lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1cc(Cl)ccc1Cl
InChIKey: QYPJPMGJSCSGTN-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 317.2, ALogP 2.87, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): COc1ccccc1-c1c(C#N)c(N)nc2c1CCc1ccccc1-2
InChIKey: YXWQAIXEVLWLDJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.39, ALogP 3.98, HBA 4, HBD 1, PSA 71.93, QED 0.77
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCCN(CCO)CCO)nc(C)nc21
InChIKey: MZKIWKUHKWFRIG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.53, ALogP 2.44, HBA 8, HBD 3, PSA 99.33, QED 0.38
Compound (SMILES): Fc1ccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc1F
InChIKey: JVNLHZKVPIQNGF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.51, ALogP 6.23, HBA 4, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): Br.Cc1cccc(N2C(=O)SC(SC(=Nc3ccccc3)Nc3ccccc3)C2=O)c1
InChIKey: NCYZVLRBJFQQMN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.56, ALogP 6.05, HBA 5, HBD 1, PSA 61.77, QED 0.4
Compound (SMILES): Cc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N
InChIKey: ZWONDVVKHCDBOQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.47, ALogP 4.21, HBA 7, HBD 1, PSA 80.05, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.OCCNCCOCCOc1ccccc1-c1ccccc1
InChIKey: NYHYGACKJMYPNW-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 301.39, ALogP 2.33, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): COc1ccc(N2C(S)=NC(=Nc3ccccc3)C23CCCCC3)cc1
InChIKey: JFYCXLMBPJHXDW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 365.5, ALogP 5.23, HBA 3, HBD 1, PSA 37.19, QED 0.76
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(N(C)C)cc3)nc2c1
InChIKey: PMEHIBZYJRGLIQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.48, ALogP 4.89, HBA 6, HBD 1, PSA 51.03, QED 0.53
Compound (SMILES): O=[As](O)(c1cccs1)c1cccs1
InChIKey: VXMFVJCEPAEEOE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 274.2
Compound (SMILES): COc1cc2nc(C3CCC3)n(NC(=O)C3CCCC(OC)C3)c(=O)c2cc1OC
InChIKey: KFNHNXJPPJQSFF-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 415.49, ALogP 2.96, HBA 7, HBD 1, PSA 91.68, QED 0.78
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2noc3c2CCCC3)CC1
InChIKey: AOIKJYCTRGYWQG-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 359.86, ALogP 3.48, HBA 4, HBD 0, PSA 49.58, QED 0.82
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CC3CC3)OC(=O)N2C1=O
InChIKey: FCPJODDXCHGKEL-KULLRTCOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.55, ALogP 3.12, HBA 6, HBD 0, PSA 96.35, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1
InChIKey: OCTKFLYJXZSLIG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 318.38, ALogP 3.98, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): COc1ccc(C2C(CC(=O)O)=C(O)C(=O)N2c2ccccc2)cc1
InChIKey: GHAMAABQYIMQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.35, ALogP 3.07, HBA 4, HBD 2, PSA 87.07, QED 0.87
Compound (SMILES): CCCC(=O)NC(N=C(S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl
InChIKey: ULTCHVCSGSYBFV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 472.83, ALogP 6.41, HBA 4, HBD 3, PSA 78.21, QED 0.14
Compound (SMILES): C=CCn1c2ccccc2c2nnc(S)nc21
InChIKey: DOVCOZLCUCPOIE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.31, ALogP 2.45, HBA 5, HBD 1, PSA 43.6, QED 0.55
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C)c1C
InChIKey: XMOHKGKTNFBJNW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.44, ALogP 3.78, HBA 5, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1CC1CC1
InChIKey: ZTXVFFSMRKHTMB-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 297.32, ALogP 2.45, HBA 6, HBD 1, PSA 85.84, QED 0.8
Compound (SMILES): COc1ccc(CNc2oc(COc3ccc(Cl)cc3)nc2C#N)cc1
InChIKey: DDMCGWQYUPQLDX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.81, ALogP 4.4, HBA 6, HBD 1, PSA 80.31, QED 0.66
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)C(C)(C)C)nc2c1
InChIKey: VOJBUAVNRBKOMS-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 278.38, ALogP 3.28, HBA 4, HBD 1, PSA 54.98, QED 0.87
Compound (SMILES): CCCCc1nn2c(=O)cc(COC(=O)Cc3ccccc3)nc2s1
InChIKey: HFFDBLQFBWESHI-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 357.44, ALogP 2.78, HBA 7, HBD 0, PSA 73.56, QED 0.61
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)c1
InChIKey: KABUDUYUCFGKFT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 425.58, ALogP 2.77, HBA 6, HBD 0, PSA 89.34, QED 0.75
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1.Cl
