lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIKey: LDQXAOQVUJRIDO-NGYBGAFCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.19, ALogP 2.2, HBA 6, HBD 1, PSA 113.11, QED 0.27
Compound (SMILES): CCCC1C(C(=O)OCC)=C(C)N=C(C)/C1=C(/O)OCC
InChIKey: YWWRDQDXYDNHQX-FYWRMAATSA-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 295.38, ALogP 3.52, HBA 5, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): COc1ccc(/C=N\Nc2ccccn2)c(OC)c1
InChIKey: VCBFABXCFGIWDO-YBEGLDIGSA-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 257.29, ALogP 2.54, HBA 5, HBD 1, PSA 55.74, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=c2\oc3c(OC)cccc3cc2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: HIPYUXUBNFJHJU-QPLCGJKRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 544.61, ALogP 3.39, HBA 9, HBD 1, PSA 133.5, QED 0.33
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)c(OC)c2)c1
InChIKey: PLNQMSIQYKWGJI-DHRITJCHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.5, ALogP 2.86, HBA 8, HBD 2, PSA 115.32, QED 0.22
Compound (SMILES): FC(F)(F)c1cccc(N/N=C/c2ccccc2)c1
InChIKey: YGQMRHVBSZEJBJ-VCHYOVAHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.25, ALogP 4.15, HBA 2, HBD 1, PSA 24.39, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)CSc1ncccn1)c1ccc2c(c1)OCCO2
InChIKey: YBDUAMLADRBNIB-YBFXNURJSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 344.4, ALogP 1.88, HBA 7, HBD 1, PSA 85.7, QED 0.39
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1
InChIKey: OCRDUIJYEBHFNP-LFIBNONCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 307.42, ALogP 1.58, HBA 5, HBD 1, PSA 53.93, QED 0.64
Compound (SMILES): O/N=C1\CCCCc2ccccc21
InChIKey: ADICYZCHPFSRFC-VAWYXSNFSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 175.23, ALogP 2.59, HBA 2, HBD 1, PSA 32.59, QED 0.37
Compound (SMILES): COC(=O)c1nc2n(n1)C(c1cc(OC)ccc1OC)/C(=C(\O)OC1CCCCC1)C(C)=N2
InChIKey: WIJUPWFMZGWZRG-DYTRJAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.5, ALogP 3.9, HBA 10, HBD 1, PSA 117.29, QED 0.51
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1cccs1
InChIKey: FJLQPCRQLSAFGY-KPKJPENVSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.35, ALogP 2.88, HBA 4, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): Cc1ccccc1NC(C)C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: HOBPQBWBWAERDT-CIAFOILYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.4, ALogP 3.43, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): OCCN(/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1)CCO
InChIKey: XYFAJWUSZUVHIP-YBFXNURJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.34, ALogP 1.54, HBA 5, HBD 2, PSA 71.66, QED 0.61
Compound (SMILES): COc1ccc(/N=C2/S/C(=C\c3ccc(C)o3)C(=O)N2CC(C)C)cc1
InChIKey: ZVADKSUXXXGOOQ-HVEIJDALSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.47, ALogP 4.86, HBA 5, HBD 0, PSA 55.04, QED 0.71
Compound (SMILES): CCOc1cc(/C=N/Nc2ccccc2Cl)ccc1OCC(=O)O
InChIKey: CLULTQBTYJWINS-VXLYETTFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.79, ALogP 3.65, HBA 5, HBD 2, PSA 80.15, QED 0.56
Compound (SMILES): C/C(=N/NC(=O)c1sc(=S)n(C)c1C)c1ccccc1
InChIKey: PJDJXYFQRBXBFX-DHDCSXOGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.43, ALogP 3.28, HBA 5, HBD 1, PSA 46.39, QED 0.54
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C/c2cccc(Br)c2)c1
InChIKey: FFRBDQWUCNLGLB-VXLYETTFSA-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 346.23, ALogP 3.32, HBA 3, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: SDLOSIWQGIOWEX-NVJOKUIPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.47, ALogP 4.12, HBA 6, HBD 2, PSA 76.88, QED 0.33
Compound (SMILES): Cc1c(NC(=O)/C(O)=C/C(=O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: ADPPCBHJHMDFHW-PDGQHHTCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.3, ALogP 3.51, HBA 6, HBD 2, PSA 93.33, QED 0.35
