lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1c(CO)nc2ccccc21)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: UUYQKYXIYHIEBZ-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 434.42, ALogP 3.02, HBA 6, HBD 2, PSA 79.62, QED 0.65
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)n1nnc2ccccc21
InChIKey: GKBXJOCPZBRUIG-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  365.95 nM (pChEMBL 6.436999797821045)
Descriptors: MW 267.24, ALogP 1.85, HBA 6, HBD 0, PSA 66.24, QED 0.67
Compound (SMILES): CSc1nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2s1
InChIKey: MDTVKZXNJNMZSM-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 381.46, ALogP 3.73, HBA 7, HBD 1, PSA 102.2, QED 0.41
Compound (SMILES): COCCN(CCOC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3
InChIKey: JAODAQKLZHIQTL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 347.41, ALogP 2.08, HBA 6, HBD 1, PSA 72.14, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1
InChIKey: RBAOHTAGKFZWOU-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.48, ALogP 4.6, HBA 3, HBD 2, PSA 70.25, QED 0.7
Compound (SMILES): Oc1nc(SCc2nnc(S)n2-c2ccccc2)nc2sc3c(c12)CCC3
InChIKey: DWWPXIBQOWEJSH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.55, ALogP 4.05, HBA 9, HBD 2, PSA 76.72, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc(OCc2c(C)noc2C)cc1
InChIKey: JVJKKOMCHYRLNY-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 275.3, ALogP 3.05, HBA 5, HBD 0, PSA 61.56, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1OC
InChIKey: NIJGMEXJBBRTIX-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 376.36, ALogP 2.92, HBA 6, HBD 1, PSA 77.75, QED 0.72
Compound (SMILES): N[C@@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-NTSWFWBYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): O=C(O)Cn1cnc2c(S)ncnc21
InChIKey: UWBGLGXWXFVHCS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 210.22, ALogP 0.2, HBA 6, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccco2)cs1)c1ccccc1
InChIKey: JMNUFQIEQYEQSD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.31, ALogP 3.66, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: VKCACSZTRCQGGW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 364.4, ALogP 2.8, HBA 4, HBD 0, PSA 62.99, QED 0.71
Compound (SMILES): NC(S)=NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: JVJZNULYJHOVPX-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 253.37, ALogP 1.48, HBA 2, HBD 3, PSA 67.48, QED 0.3
Compound (SMILES): CC(=O)/C=C(\C)Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1
InChIKey: SZWPHWKWYXYCHT-WYMLVPIESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 4.91, HBA 4, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): Cc1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C(N)=O)c1C
InChIKey: ZQVUZRLPMHNOFD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.94, ALogP 5.58, HBA 4, HBD 2, PSA 85.08, QED 0.44
Compound (SMILES): CNc1cc(N2CCCCCC2)ccc1[N+](=O)[O-]
InChIKey: SNMRCULYPMIJCM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.31, ALogP 3.02, HBA 4, HBD 1, PSA 58.41, QED 0.66
Compound (SMILES): O=C(NCc1ccco1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIKey: GRVOHZQLIZJKLW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 20376 nM (pChEMBL 4.690000057220459)
Descriptors: MW 430.34, ALogP 3.67, HBA 7, HBD 1, PSA 90.89, QED 0.53
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2ccccc2c1Br
InChIKey: BKLVMZQTBJAKRV-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 322.2, ALogP 4.44, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Oc1ncnc2scc(-c3ccsc3)c12
InChIKey: DUKSWLVZNWKJAU-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 234.31, ALogP 3.13, HBA 5, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: FDJSAFRGLIMMIE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.41, ALogP 4.31, HBA 6, HBD 3, PSA 130.44, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1nccs1
InChIKey: ZKCTVUIHLQBAJW-ZZXKWVIFSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 264.74, ALogP 3.45, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): C=CCc1cccc(CNc2nc3ccccc3n2CC)c1O
InChIKey: PUPBYWMMENCATA-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 307.4, ALogP 4.1, HBA 4, HBD 2, PSA 50.08, QED 0.67
Compound (SMILES): CC(=O)OCCSc1c(O)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: NPEDZECYCSLQFI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.86, ALogP 4.92, HBA 5, HBD 1, PSA 59.42, QED 0.39