InChIKey: FDAWSKYJZLUZMH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 514.72, ALogP 4.77, HBA 6, HBD 0, PSA 73.82, QED 0.43
Compound (SMILES): CCCc1ccc(OCC(=O)Nc2cc(S(=O)(=O)CC)ccc2O)cc1
InChIKey: BHSDFNVOXBDUAC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.46, ALogP 3.16, HBA 5, HBD 2, PSA 92.7, QED 0.69
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1
InChIKey: KLWIERVIDPPUJL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.85, ALogP 2.76, HBA 4, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): CN(c1ccc(OCc2nnc(-c3ccccc3)o2)cc1)S(=O)(=O)c1ccccc1
InChIKey: FTNZGDPEMBMSRL-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 421.48, ALogP 4.14, HBA 6, HBD 0, PSA 85.53, QED 0.45
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccccn1
InChIKey: OJSOAJFIFFOVNQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.49, ALogP 3.35, HBA 6, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: YXLAZQKEOQGOQZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10500 nM (pChEMBL 4.979000091552734)
Descriptors: MW 455.49, ALogP 3.83, HBA 6, HBD 1, PSA 118.85, QED 0.39
Compound (SMILES): Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O
InChIKey: KECOIASOKMSRFT-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  20510 nM (pChEMBL 4.688000202178955)
Descriptors: MW 280.3, ALogP 1.1, HBA 6, HBD 4, PSA 126.64, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(-n2c(S)nnc2Cc2cccs2)c1
InChIKey: SFGIMRQXAOOZEM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.83, ALogP 4.88, HBA 5, HBD 1, PSA 30.71, QED 0.66
Compound (SMILES): CCn1c(SCC#N)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIKey: UBOLBVLOPOHWKO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.48, ALogP 3.91, HBA 5, HBD 0, PSA 58.68, QED 0.62
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(-c2nnn(CC(=O)N3CCN(C(=O)c4ccco4)CC3)n2)cc1
InChIKey: AYLBICMRYTUFQE-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.53, ALogP 2.18, HBA 9, HBD 1, PSA 135.69, QED 0.4
Compound (SMILES): C=C(Br)Cn1c(CCC)nc2ccccc21
InChIKey: WCYAJOZTTRWQGL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.18, ALogP 3.9, HBA 2, HBD 0, PSA 17.82, QED 0.83
Compound (SMILES): CC(C)=NNC1=NC(=O)C(CC(=O)Nc2cc(Cl)ccc2C)S1
InChIKey: WADHXGKKAQXDRR-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 352.85, ALogP 2.96, HBA 5, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCCO2
InChIKey: WZDNZUCBCHPRSS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.39, ALogP 3.48, HBA 7, HBD 0, PSA 74.45, QED 0.51
Compound (SMILES): CCN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)nc3)C2=O)CC1
InChIKey: KCQIPBBUUQQWMH-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.23, ALogP 1.7, HBA 5, HBD 0, PSA 56.75, QED 0.61
Compound (SMILES): Fc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
InChIKey: XIOBIBPZXNIDDX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 294.29, ALogP 2.42, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CC1CCN(c2ccc(C=O)o2)CC1
InChIKey: RQILMBASKZCFER-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 193.25, ALogP 2.33, HBA 3, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1OC
InChIKey: NXIUXZBNOGSHCZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.4, ALogP 3.84, HBA 6, HBD 1, PSA 103.84, QED 0.46
Compound (SMILES): CC(C)CC(=O)NC(Oc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIKey: VOYPJSYWOFJREE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.08, ALogP 4.58, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): COc1cc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cn(CC(C)C)c(=O)c2cc1OC
InChIKey: MHYACDMIBYWRGW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484, ALogP 4.29, HBA 6, HBD 0, PSA 64.01, QED 0.52
Compound (SMILES): CCc1ccc(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)cc1
InChIKey: OVNDTAVBNIEGOK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.56, ALogP 3.91, HBA 6, HBD 2, PSA 101.05, QED 0.44
Compound (SMILES): Cn1c(NC(=O)c2ccccc2Br)cc(=O)n(C)c1=O
InChIKey: LNTIQXRRIZQTHU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.16, ALogP 1.1, HBA 5, HBD 1, PSA 73.1, QED 0.89
Compound (SMILES): O=C(OCc1ccc(C(=O)c2ccccc2)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: VBAXDYSEBLFWOH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 460.49, ALogP 5.99, HBA 6, HBD 0, PSA 82.29, QED 0.22
Compound (SMILES): CC1(c2ccc(Cl)cc2)N=C(S)N2C1N=C(S)N2c1ccccc1
InChIKey: BJJGFQPFYFJGRC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.92, ALogP 4.2, HBA 4, HBD 2, PSA 31.2, QED 0.77
Compound (SMILES): CN=C(S)NNC(=O)c1ccc2c(c1)OCO2