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2cccs2)c1
InChIKey: JLIGEMBNADNKAK-OQLLNIDSSA-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 316.41, ALogP 3.19, HBA 7, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): COc1ccc(/C=N\NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: WZAAGQKCHACYHP-YSMPRRRNSA-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 446.46, ALogP 3, HBA 6, HBD 2, PSA 122.93, QED 0.3
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=O)CC#N)cc1
InChIKey: RWGFQNBYOYUCIU-ZROIWOOFSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 > 1110 nM (pChEMBL 5.954999923706055)
Descriptors: MW 230.27, ALogP 1.12, HBA 4, HBD 1, PSA 68.49, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C/c3ccccc3)c2=O)=N1
InChIKey: MONIZKDGSOVJSD-RCCKNPSSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.54, ALogP 3.78, HBA 6, HBD 1, PSA 76.6, QED 0.51
Compound (SMILES): CC1CCCC/C1=N\NS(=O)(=O)c1ccc(Br)cc1
InChIKey: UFKAWKPRQKMKDU-FYWRMAATSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.26, ALogP 3.29, HBA 3, HBD 1, PSA 58.53, QED 0.85
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/N1CCOCC1
InChIKey: IKKKZBSPJWVTJY-LFIBNONCSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 72560 nM (pChEMBL 4.139999866485596)
Descriptors: MW 286.34, ALogP 1.55, HBA 6, HBD 1, PSA 62.88, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1cc2ccccc2nc1Cl
InChIKey: CTEVVGAECWBNSP-VCHYOVAHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.74, ALogP 4.24, HBA 5, HBD 1, PSA 80.42, QED 0.34
Compound (SMILES): COc1ccc(N=C(C)N(C)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1.I
InChIKey: JHLNYNQTTUUNTO-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3288 nM (pChEMBL 5.480000019073486)
Descriptors: MW 395.91, ALogP 3.31, HBA 4, HBD 1, PSA 71, QED 0.58
Compound (SMILES): Cn1c(N/N=C/c2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIKey: KRAXNCNXVYNIKJ-VCHYOVAHSA-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 324.41, ALogP 2.93, HBA 6, HBD 1, PSA 59.28, QED 0.6
Compound (SMILES): CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: DCVHIRLMZUUDEG-JOEZZVDMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.37, ALogP 4, HBA 4, HBD 1, PSA 84.6, QED 0.36
Compound (SMILES): Cc1ccc(/C=N/N2C(=O)c3ccccc3NC2c2ccc(C)cc2)cc1
InChIKey: VFYVXUGWRNWRCS-BUVRLJJBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.44, ALogP 4.9, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2cccs2)cc1
InChIKey: DKGGXSRZRBVNOU-OQLLNIDSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.41, ALogP 3.19, HBA 7, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1F
InChIKey: VSMQSUVRUZWDCC-SRZZPIQSSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 356.79, ALogP 3.74, HBA 4, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC
InChIKey: BBYRIVDZEPWWFW-ZBJSNUHESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.46, ALogP 4.47, HBA 6, HBD 1, PSA 77.35, QED 0.73
Compound (SMILES): O=C(N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C1COc2ccccc2O1
InChIKey: WRKGUVAXLIASQU-NHDPSOOVSA-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 393.36, ALogP 3.14, HBA 7, HBD 1, PSA 116.2, QED 0.4
Compound (SMILES): C#CCOc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1OCC
InChIKey: GCVJWKDLOOBZOI-NDENLUEZSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 424.3, ALogP 1.64, HBA 6, HBD 1, PSA 72.39, QED 0.39
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2ccc(Br)cc2)c1O
InChIKey: XXKAPYBGSWCLFA-CNHKJKLMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.2, ALogP 2.11, HBA 5, HBD 3, PSA 94.81, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccco1