Compound (SMILES): Cc1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccco2)cc1
InChIKey: DQOPKSQYRRUWBG-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 320.37, ALogP 5.08, HBA 3, HBD 0, PSA 28.74, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: BAWRCDINGFRQGO-UHFFFAOYSA-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 437.95, ALogP 2.68, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): Cc1ccccc1-n1nc(-c2ccc(N)cc2)cc1N
InChIKey: CKGROBWLHOZPKN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 264.33, ALogP 3.01, HBA 4, HBD 2, PSA 69.86, QED 0.7
Compound (SMILES): C=CCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1
InChIKey: ZENLPJZFOKRYOQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.42, ALogP 2, HBA 7, HBD 0, PSA 89.98, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2)NC1CC1
InChIKey: KHNSTLWEHCTSHA-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 415.52, ALogP 5.28, HBA 3, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): CN(C(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1)C1CCCCC1
InChIKey: CLBGIRWPLZTYTD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.51, ALogP 3.31, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): C=CCOc1c(CNc2cccc(C(=O)O)c2)cccc1OCC
InChIKey: FQQSWJTVOBOWCS-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 327.38, ALogP 3.96, HBA 4, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccsc1
InChIKey: RJGKMSIQAPIBBF-WUXMJOGZSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.22, ALogP 3.18, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): C=CCc1cc(OC)ccc1OCCN1CC(C)OC(C)C1.O=C(O)C(=O)O
InChIKey: MRDYVWXVLOBCJE-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.42, ALogP 2.91, HBA 4, HBD 0, PSA 30.93, QED 0.72
Compound (SMILES): CCCCC(CC)Cn1c(N)c(C#N)c2nc3ccccc3nc21
InChIKey: GWDHXXKYPGMILC-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 321.43, ALogP 4.25, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): Clc1ccc(-c2nc3ccc(Cl)cn3c2CN2CCOCC2)cc1
InChIKey: NIAORXUNESQSAN-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 362.26, ALogP 4.14, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): Cl.c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: AGIBBPMEVMTBIY-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 306.37, ALogP 3.21, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): Cc1ccc(C)c(-c2nc3cc(N)ccc3o2)c1
InChIKey: MIEJFZAQVLWYJH-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 238.29, ALogP 3.69, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccccc1F
InChIKey: PWKHNTRDACMFGA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 492.55, ALogP 5.26, HBA 6, HBD 0, PSA 76.04, QED 0.28
Compound (SMILES): CCOc1ccccc1C(=O)NC(C)c1ccc2c(c1)OCO2
InChIKey: PWMRYVMMSLJBES-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 313.35, ALogP 3.31, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): CCCCCCNC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: KEXFCVDBINFJGS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.33, ALogP 1.09, HBA 4, HBD 1, PSA 69.72, QED 0.44
Compound (SMILES): COC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: FHTMZNVXGSGVOA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.29, ALogP 3.44, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1Cl
InChIKey: AKVGDCSDHQWUBP-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 391.29, ALogP 3.82, HBA 6, HBD 1, PSA 71.75, QED 0.72
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: WOOPNLVOMYIUKV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.44, ALogP 1.18, HBA 8, HBD 1, PSA 90.92, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2OC)cc1
InChIKey: DZVRRSULYRHJBB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.5, ALogP 3.27, HBA 7, HBD 1, PSA 103.4, QED 0.54
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(N)cc(N)n1
InChIKey: OBCKCJWGSMABRR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.36, ALogP 1.38, HBA 7, HBD 3, PSA 116.15, QED 0.56
Compound (SMILES): Cc1cccc(CN2CCN(C(=O)c3ccccc3F)CC2)c1
InChIKey: COGMDTIVRUSFHE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.39, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CC(=O)c1sc(C(=O)O)c(-c2ccco2)c1-c1ccco1
InChIKey: BURWBYBJXHFOQS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.31, ALogP 4.17, HBA 5, HBD 1, PSA 80.65, QED 0.73