InChIKey: KBGWZRQIWAGLGR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 253.28, ALogP 0.57, HBA 4, HBD 3, PSA 71.95, QED 0.3
Compound (SMILES): O=C1C(C2=NCCCCN2)=C(O)OC1Cc1ccccn1
InChIKey: RHNGUVLVJDGYDM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 1.14, HBA 6, HBD 2, PSA 83.81, QED 0.87
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccccn2)CC1
InChIKey: MZGZUVCTZRWNMV-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 371.48, ALogP 3.56, HBA 3, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): Cc1cc(OC(C)C)c2c(-c3ccccc3)cc(=O)oc2c1
InChIKey: QLIAUMOKFJRVQS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.35, ALogP 4.56, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1ccc(OCCN2CCN(c3nc(NCc4ccco4)c4ccccc4n3)CC2)cc1
InChIKey: XXBPADLROQPABQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.55, ALogP 4.34, HBA 7, HBD 1, PSA 66.66, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)CN2CCN(C)CC2)no1
InChIKey: JEWFWPKGFNEACM-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.29, ALogP 0.17, HBA 5, HBD 1, PSA 61.61, QED 0.81
Compound (SMILES): O=C(CSc1nc[nH]n1)c1cccc([N+](=O)[O-])c1
InChIKey: NEODFQWDNHLXRI-UHFFFAOYSA-N
Target: Glutathione-independent formaldehyde dehydrogenase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P46154
Assay: PUBCHEM_BIOASSAY: Counterscreen for JMJD2E Inhibitors: qHTS Assay for Inhibitors of Formaldehyde Dehydrogenase (FDH). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 264.27, ALogP 1.69, HBA 6, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1-c1cccnc1
InChIKey: ZAGJQFIRJFZVPB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.35, ALogP 2.93, HBA 5, HBD 1, PSA 43.6, QED 0.73
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)n1
InChIKey: CXPOZQQWMQJRBB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.26, ALogP 4.49, HBA 6, HBD 1, PSA 85.09, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc2c(c1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CO2
InChIKey: BVZJRKFCHJWIPA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.28, ALogP 4.85, HBA 4, HBD 1, PSA 83.91, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)no2)cc1OC
InChIKey: DAFWFFPYEANQBO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.47, ALogP 3.33, HBA 7, HBD 0, PSA 77.27, QED 0.6
Compound (SMILES): OC1CCCN(Cc2ccc3ccc4cccc5ccc2c3c45)C1
InChIKey: QFTFZZJYAPSZFF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.42, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(C3CC3)c2=O)cc1
InChIKey: PXRMRBRKRBGSTO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.86, ALogP 4.64, HBA 7, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): Cc1nc2cc(NC(=O)c3ccc(Br)s3)ccc2s1
InChIKey: WMPIVZDMZGXQAA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.27, ALogP 4.68, HBA 4, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Oc1ccc(-c2nc3ccc(Cl)cn3c2Nc2ccc(Cl)cc2)cc1
InChIKey: MPNLGWHSBCBXMC-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 370.24, ALogP 5.76, HBA 4, HBD 2, PSA 49.56, QED 0.48
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccn1)c1ccc(Cl)cc1
InChIKey: WCPYYARCZZDZAC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.89, ALogP 2.65, HBA 6, HBD 1, PSA 82.97, QED 0.71
Compound (SMILES): CCCCS(=O)(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: BCGKWKXODYXQCM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.43, ALogP 3.07, HBA 5, HBD 1, PSA 73.05, QED 0.94
Compound (SMILES): O=C(Nc1ccccc1F)Nc1cccc2ccc(O)cc12
InChIKey: WVEKRWDPNITKNU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.3, ALogP 4.33, HBA 2, HBD 3, PSA 61.36, QED 0.66
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(N4CCOCC4)nc32)c1
InChIKey: XHUCKZSGJQGKGN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.41, ALogP 1.39, HBA 8, HBD 0, PSA 82.37, QED 0.69
Compound (SMILES): O=C(CCCSc1nc(O)c2ccccc2n1)c1ccc(F)cc1
InChIKey: CIDCYTZLIHORQJ-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 342.4, ALogP 4.23, HBA 5, HBD 1, PSA 63.08, QED 0.31
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: QSQNZABPAGTEFF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.33, ALogP 1.92, HBA 4, HBD 2, PSA 84.86, QED 0.83
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2ccc(F)cc2)sc2c1CCC(C)C2
InChIKey: SZEDKDOKSFHPTF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 391.46, ALogP 4.21, HBA 5, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1
InChIKey: FHABPHDBZIXDNX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 252.27, ALogP 2.38, HBA 3, HBD 1, PSA 63.4, QED 0.63
Compound (SMILES): COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1ccccn1