InChIKey: HDVJJSVOZUJWOG-SRZZPIQSSA-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 365.35, ALogP 2.67, HBA 7, HBD 1, PSA 103.02, QED 0.31
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: YMXPRQQHKZCVOY-YDZHTSKRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.41, ALogP 3.82, HBA 5, HBD 2, PSA 84.06, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CN(c3ccc(C)cc3C)S(C)(=O)=O)c2C)cc1
InChIKey: MAOYSSCBXUUFQL-CVKSISIWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 466.61, ALogP 3.94, HBA 5, HBD 1, PSA 83.77, QED 0.42
Compound (SMILES): Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(=O)c2ccncc2)c1C
InChIKey: GTHDNWWPSLNDPT-YDZHTSKRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](OC)[C@H](C)/C=C/CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: BPWPDBQKMAKHJI-XAWLFGKHSA-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 562.66, ALogP 4.07, HBA 10, HBD 1, PSA 123.14, QED 0.1
Compound (SMILES): O=C(CO/N=C/c1ccc2c(c1)OCO2)Nc1cccc(Br)c1
InChIKey: QMWJWOTXYXRCMG-QGMBQPNBSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.19, ALogP 3.17, HBA 5, HBD 1, PSA 69.15, QED 0.64
Compound (SMILES): CN(C)/C=N/c1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: AHYPQQDJTFMEJW-VGOFMYFVSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.33, ALogP 2.76, HBA 5, HBD 0, PSA 46.95, QED 0.64
Compound (SMILES): CCN1C(=O)/C(=c2\s/c(=C3\Sc4ccccc4N3C)c(=O)n2C)N(C)C1=S
InChIKey: WJFRXVLFWDAQCL-OHCYLCFFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.57, ALogP 0.94, HBA 7, HBD 0, PSA 48.79, QED 0.64
Compound (SMILES): COc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: NTFIDZRYJAJSIT-JAIQZWGSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.85, ALogP 3.05, HBA 5, HBD 2, PSA 96.44, QED 0.5
Compound (SMILES): COc1cc(/C=N/Nc2ccccc2)ccc1OC(=O)c1cccs1
InChIKey: FLHXICQAXOPOAX-DEDYPNTBSA-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 352.42, ALogP 4.42, HBA 6, HBD 1, PSA 59.92, QED 0.31
Compound (SMILES): CC/N=C1/S/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C(=O)N1CC
InChIKey: WSNFWXSZPNRVJX-NOQVSKCTSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 414.53, ALogP 2.72, HBA 6, HBD 1, PSA 75.93, QED 0.53
Compound (SMILES): C/C(=N\OC(=O)c1ccc(F)cc1)c1sc(-c2ccccc2)nc1C
InChIKey: TVADFMSOCYRRNB-LPYMAVHISA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.41, ALogP 4.84, HBA 5, HBD 0, PSA 51.55, QED 0.38
Compound (SMILES): Cc1nc2scc(-c3ccco3)c2c(=O)n1/N=C/N(C)C
InChIKey: VKTVDNLZLXGAEM-OVCLIPMQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.36, ALogP 2.38, HBA 6, HBD 0, PSA 63.63, QED 0.55
Compound (SMILES): COC(=O)c1ccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccccc2)cc1
InChIKey: QIMVLNZYLGDHGO-RCCKNPSSSA-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 387.78, ALogP 3.72, HBA 7, HBD 1, PSA 94.42, QED 0.8
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2ccccc2)c(=O)o1
InChIKey: MFCAPTDVCVBYBD-RIYZIHGNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.25, ALogP 2.1, HBA 5, HBD 2, PSA 74.83, QED 0.64
Compound (SMILES): COc1cc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1O
InChIKey: ZIVUWSQENFGCPQ-AERZKKPOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.73, ALogP 3.92, HBA 6, HBD 2, PSA 75.97, QED 0.61
Compound (SMILES): COc1cc(C(=O)N/N=C(\C)Cn2nc([N+](=O)[O-])cc2C)ccc1O
InChIKey: PDDCKEDFQSLYSS-CXUHLZMHSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  29290 nM (pChEMBL 4.5329999923706055)
Descriptors: MW 347.33, ALogP 1.62, HBA 8, HBD 2, PSA 131.88, QED 0.46
Compound (SMILES): Cc1ccccc1Nc1c(N)c(=O)oc2ccccc12
InChIKey: UAGLIIBCANVXKM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 266.3, ALogP 3.43, HBA 4, HBD 2, PSA 68.26, QED 0.7
Compound (SMILES): Cc1nn(C)c(C)c1/C=N/N=C1\CCC2C3CCc4cc(O)ccc4C3CCC12C
