lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)c(OC)c1
InChIKey: KUMKPRVWAWJUBI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 535.65, ALogP 4.83, HBA 7, HBD 1, PSA 97.83, QED 0.36
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: ZTXIJCZGZHIMCB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 397.27, ALogP 4.7, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: WZHOKMQHLACREW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.44, ALogP 3.97, HBA 4, HBD 1, PSA 80.31, QED 0.68
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCO2
InChIKey: DJADBWRRWNPQEB-IZZDOVSWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.28, ALogP 1.08, HBA 5, HBD 1, PSA 80.58, QED 0.49
Compound (SMILES): Br.Nc1nc(-c2ccccc2)c(N=Nc2ccccc2Cl)s1
InChIKey: FPDGNJGNQFUCDJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  9934 nM (pChEMBL 5.002999782562256)
Descriptors: MW 314.8, ALogP 5.46, HBA 5, HBD 1, PSA 63.63, QED 0.65
Compound (SMILES): COc1ccc(-c2[nH]nc(-c3ccccc3)c2-c2nc3ccccc3[nH]2)cc1
InChIKey: FFNAWSGLSGJCBD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 5.3, HBA 3, HBD 2, PSA 66.59, QED 0.45
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3ccccn3)C=C2C1=O
InChIKey: KZWVGCBHFGQCMQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 474.58, ALogP 4.5, HBA 7, HBD 0, PSA 76.57, QED 0.45
Compound (SMILES): CCC1(CC)Cc2ccccc2C(N)=C1C#N
InChIKey: QNRJXWDZXGVWST-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 226.32, ALogP 3.24, HBA 2, HBD 1, PSA 49.81, QED 0.84
Compound (SMILES): CCCOC(=O)c1cccc(Nc2nc(C(=O)OCC)nc3ccccc23)c1
InChIKey: JKVCJPONHGEXNM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 4.12, HBA 7, HBD 1, PSA 90.41, QED 0.62
Compound (SMILES): O=C(/C=C/C(=O)Oc1ccccc1C(=O)O)Oc1ccccc1C(=O)O
InChIKey: DMCJLRGWPYVYCQ-MDZDMXLPSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.29, ALogP 2.15, HBA 6, HBD 2, PSA 127.2, QED 0.46
Compound (SMILES): Clc1ccc(CNc2ccccc2NCc2ccc(Cl)nc2)cn1
InChIKey: DRFXHNYVEBZSSE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.26, ALogP 5.01, HBA 4, HBD 2, PSA 49.84, QED 0.61
Compound (SMILES): Cc1cccc(C)c1N1C(=O)CC(N(O)c2ccccc2)C1=O
InChIKey: YDGKEUGHLCDTES-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.35, ALogP 2.83, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): O=c1c2ccccc2nc(CSc2[nH]cnc3ncnc2-3)n1-c1ccccc1
InChIKey: PUWUSNPOLSUNAY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.44, ALogP 3.3, HBA 7, HBD 1, PSA 89.35, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1OC
InChIKey: DDSAPUCNAANPSY-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.43, ALogP 4.21, HBA 8, HBD 1, PSA 99.37, QED 0.42
Compound (SMILES): Cc1cccc2nc(C(F)(F)F)nc(=O)n12
InChIKey: KQYVMPPNIQKPGN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 229.16, ALogP 1.42, HBA 4, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): Cc1ccc2c(=O)c3ccccc3n(CCCN)c2c1C
InChIKey: CFPDEQBPNROZDC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 280.37, ALogP 3.12, HBA 3, HBD 1, PSA 48.02, QED 0.75
Compound (SMILES): Oc1c2c(nc3ccccc13)C(=C1CCCC1)CC2
InChIKey: AEJMHTYAQKKYTD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.33, ALogP 4.21, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)C1
InChIKey: IAUJOTIAZTYUJO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 427.49, ALogP 2.8, HBA 7, HBD 1, PSA 118.29, QED 0.66
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1C(=O)c2cccc3cccc1c23
InChIKey: SSZOWJBXSLEVLA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.39, ALogP 3.76, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CCCCN1C(C)=CC(=C2C(=O)c3ccccc3C2=O)C=C1C
InChIKey: OWERSDNWUSEOGN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67479 nM (pChEMBL 4.171000003814697)
Descriptors: MW 307.39, ALogP 4.29, HBA 3, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)CC.[Br-]
InChIKey: VUFOSBDICLTFMS-UHFFFAOYSA-M
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 = 4561 nM (pChEMBL 5.340000152587891)
Descriptors: MW 298.58, ALogP 6.56, HBA 0, HBD 0, PSA 0, QED 0.22
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: KONQNTKFJFSELS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.47, ALogP 3.4, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(C(F)(F)F)cc1