Compound (SMILES): Cc1ccc([C@@H]2C3COCC=C3C(C#N)=C(N)C2(C#N)C#N)o1
InChIKey: DAPRRNFLTZRANJ-WUJWULDRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.33, ALogP 2.03, HBA 6, HBD 1, PSA 119.76, QED 0.85
Compound (SMILES): CC(NC(=O)CN1CCCC1)C12CC3CC(CC(C3)C1)C2.Cl
InChIKey: FAMZESDZYDTCRV-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.45, ALogP 2.8, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)Nc2nccs2)cc1
InChIKey: XXHYVCJVOSWFIG-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 288.42, ALogP 4.08, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1
InChIKey: WFIAPJJEGLJNHE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.37, ALogP 1.52, HBA 9, HBD 0, PSA 91.38, QED 0.52
Compound (SMILES): CC(C)CN=C(S)NNC(=O)c1csc2c1CCCC2
InChIKey: LBJRXNDBKPLOGZ-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 311.48, ALogP 2.8, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): Oc1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: YECYAUDYCWFTQA-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.39, ALogP 4.22, HBA 6, HBD 2, PSA 68.02, QED 0.57
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: HZOXIFJYTCXYET-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 279.3, ALogP 2.81, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cn1
InChIKey: WDHXJJDMPBYSPB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 458.58, ALogP 3.51, HBA 6, HBD 1, PSA 91.84, QED 0.71
Compound (SMILES): Brc1ccc(-c2ncc(-c3ccccc3)cn2)cc1
InChIKey: UVFIXGWTZRLWMV-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 311.18, ALogP 4.57, HBA 2, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)N3CCCC3)ccc2N2CCCC12
InChIKey: IYVFCMDIFLDALO-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 321.4, ALogP 1.39, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1
InChIKey: OVQYKMPGGSKZPK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 394.5, ALogP 5.43, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCC(C(N)=O)CC4)ncnc32)cc1
InChIKey: YWFYZVSYSGCWRK-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 352.4, ALogP 1.53, HBA 7, HBD 1, PSA 99.16, QED 0.76
Compound (SMILES): Cc1cc(C)c(NC2=NCC(=O)N2C2CCCCC2)c(C)c1
InChIKey: RELJWXRMRSZCTN-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 299.42, ALogP 3.55, HBA 3, HBD 1, PSA 44.7, QED 0.91
Compound (SMILES): COc1ccc2nc(N=C(S)N(C)C)sc2c1
InChIKey: NRJLSHZZYRBGGG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.38, ALogP 2.78, HBA 4, HBD 1, PSA 37.72, QED 0.52
Compound (SMILES): Cc1sc(NC(=O)c2ccc(OCC(C)C)cc2)c(C(N)=O)c1-c1ccc(Cl)cc1Cl
InChIKey: CQZCNHVQQDRZCO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.41, ALogP 6.42, HBA 4, HBD 2, PSA 81.42, QED 0.41
Compound (SMILES): Cc1csc(Nc2ccc(Cl)cc2)n1
InChIKey: YFMDICSBNKOPAE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.72, ALogP 3.85, HBA 3, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CCCc1cc(O)nc(SCc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1
InChIKey: UCUSKZJEPGFMAZ-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 345.38, ALogP 3.21, HBA 7, HBD 2, PSA 117.83, QED 0.3
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1ccncc1
InChIKey: OLDWWFJZRSOFQL-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.33, ALogP 2.28, HBA 5, HBD 1, PSA 43.6, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NCCSC(C)(C)C)cc1
InChIKey: OZXMJWOLOGXWAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.39, ALogP 3.26, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1OC
InChIKey: ZTXIWVMQGMPRCY-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 481.55, ALogP 4.08, HBA 8, HBD 1, PSA 83.2, QED 0.36
Compound (SMILES): COc1ccc(-c2cccc(C(=O)NCC(=O)O)c2)cc1
InChIKey: PNBLNMPRXOZVLN-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 285.3, ALogP 2.18, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): COC(=O)[C@@H]1C[C@@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: FFDKGYCYKGVPIT-ZRBLBEILSA-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 405.43, ALogP 4.06, HBA 3, HBD 1, PSA 55.4, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1
InChIKey: CZKXTCGYXUGIEC-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 467.98, ALogP 2.69, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)NCC(C)C)noc1-2
InChIKey: IMPJKZKJSIISAI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 300.36, ALogP 2.83, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)Nc3nnc(CC(C)C)s3)ccc12