InChIKey: QQBKZPLGKBYNRX-GKHFXRNLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.56, ALogP 5.07, HBA 5, HBD 1, PSA 62.77, QED 0.56
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cccs1
InChIKey: OVLLUMPISPDZOY-LICLKQGHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.37, ALogP 3.48, HBA 5, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): Sc1nncn1/N=C/c1cccc(Oc2ccccc2)c1
InChIKey: FZLOFGGQWPILIQ-LICLKQGHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.36, ALogP 3.24, HBA 6, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): CC(/C=C/c1cccc([N+](=O)[O-])c1)=N/NC(=O)c1cccnc1
InChIKey: IGPPGDZUXAZAEQ-COKRBVQGSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 > 91649 nM (pChEMBL 4.038000106811523)
Descriptors: MW 310.31, ALogP 2.81, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): Cn1/c(=N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)sc2ccccc21
InChIKey: BLVPLXPXPUPYEO-JTWUEKBUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.8, ALogP 3.74, HBA 6, HBD 0, PSA 72.79, QED 0.41
Compound (SMILES): COc1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)cc1Br
InChIKey: QZKBYCJJLJMWKC-KGENOOAVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 404.31, ALogP 3.62, HBA 5, HBD 0, PSA 37.3, QED 0.71
Compound (SMILES): C(=N/N(c1ccccc1)c1ccccc1)\c1ccc2c(c1)OCO2
InChIKey: AAYWZUWKFAOYGC-KGENOOAVSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.36, ALogP 4.59, HBA 4, HBD 0, PSA 34.06, QED 0.52
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OCC[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1
InChIKey: LBPMWOZQACCHKI-WRVUOXIKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 634.73, ALogP 4.71, HBA 10, HBD 0, PSA 130.03, QED 0.09
Compound (SMILES): COc1ccc(/C(C)=N/OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIKey: LXSCYQOYFQPALJ-GIQOEUNPSA-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 362.39, ALogP 3.8, HBA 6, HBD 2, PSA 103.52, QED 0.3
Compound (SMILES): COc1ccc(N/N=C(/C#N)S(=O)(=O)c2nsc(C)c2C#N)cc1
InChIKey: ZACZWHZUNJGHST-AQTBWJFISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.41, ALogP 2.05, HBA 9, HBD 1, PSA 128.23, QED 0.5
Compound (SMILES): O=C(CSCc1ccccc1Br)N/N=C/c1ccc2c(c1)OCO2
InChIKey: VWZDXBGOUNUKKC-UFWORHAWSA-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 407.29, ALogP 3.56, HBA 5, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): O=C(N/N=C/c1[nH]c2ccccc2c1Cl)c1cccc(Br)c1
InChIKey: UZJXJDRUPQKGST-DJKKODMXSA-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 376.64, ALogP 4.35, HBA 2, HBD 2, PSA 57.25, QED 0.52
Compound (SMILES): CCCn1/c(=N/C(=O)c2c(-c3c(F)cccc3Cl)noc2C)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: JSGRNWDTCALEMQ-WGPBWIAQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 563.97, ALogP 4.73, HBA 9, HBD 0, PSA 121.06, QED 0.22
Compound (SMILES): Cc1c(/N=C/c2ccc(Cl)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: RXDIGTFKVBTHBJ-VCHYOVAHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.76, ALogP 3.48, HBA 5, HBD 0, PSA 52.43, QED 0.69
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: RTYSIEMHWCNVQI-XNTDXEJSSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.29, ALogP 1.63, HBA 5, HBD 1, PSA 89.53, QED 0.51
Compound (SMILES): CCCCCC(=O)N/N=C(\C)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: FHQFXQSDZOQZRG-KGENOOAVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.41, ALogP 3.95, HBA 4, HBD 2, PSA 83.7, QED 0.43
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/C3CCCCC3)cc2)n1
InChIKey: PQLDTGFIZFHDBI-LPYMAVHISA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 382.53, ALogP 4.68, HBA 5, HBD 1, PSA 67.24, QED 0.34
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc3c(c2)OCCO3)ccc1Cl
