lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccccn1
InChIKey: YVQNBLWACFSIFJ-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 361.35, ALogP 4.92, HBA 5, HBD 0, PSA 62.71, QED 0.62
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1
InChIKey: NBRZBWWDYQGACM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.84, ALogP 4.02, HBA 6, HBD 0, PSA 43.07, QED 0.71
Compound (SMILES): CS(=O)(=O)NN1C(=O)c2ccccc2NC12CCCC2
InChIKey: USSQWYAMYGENEB-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 295.36, ALogP 1.29, HBA 4, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): COc1ccc([C@@H](C)c2cc3c(cc2O)OCO3)cc1
InChIKey: QMDPKFZRXHOXTD-SNVBAGLBSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.3, ALogP 3.28, HBA 4, HBD 1, PSA 47.92, QED 0.93
Compound (SMILES): Cc1cc2cc(CN=C(S)Nc3ccc(OC(F)(F)F)cc3)ccc2[nH]1
InChIKey: NSKFMJGVNSICFM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.41, ALogP 5.27, HBA 2, HBD 3, PSA 49.41, QED 0.33
Compound (SMILES): CC(C)c1nc(SCc2c(F)cccc2Cl)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: TVFGXHKMCBYKET-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.89, ALogP 3.24, HBA 7, HBD 0, PSA 69.78, QED 0.49
Compound (SMILES): O=S(=O)(NCc1ccco1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: OSQYMKOYUIIFFA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.45, ALogP 1.54, HBA 5, HBD 1, PSA 96.69, QED 0.83
Compound (SMILES): CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCC2)C(Cl)(Cl)Cl
InChIKey: PMIZCUVHXLDFAL-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 399.73, ALogP 3.66, HBA 5, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): CC(C)Nc1nc(-c2ccncc2)nc(-c2ccc(Cl)cc2)c1C#N
InChIKey: NXOIEIFVSLYUNR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.83, ALogP 4.55, HBA 5, HBD 1, PSA 74.49, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: UNHAAJJVEZHHIF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.5, ALogP 4.09, HBA 8, HBD 1, PSA 91.41, QED 0.43
Compound (SMILES): O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1ccccc1
InChIKey: CUAZZICGXJKTOO-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 31771 nM (pChEMBL 4.5)
Descriptors: MW 409.41, ALogP 3.32, HBA 6, HBD 1, PSA 97.19, QED 0.52
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc([S+]([O-])c2ccccc2)cc1
InChIKey: UWBIWRHHQPOMFM-OUKQBFOZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.4, ALogP 3.11, HBA 3, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1c[nH]c2ccccc12)c1cccc2ccccc12
InChIKey: WFJBXBKHSXDGIH-OUKQBFOZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.36, ALogP 5.22, HBA 1, HBD 1, PSA 32.86, QED 0.41
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)N1N=CCC1c1ccccc1
InChIKey: AZYSIQBDJWJYDD-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 364.43, ALogP 2.71, HBA 7, HBD 0, PSA 76.27, QED 0.65
Compound (SMILES): CSc1ncccc1C(=O)OCc1ccccc1
InChIKey: YSBIZTXPVGEISV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.33, ALogP 3.16, HBA 4, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): c1cncc(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: ZUOLBTXPELTJQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.3, ALogP 3.77, HBA 3, HBD 2, PSA 36.95, QED 0.69
Compound (SMILES): CCN1C(NCCc2c[nH]c3ccccc23)=N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIKey: ZMJWBXJXYUSYAW-ZQMYSKGWSA-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 418.54, ALogP 3.91, HBA 5, HBD 2, PSA 69.72, QED 0.6
Compound (SMILES): COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccccc1Cl
InChIKey: QEZXOGDOQMYTRF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.95, ALogP 4.53, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2C)s1
InChIKey: NKIHTEPUCLAHOS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.57, ALogP 4.18, HBA 8, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): O=C(COC(=O)c1ccccc1F)c1ccc(-n2nncc2-c2ccco2)cc1
InChIKey: XLANQEYCPLZYNW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.36, ALogP 3.71, HBA 7, HBD 0, PSA 87.22, QED 0.37
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1=O)SC(C)C2
InChIKey: LJQUKPJBSAMSTP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.48, ALogP 3.17, HBA 6, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C2(NC(=O)c3ccccn3)CCCCC2)cc1Br
InChIKey: HJXIEUHAFFZILG-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 416.32, ALogP 4.22, HBA 3, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): Cc1ccc2nc(C)c3c(c2c1)N(c1ccc(F)cc1)CC3
InChIKey: LLFXNQZAIBQTEX-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  97870 nM (pChEMBL 4.008999824523926)