InChIKey: WIKYGSSBXDDJGE-UKMLZYKCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 2.98, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CCOC(=O)c1nc(Nc2ccc(C(=O)OC)cc2)c2ccccc2n1
InChIKey: QWNYUHJSHAJBMS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.36, ALogP 3.34, HBA 7, HBD 1, PSA 90.41, QED 0.71
Compound (SMILES): O=C(NCCc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: QYBLLRUJMWHISX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.96, ALogP 3.16, HBA 4, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): O=S(=O)(NC(=Nc1cccc2ccccc12)c1ccccc1)c1cccs1
InChIKey: JCCIRKQRLRFNBE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.51, ALogP 4.96, HBA 4, HBD 1, PSA 58.53, QED 0.39
Compound (SMILES): COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIKey: PMTWFQUMCOZSKY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 340.36, ALogP 2.98, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): C=CCn1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21
InChIKey: QLVQQMHAPFHDSY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.39, ALogP 3.61, HBA 5, HBD 2, PSA 85.83, QED 0.55
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2nc(O)c(O)nc2c1
InChIKey: GKZUIFYTNMKFAF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13003
Assay: Binding affinity to GluK3 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 299.26, ALogP -0.6, HBA 7, HBD 4, PSA 149.71, QED 0.58
Compound (SMILES): Nc1ccc(Oc2ccc3nc(-c4ccccc4)c(-c4ccc([N+](=O)[O-])cc4)nc3c2)cc1
InChIKey: RWRLGYYQFKUVIX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.46, ALogP 6.25, HBA 6, HBD 1, PSA 104.17, QED 0.2
Compound (SMILES): C[N+](C)(C)C/C=C1/COCO1.[I-]
InChIKey: AJNCXPSSFAXWAG-ZYFYRQFPSA-M
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29905 nM (pChEMBL 4.52400016784668)
Descriptors: MW 158.22, ALogP 0.58, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): O=C(Nc1ccccn1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIKey: YILNHZTYJCRLPJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.31, ALogP 3.46, HBA 5, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): CS(=O)(=O)O.c1ccc(-c2ccc3c(c2)c2c4n3CCN=C4CCC2)cc1
InChIKey: SKLOVDQNXCPFNQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.38, ALogP 4.45, HBA 2, HBD 0, PSA 17.29, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnn(C)c3)c3cc(Br)ccc3n2)cc1
InChIKey: BPQBRZJBEFZFPE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.33, ALogP 4.64, HBA 4, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2cc(Cl)ccc2c1=O
InChIKey: YZWLTLGDRUCBON-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 416.92, ALogP 3.6, HBA 8, HBD 0, PSA 69.26, QED 0.28
Compound (SMILES): COc1cc2cnc(Cl)nc2cc1OC
InChIKey: KIAYGSLXVNBIFE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.65, ALogP 2.3, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): O=C(O)C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
InChIKey: USBNCBWTGNVEEO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 345.27, ALogP 5.29, HBA 3, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COc1ccc2[nH]c3c(NCc4ccco4)ncnc3c2c1
InChIKey: NBVXPAQAUTYTPT-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 294.31, ALogP 3.32, HBA 5, HBD 2, PSA 75.97, QED 0.6
Compound (SMILES): CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21
InChIKey: CSTHDURPBCRABU-VAWYXSNFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.58, ALogP 5.08, HBA 5, HBD 1, PSA 45.47, QED 0.35
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(Cl)cc1
InChIKey: PLHRJNKFIRFRAS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.98, ALogP 3.59, HBA 7, HBD 0, PSA 102.65, QED 0.47
Compound (SMILES): CC(C)CN1C(=O)/C(=C/c2ccco2)NC1=S
InChIKey: DWFKLWSUAGGBQY-POHAHGRESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.32, ALogP 1.99, HBA 3, HBD 1, PSA 45.48, QED 0.66
Compound (SMILES): COc1cc(S(=O)(=O)NCCN2CCOCC2)ccc1-n1cnnn1
InChIKey: TVIZPQMTZJYKKY-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 368.42, ALogP -0.72, HBA 9, HBD 1, PSA 111.47, QED 0.68
