Fc1ccc(Nc2ncnc3onc(-c4ccc(Cl)cc4)c23)cc1Cl
InChIKey: CXSBHEFAOWXKDY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.19, ALogP 5.47, HBA 5, HBD 1, PSA 63.84, QED 0.51
Compound (SMILES): O=C(CNCc1ccco1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: UIHMIENFNCUFRY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 448.55, ALogP 1.63, HBA 7, HBD 2, PSA 104.12, QED 0.63
Compound (SMILES): CCOc1ccc(/C=C/c2nc(C#N)c(NCCCN(C)C)o2)cc1
InChIKey: SSUIZLWEFVWTGI-DHZHZOJOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.43, ALogP 3.48, HBA 6, HBD 1, PSA 74.32, QED 0.7
Compound (SMILES): COc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccco3)cc2)c1
InChIKey: HBUPWRFCKBIDHD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.46, ALogP 2.7, HBA 5, HBD 2, PSA 97.64, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccc(OCC(=O)Nc2ccccc2)cc1
InChIKey: YRHCGPPVGDJXAT-HAHDFKILSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.55, ALogP 4.42, HBA 5, HBD 1, PSA 84.94, QED 0.44
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccccn1
InChIKey: PWUDMGKYHCIOTE-BENRWUELSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.5, ALogP 3.37, HBA 6, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/c1ccc[nH]1
InChIKey: PMRUKQIHJGYAAM-XYOKQWHBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.74, ALogP 2.33, HBA 3, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): COC(=O)CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: ZMMUCSBWJWMTCF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 472.63, ALogP 2.75, HBA 6, HBD 0, PSA 101.06, QED 0.54
Compound (SMILES): Cl.c1ccc(-c2nc(NCC3CCCO3)c3oc4ccccc4c3n2)cc1
InChIKey: NCDMEZFVUDGXAG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.4, ALogP 4.63, HBA 5, HBD 1, PSA 60.18, QED 0.58
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)C(C)(C)C
InChIKey: CQWZSNYSTWBBBY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.37, ALogP 2.55, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): CCc1ccccc1N1C(=O)C(Cl)=C(N2CCOCC2)C1=O
InChIKey: AHXYRWZHCBXMRU-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 = 6565 nM (pChEMBL 5.179999828338623)
Descriptors: MW 320.78, ALogP 1.9, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): COc1ccc(N/C=C\C(=O)c2ccc3ccccc3c2)cc1
InChIKey: BUBKOWQFJNTNNM-SEYXRHQNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.36, ALogP 4.66, HBA 3, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): O=C(OCC(=O)c1cccs1)C1=COCCO1
InChIKey: BCSWVRMHYRIERT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.26, ALogP 1.36, HBA 6, HBD 0, PSA 61.83, QED 0.6
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1
InChIKey: SVQGMDHDHYNVLM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 479.41, ALogP 5.61, HBA 7, HBD 1, PSA 72.95, QED 0.33
Compound (SMILES): N#CC1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)C1c1cccnc1
InChIKey: YKKSASFLZPMOSZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.3, ALogP 4.15, HBA 5, HBD 1, PSA 83.01, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1
InChIKey: IOXLZRRISBAKLY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.56, ALogP 2.36, HBA 6, HBD 1, PSA 117, QED 0.51