Descriptors: MW 292.36, ALogP 4.68, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CCc1cc(CNC(=O)CCc2nnc(CCCc3ccccc3)o2)on1
InChIKey: ZAMPGBUOYPFEPA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 368.44, ALogP 3.04, HBA 6, HBD 1, PSA 94.05, QED 0.59
Compound (SMILES): COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1CN1CCOCC1
InChIKey: WAMSNMCYMQEZLN-HWKANZROSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.54, ALogP 4.33, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): CCn1c(=O)cc(SCC(=O)Nc2cccc(SC)c2)c2ccccc21
InChIKey: QTCCUMCXIZSQAG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.53, ALogP 4.47, HBA 5, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1csc(N2CCOCC2)n1
InChIKey: ZAPRJFNPGOEDBB-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  58000 nM (pChEMBL 4.236999988555908)
Descriptors: MW 493.98, ALogP 3.92, HBA 7, HBD 2, PSA 96.45, QED 0.42
Compound (SMILES): O=C(COc1cccc(OC(F)F)c1)Nc1ccc(SC(F)F)cc1
InChIKey: JHOSNTGNDJZAFH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.34, ALogP 4.62, HBA 4, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): c1ccc(NC(=NCc2ccco2)c2ccccc2)cc1
InChIKey: CVVDBZNYLIDZDR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  18833.3 nM (pChEMBL 4.724999904632568)
Descriptors: MW 276.34, ALogP 4.34, HBA 2, HBD 1, PSA 37.53, QED 0.57
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)n1
InChIKey: IOZRPKFNSXUGKH-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 387.42, ALogP 2.06, HBA 8, HBD 2, PSA 110.52, QED 0.65
Compound (SMILES): CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO
InChIKey: OMEPVBRUTTTWRF-YZIHRLCOSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 451.59, ALogP 4.97, HBA 5, HBD 2, PSA 67.79, QED 0.48
Compound (SMILES): Cn1c(C(=O)N2CCCC(C(=O)NCc3cccs3)C2)cc2sccc21
InChIKey: LRROWIIMWPCBLZ-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 387.53, ALogP 3.47, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): Clc1ccc(OCCn2ccnc2)c2ccccc12
InChIKey: KXNPESKMWXONKH-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 272.74, ALogP 3.77, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CCCC(C)C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIKey: OPZZXYMLNBDWDU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.35, ALogP 3.4, HBA 5, HBD 1, PSA 89.25, QED 0.88
Compound (SMILES): COc1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1Br)OCO3)N2
InChIKey: JOKJMQHCVVMSMH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.27, ALogP 5.01, HBA 4, HBD 1, PSA 39.72, QED 0.72
Compound (SMILES): Br.CCCCCCCC1CC(CSC(=N)N)OC1=O
InChIKey: WIKKZXKKEGPGMI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.41, ALogP 2.91, HBA 4, HBD 2, PSA 76.17, QED 0.31
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)cc1
InChIKey: RYOBTZBFFVUXNU-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 361.45, ALogP 3.44, HBA 4, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
InChIKey: PCSKWRHNPYKODH-MDZDMXLPSA-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 301.37, ALogP 3.58, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOc1ccc(OCCCCN(C)C)cc1
InChIKey: RQUHCCOOOAULNU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.34, ALogP 2.81, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): Cc1cc(Nc2ccccc2)n(CCOC(=O)COc2ccccc2)n1
InChIKey: CSMKFXRAGONZOF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.41, ALogP 3.56, HBA 6, HBD 1, PSA 65.38, QED 0.63
Compound (SMILES): CC1CCCCN1c1cc(C#N)c(C#N)cc1[N+](=O)[O-]
InChIKey: BYPVUTGUUDJEGG-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.29, ALogP 2.72, HBA 5, HBD 0, PSA 93.96, QED 0.61
Compound (SMILES): C=CCn1c(COc2cccc3ccc(C)nc23)nnc1SCC(N)=O
InChIKey: HCRIJAADNQZZJZ-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 369.45, ALogP 2.48, HBA 7, HBD 1, PSA 95.92, QED 0.48
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)NC(C)CCc4ccco4)c(C)n3n2)c1
InChIKey: ILFUDAZPZDPUMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.58, ALogP 4.69, HBA 7, HBD 1, PSA 90.89, QED 0.36
Compound (SMILES): CCOC(=O)c1cc2nc(Nc3ccc(OC)cc3)sc2s1
InChIKey: UDCFUICFYDLPDA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.42, ALogP 4.29, HBA 7, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CC(C)Nc1cc(N2CCCC2)ccc1[N+](=O)[O-]
InChIKey: IEVVNYZLGHKOGD-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 249.31, ALogP 3.02, HBA 4, HBD 1, PSA 58.41, QED 0.66
Compound (SMILES): CCCSc1cc(NCCOC(C)=O)c([N+](=O)[O-])c2nonc12
InChIKey: RTMGFPKMRPKUOS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.36, ALogP 2.61, HBA 9, HBD 1, PSA 120.39, QED 0.25