InChIKey: ZGRLNDYJXKQQSA-IERDGZPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.43, ALogP 2.71, HBA 4, HBD 1, PSA 71.53, QED 0.83
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)CCCC(=O)O)ccc12
InChIKey: VFSSPFPKIUZLKN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 289.29, ALogP 2.29, HBA 4, HBD 2, PSA 96.61, QED 0.82
Compound (SMILES): COC(=O)N1CCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)cc1
InChIKey: LMWKBMIWUAAPDV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.43, ALogP 3.62, HBA 5, HBD 0, PSA 57.23, QED 0.8
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc2c(c1)OCCO2
InChIKey: UXSITFFMKWBEPD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.39, ALogP 2.29, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): Cc1cccc(-n2ncc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: PIKQHLLSSFYOED-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 564.13, ALogP 5.91, HBA 6, HBD 0, PSA 70.91, QED 0.39
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1Oc1ccc(C(C)(C)C)cc1
InChIKey: HJDFBULFYOIQIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.3, ALogP 2.81, HBA 6, HBD 0, PSA 83.08, QED 0.64
Compound (SMILES): CCN(C(=O)c1cnc(NC(C)C)cc1C(F)(F)F)c1ccc(Cl)cc1
InChIKey: FSMWWOWLPLWAIA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.82, ALogP 5.24, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): O=C(O)C1C2CCC(C2)C1C(=O)NCc1ccco1
InChIKey: AAGKECVCOPVRLG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 263.29, ALogP 1.64, HBA 3, HBD 2, PSA 79.54, QED 0.87
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCN(CC(C)C)CC(C)C)c(C)o2)cc1
InChIKey: YAQVZKXUXBRCQA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.65, ALogP 3.94, HBA 5, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): CCN(C(=O)N(CC)c1ccccc1)c1ccccc1
InChIKey: PZIMIYVOZBTARW-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 268.36, ALogP 4.16, HBA 1, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: SHTWNHAXTLXGSX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.57, ALogP 2.04, HBA 5, HBD 1, PSA 103.86, QED 0.75
Compound (SMILES): CSCC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: FDASJOXOSGTJSY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.48, ALogP 2.39, HBA 7, HBD 1, PSA 85.69, QED 0.83
Compound (SMILES): CCC(=O)N(CCC(c1ccco1)C(C)C)Cc1ccccc1
InChIKey: MEATWQOIPITWMF-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 313.44, ALogP 4.85, HBA 2, HBD 0, PSA 33.45, QED 0.7
Compound (SMILES): N#C/C(=C/c1cccs1)c1nc2ccccc2[nH]1
InChIKey: MDVSLHGZTWHJMW-NTMALXAHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 251.31, ALogP 3.69, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): Cc1ccc(C)c(OCc2cc(C(=O)N3CCc4sccc4C3)no2)c1
InChIKey: CBAHOFJYXZSUGS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.46, ALogP 4.13, HBA 5, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1
InChIKey: JEZSJYMVVWXKKF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.47, ALogP 3.33, HBA 6, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): COc1cc2nc(NC(=O)c3ccco3)sc(=O)c2cc1OC
InChIKey: OHNPGTLZUDWTGC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.34, ALogP 2.52, HBA 7, HBD 1, PSA 90.66, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccsc1
InChIKey: YDPAVIZFYHAEHR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from adenosine A3 receptor in human HeLa cells after 180 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.32, ALogP 1.94, HBA 4, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: ZGVIUMKHTXKKOX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 317.37, ALogP 2.13, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIKey: QEKLZEKJMJQYRF-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 283.33, ALogP 3.08, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COC(=O)c1c(NC(=O)CCc2ccc(C)o2)sc(C)c1C
InChIKey: TXLHNRLRGANSJF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.4, ALogP 3.62, HBA 5, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2C1c1cccnc1
InChIKey: JEJVOQGCHMBMMF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.33, ALogP 2.83, HBA 5, HBD 2, PSA 100.61, QED 0.75
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(CSCc2ccccc2Cl)o1
InChIKey: FEDOMPLPZNQPRQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.9, ALogP 5.03, HBA 5, HBD 1, PSA 60.7, QED 0.59
Compound (SMILES): CCC(=O)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1C
InChIKey: XQXAKSOZBHYWDZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 294.36, ALogP 3.39, HBA 4, HBD 1, PSA 59.81, QED 0.81