InChIKey: RPLRIDUIBGXHAR-UHFFFAOYSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.43, ALogP 3.17, HBA 7, HBD 1, PSA 94.32, QED 0.67
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(CCC#N)c3n2)c1
InChIKey: TUAREQMJESWARL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 432.87, ALogP 4.17, HBA 8, HBD 1, PSA 105.72, QED 0.49
Compound (SMILES): CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)CC1
InChIKey: KHOQMUDZNVBMAR-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 382.49, ALogP 1.91, HBA 6, HBD 0, PSA 87, QED 0.58
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc21
InChIKey: JVWIAEWOATZGMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.37, ALogP 2.35, HBA 5, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): Cc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1C
InChIKey: PSQNPYPBMKCFHW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 487.56, ALogP 3.04, HBA 9, HBD 0, PSA 91.36, QED 0.4
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: OOQHCHRXDFMUNN-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 444.39, ALogP 5.13, HBA 5, HBD 0, PSA 63.64, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@@H]2C3OC3(C)CCC=C(C)CC[C@@H]12
InChIKey: KTEXNACQROZXEV-YKQCJFHZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1C
InChIKey: UZTGKQOXEBMFBI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.33, ALogP 2.55, HBA 4, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): COc1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: UZSOIZZSGQKUTA-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 245.28, ALogP 2.23, HBA 3, HBD 2, PSA 58.56, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CC2CC(c3ccccc3)=NO2)cc1OC
InChIKey: DBHNZKYKRJTFAT-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 475.51, ALogP 2.31, HBA 10, HBD 0, PSA 101.87, QED 0.42
Compound (SMILES): CC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1
InChIKey: IUIHYYSAVUBPQO-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.27, ALogP 2.69, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCC3=CCCCC3)cc12
InChIKey: VHYQGOIDOVHQGX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.44, ALogP 3.61, HBA 4, HBD 2, PSA 96.61, QED 0.76
Compound (SMILES): Nc1nc2n(n1)C1(CCCCC1)C1=C(CCCC1)N2
InChIKey: CXLYVTYJFJIAGZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 259.36, ALogP 2.77, HBA 5, HBD 2, PSA 68.76, QED 0.75
Compound (SMILES): O=c1oc2ccccc2c(N2CCCC2)c1CN1CCCC1
InChIKey: YFMUIIMOYGMKRD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.39, ALogP 2.99, HBA 4, HBD 0, PSA 36.69, QED 0.82
Compound (SMILES): CC1C(=NO)C(C)C(c2ccc(N(C)C)cc2)NC1c1ccc(N(C)C)cc1
InChIKey: WJGIEDHMNLLFDO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.54, ALogP 4.31, HBA 5, HBD 2, PSA 51.1, QED 0.61
Compound (SMILES): CN(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: ZDYZHECSPYIYSS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.43, ALogP 5.63, HBA 1, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): CCOC(=O)C(CCCOc1cccc(OC)c1)C(=O)OCC
InChIKey: NNASCQDGQQFNKQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.37, ALogP 2.6, HBA 6, HBD 0, PSA 71.06, QED 0.37
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSCc2ccco2)cc1
InChIKey: WQGRGOZBEDXSRU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.38, ALogP 3.33, HBA 5, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: FADYQKSIESMOII-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of SRC2-3 peptide from human AR ligand binding site expressed in Escherichia coli BL21 by AF2 FP assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 262.31, ALogP 4.08, HBA 3, HBD 3, PSA 44.29, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)N(Cc1ccc(F)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: QYCUILLXNAQUEH-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 408.48, ALogP 4.52, HBA 4, HBD 2, PSA 78.35, QED 0.65
Compound (SMILES): CCOc1cc(S(=O)(=O)N2CCCCCC2)ccc1F
InChIKey: ZCRHTRDFEQDRIU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.38, ALogP 2.79, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): O=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: ZOPBGPPQQAYOIR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.57, ALogP 2.82, HBA 6, HBD 0, PSA 70.58, QED 0.64
Compound (SMILES): Cc1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIKey: WZNMBLWDIBCZNV-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.34, ALogP 3.9, HBA 4, HBD 1, PSA 72.24, QED 0.5