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1
InChIKey: DMTJEXKGHNDHRI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.88, ALogP 2.35, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NC2CCCCC2)cc1
InChIKey: VDHAPQOXKYQZDW-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.45, ALogP 2.36, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NC3CCNCC3)c2c1
InChIKey: MDYSDJUCIHVMDB-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 323.4, ALogP 3.07, HBA 6, HBD 2, PSA 75.87, QED 0.77
Compound (SMILES): C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C(=O)C(C)(O)[C@H]1[C@H]([C@]1(C)OC(O)=C(C)C1=O)[C@H]2C(=O)/C=C/C=C/C
InChIKey: WHVXMJOXKCTZQN-CGTFTFIYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 496.56, ALogP 3.55, HBA 8, HBD 3, PSA 138.2, QED 0.36
Compound (SMILES): N#CCCSC(=S)[C@H]1CCCC1=N
InChIKey: BXYQFEVQIURBAI-ZETCQYMHSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 212.34, ALogP 2.78, HBA 4, HBD 1, PSA 47.64, QED 0.58
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N(C)c3ccccc3)o2)cc1
InChIKey: PSLMFWMONBIWOZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.4, ALogP 4.53, HBA 4, HBD 0, PSA 51.91, QED 0.63
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc2ccccc2[nH]1
InChIKey: ZEVODMSURGSTIP-SFQUDFHCSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 301.35, ALogP 3.97, HBA 2, HBD 1, PSA 48.46, QED 0.72
Compound (SMILES): COc1cccc(CNc2ccc(N3CCCCC3)cc2)c1OC
InChIKey: HYQDZOJHGOMQRZ-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 326.44, ALogP 4.31, HBA 4, HBD 1, PSA 33.73, QED 0.86
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S
InChIKey: XRUZQMALKZLVGA-SFQUDFHCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: PUBCHEM_BIOASSAY: Late stage assay provider counterscreen for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg): Luminescence-based cell-based dose response assay for partial agonists of the peroxisome proliferator-activated receptor alpha (PPARA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1051, AID1300, AID1319, AID1679, AID1808, AID504446, AID504447, AID504452, AID504453, AID631]
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 399.49, ALogP 3.94, HBA 5, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): Cc1sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c(C#N)c1C
InChIKey: XZKAHRMBFKDBMP-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 447.97, ALogP 4.33, HBA 8, HBD 1, PSA 92.83, QED 0.54
Compound (SMILES): Cc1cc2oc3c(c(=O)c2cc1C)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C3=O
InChIKey: BLFKFRVVBXXCJU-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 450.51, ALogP 3.82, HBA 5, HBD 0, PSA 62.99, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIKey: YZQMGIKQFXNXIC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.39, ALogP 3.49, HBA 3, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)cn1
InChIKey: ZMNNUUYGMZMMSG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.39, ALogP 3.61, HBA 7, HBD 1, PSA 89.62, QED 0.6
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1
InChIKey: FPFHIROXJYRZAW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 3.01, HBA 4, HBD 2, PSA 87.74, QED 0.81
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCCSc3nc4ccccc4[nH]3)CC2)c1C
InChIKey: QPAJOTKHEPUBDD-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 408.57, ALogP 4.4, HBA 4, HBD 1, PSA 52.23, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCCCC2=O)cc(OC)c1OC
InChIKey: HPXUNEGPCPQBQY-BQYQJAHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.36, ALogP 2.26, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccn2)CC1
InChIKey: ZKQOZTBWXJHDGE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.49, ALogP 3.98, HBA 7, HBD 0, PSA 75.36, QED 0.4
Compound (SMILES): N=C(NOC(=O)c1cccc(F)c1)c1ccccn1
InChIKey: QWDYDNRZUTZGNR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.24, ALogP 1.91, HBA 4, HBD 2, PSA 75.07, QED 0.49
Compound (SMILES): CCc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1
InChIKey: RXXFWSUXGITXIR-JCMHNJIXSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 37059 nM (pChEMBL 4.429999828338623)
Descriptors: MW 408.5, ALogP 2.68, HBA 6, HBD 2, PSA 73.24, QED 0.72
Compound (SMILES): O=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)CCl
InChIKey: DLRZGSIKPNPVKI-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4667 nM (pChEMBL 5.329999923706055)
Descriptors: MW 420.89, ALogP 4.33, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): O=C1C(=O)N(CCN2CCCCC2)c2ccccc21