InChIKey: YRBRYHZSBAQCLX-GIJQJNRQSA-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 332.74, ALogP 3.26, HBA 5, HBD 2, PSA 80.15, QED 0.66
Compound (SMILES): Cn1cc(/C=N\NC(=O)C2COc3ccccc3O2)c2ccccc21
InChIKey: FCCDLHINYXHQMR-JMIUGGIZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.36, ALogP 2.47, HBA 5, HBD 1, PSA 64.85, QED 0.59
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIKey: DCEPGOMSVRCAGY-LGJNPRDNSA-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 429.86, ALogP 5.05, HBA 5, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2ncc(Br)cn2)c1
InChIKey: HFMYHLTVTKOSOW-PJQLUOCWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.12, ALogP 2.59, HBA 6, HBD 1, PSA 93.31, QED 0.53
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(O)cc2)N1/N=C/c1ccc(O)cc1
InChIKey: YTXHYKSCSIKERP-LPYMAVHISA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  66420 nM (pChEMBL 4.177999973297119)
Descriptors: MW 359.39, ALogP 3.7, HBA 5, HBD 3, PSA 85.16, QED 0.62
Compound (SMILES): CC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: UPENVYVGYCEWNG-XTCLZLMSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.87, ALogP 5.54, HBA 2, HBD 1, PSA 61.77, QED 0.58
Compound (SMILES): Cc1nn(-c2ccccc2)c(/N=C/c2ccc(O)cc2)c1-c1ccccc1
InChIKey: RXVFWGSBVGEYKM-LFVJCYFKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.43, ALogP 5.3, HBA 4, HBD 1, PSA 50.41, QED 0.51
Compound (SMILES): CCn1c2ccccc2c2cc(/N=C3/SC(CC(=O)Nc4ccccc4OC)C(=O)N3C)ccc21
InChIKey: OUEYMVMJDVMZAW-BYYHNAKLSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 486.6, ALogP 5.41, HBA 6, HBD 1, PSA 75.93, QED 0.4
Compound (SMILES): CO/N=C/C=C1/N(C)c2ccccc2C1(C)C
InChIKey: NIHODXQKPNJYLZ-XHWVFBAXSA-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 230.31, ALogP 2.93, HBA 3, HBD 0, PSA 24.83, QED 0.58
Compound (SMILES): Fc1ccc(COc2ccc(/C=N/n3cnnc3)cc2)cc1
InChIKey: VKTRVJYBVLTUAG-AWQFTUOYSA-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 296.31, ALogP 2.88, HBA 5, HBD 0, PSA 52.3, QED 0.68
Compound (SMILES): CCC/C=N/NC(=O)c1ccc(F)cc1
InChIKey: YABOVVOBAMMJOK-MDWZMJQESA-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 208.24, ALogP 2.34, HBA 2, HBD 1, PSA 41.46, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OC)cc2[N+](=O)[O-])cc1
InChIKey: RVGDGOMVFQFGEW-ZVHZXABRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.42, ALogP 3.6, HBA 8, HBD 1, PSA 129.36, QED 0.18
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/O)ccc1SCc1ccccc1
InChIKey: CETBIGPNTSZNJQ-OQLLNIDSSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.33, ALogP 3.7, HBA 5, HBD 1, PSA 75.73, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccccc2C(=O)O)=C(O)C1
InChIKey: WPZCGMKGSSIRDU-RQZCQDPDSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 287.31, ALogP 3.29, HBA 4, HBD 2, PSA 86.96, QED 0.84
Compound (SMILES): CCOc1cc(/C=N/O)cc(Br)c1OC
InChIKey: SSOXZKVJUYDXND-WUXMJOGZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.11, ALogP 2.66, HBA 4, HBD 1, PSA 51.05, QED 0.52
Compound (SMILES): CCOC(=O)c1ccccc1N/C=C1\CCCC1=O
InChIKey: XWCDWPHWMXVTEL-ZHACJKMWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 259.3, ALogP 2.91, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(N/N=C/c2ccccn2)cc1.O=S(=O)(O)O
InChIKey: VNMQWOVGNBKUQU-GIXCQGAQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.38, ALogP 2.69, HBA 6, HBD 2, PSA 91.63, QED 0.53
Compound (SMILES): COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc(C)o2)c1C#N
InChIKey: RAWPOXIPNNLXJD-IFRROFPPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.25, ALogP 2.6, HBA 7, HBD 1, PSA 109.74, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)O/N=C/c2c(N3CCOCC3)n(C)c3ccccc23)c1
InChIKey: UPKNMIKLTDWZAX-HZHRSRAPSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.44, ALogP 3.51, HBA 6, HBD 0, PSA 56.06, QED 0.4