InChIKey: BDVRMGYEEWZCGX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.32, ALogP 1.7, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIKey: NUHYDDPXXCBNHT-LTGZKZEYSA-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 339.44, ALogP 5.17, HBA 3, HBD 0, PSA 39.92, QED 0.58
Compound (SMILES): Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc1n2CCN1Cc1ccco1
InChIKey: HEQJFXLNINGWPP-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 411.85, ALogP 2.21, HBA 8, HBD 0, PSA 78.2, QED 0.51
Compound (SMILES): Cc1cc(C(F)(F)F)nc(SCC(=O)NC2=NC(=O)C(C)S2)n1
InChIKey: WRNLRNLGBOGFJK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.37, ALogP 2.03, HBA 6, HBD 1, PSA 84.31, QED 0.65
Compound (SMILES): O=Cc1ccc(N2CCCC2)c(F)c1
InChIKey: DAPLSJXIJFYSAC-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 193.22, ALogP 2.24, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): Cc1ccc2nc(Nc3nc(O)cc(CSc4nnc(C)s4)n3)nc(C)c2c1
InChIKey: YIJOQQHVEVIMNS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.52, ALogP 3.94, HBA 10, HBD 2, PSA 109.6, QED 0.47
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C2CCCCC2)c1
InChIKey: BQVQIJXPCGSCDD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.45, ALogP 3.52, HBA 5, HBD 0, PSA 48.93, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C)on2)cc1
InChIKey: ZMJOYIIKIYPLTJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 216.24, ALogP 2.54, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1cccc(F)c1
InChIKey: REABKVXDQCTQIX-VWLOTQADSA-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 511.52, ALogP 5.99, HBA 5, HBD 1, PSA 53.93, QED 0.33
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: CCLCKBHJLKPYHI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.88, ALogP 2.62, HBA 5, HBD 0, PSA 59.08, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3)c2N)c(OC)c1
InChIKey: HBRFOLGNNDNPGF-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 25286 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.43, ALogP 1.45, HBA 8, HBD 3, PSA 133.39, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)cc1
InChIKey: OGGQNYWGOZRBAW-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 388.89, ALogP 3.85, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)/C=C/c1ccco1
InChIKey: AFNLHDFMTIEZTB-CMDGGOBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.36, ALogP 2.81, HBA 4, HBD 2, PSA 63.5, QED 0.67
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21)N1CCN(c2ccccn2)CC1
InChIKey: VSZGIEIHGCSMFJ-HAVVHWLPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 458.49, ALogP 3.34, HBA 5, HBD 0, PSA 65.98, QED 0.56
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(Cl)cc1Cl
InChIKey: SXDWQZCRILDHPD-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.29, ALogP 4.44, HBA 4, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(O)CC(C)(C)CC2=N1
InChIKey: ODLYTPDXYHNVMT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.48, ALogP 4.13, HBA 4, HBD 1, PSA 62.13, QED 0.81
Compound (SMILES): Cc1cc(C)c2c(CC(=O)O)c(C)[nH]c2c1
InChIKey: MZVKWYHEJPCSMR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 217.27, ALogP 2.72, HBA 1, HBD 2, PSA 53.09, QED 0.81
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCCCC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: MDJOJUOFAZKAPL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.53, ALogP 4.01, HBA 5, HBD 1, PSA 62.24, QED 0.74
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-SFHVURJKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): CCOc1cc(/C=C/c2nc3ccccc3s2)ccc1OCC(=O)N1CCOCC1
InChIKey: XQKSVQJRTYCIKN-CSKARUKUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.52, ALogP 4.1, HBA 6, HBD 0, PSA 60.89, QED 0.57
Compound (SMILES): CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3ccccc3Cl)=C1NC2=O
InChIKey: JLURWWIDCQKEEU-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 420.92, ALogP 5.28, HBA 4, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)c3cccs3)n2)cc1Br
InChIKey: KLQOVIJSIFRAAL-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 454.4, ALogP 4.77, HBA 6, HBD 2, PSA 63.25, QED 0.56
Compound (SMILES): COc1ccc(CCNc2cc(C)nc3c(-c4ccc(Cl)cc4)cnn23)cc1OC
InChIKey: FOXNLHOBRSPHSJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 422.92, ALogP 5.03, HBA 6, HBD 1, PSA 60.68, QED 0.45
Compound (SMILES): C=CCNc1nnc(Cl)c2ccccc12
InChIKey: XTZZRHYGZRJHAP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 219.68, ALogP 2.88, HBA 3, HBD 1, PSA 37.81, QED 0.81
Compound (SMILES): CCN(CC)CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCCCC3)cc(C)c2c1
InChIKey: WFPZRGKZAAQSEW-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.63, ALogP 4.1, HBA 5, HBD 2, PSA 77.57, QED 0.5