Compound (SMILES): Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccccc1
InChIKey: BVMHBCVJTQOUTB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 506.03, ALogP 5.37, HBA 4, HBD 1, PSA 79.37, QED 0.35
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2C)c(OCC)cc1N=C(S)Nc1ccccc1OC
InChIKey: GJWWTIGSTCUHQU-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 479.6, ALogP 6.08, HBA 5, HBD 3, PSA 81.18, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nc(C)nc4c3CCC4)CC2)cc1
InChIKey: XUOGZVOTIHEMFS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.46, ALogP 3.14, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)Nn1cnnc1
InChIKey: WXHQBJWXYXQGOG-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 2091 nM (pChEMBL 5.679999828338623)
Descriptors: MW 302.32, ALogP 1.19, HBA 8, HBD 1, PSA 98.73, QED 0.71
Compound (SMILES): O=c1oc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12
InChIKey: NKYCUYZMJXZVPJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 372.4, ALogP 1.88, HBA 6, HBD 0, PSA 89.71, QED 0.7
Compound (SMILES): COc1ccccc1OCCCn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: TYDAAHDSGUMKMK-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 375.42, ALogP 4.94, HBA 5, HBD 0, PSA 53.6, QED 0.32
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCc3ccccc3C2)c(C)o1
InChIKey: SGUSLIOBXYQFMZ-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 424.52, ALogP 3.46, HBA 5, HBD 0, PSA 80.48, QED 0.63
Compound (SMILES): Cc1ccc(CSc2nc3ccc[nH]c-3n2)cc1
InChIKey: ZLFAAJPGZNLASR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 255.35, ALogP 3.51, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cc1cnc(C(=O)N2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)cn1
InChIKey: QOKBWBDWOUTSRP-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 377.37, ALogP 3.54, HBA 4, HBD 0, PSA 63.16, QED 0.77
Compound (SMILES): NC(=O)C(c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)nn1
InChIKey: LQYREYJOGBDEBY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.85, ALogP 3.9, HBA 4, HBD 1, PSA 68.87, QED 0.75
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(OC)ccc2NC(=O)c2cc(C)oc2C)cc1
InChIKey: PSSCPFLULYANCM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.48, ALogP 3.97, HBA 6, HBD 2, PSA 106.87, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc(S)n2CCCc2ccccc2)n(C)c1=O
InChIKey: PLTCWTBIDCZDDZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 330.41, ALogP 1.36, HBA 7, HBD 1, PSA 61.82, QED 0.73
Compound (SMILES): S=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1
InChIKey: VCGXWLPGCSGFOR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 380.94, ALogP 5.85, HBA 1, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3nnc(C)s3)c3ccccc32)cc1
InChIKey: KYTPHZFDELSFMQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.6, ALogP 4.27, HBA 7, HBD 2, PSA 88.91, QED 0.38
Compound (SMILES): COc1cccc(Cn2c(Oc3cccc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: DYQSFYAQWXQUSB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.44, ALogP 2.59, HBA 8, HBD 0, PSA 80.28, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)cc1
InChIKey: ZNQJZQNOZIAORO-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 321.38, ALogP 2.93, HBA 6, HBD 1, PSA 98.96, QED 0.91
Compound (SMILES): Cc1ccc(/C=C/C2=CC3(C)CC2(C)C(c2ccc(C)cc2)CC3=O)cc1
InChIKey: VNDABGLWEBDVEO-SDNWHVSQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.51, ALogP 6.42, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIKey: BELGBLWDQYWWEW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.33, ALogP 4.23, HBA 4, HBD 3, PSA 79.46, QED 0.6
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnn(C(=O)COc3ccc(Cl)cc3)c2)c1
InChIKey: RCNNKOQWZGQKAI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.79, ALogP 3.5, HBA 6, HBD 1, PSA 81.42, QED 0.69
Compound (SMILES): Cn1c(=O)c2nc(O)cnc2n(C)c1=S
InChIKey: WULVWVCDFTYVOT-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 224.25, ALogP 0.1, HBA 7, HBD 1, PSA 72.94, QED 0.64
Compound (SMILES): O=C(CC1SCCNC1=O)Nc1ccc(Cl)cc1
InChIKey: PKOSTNQTHPKEQK-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 284.77, ALogP 1.9, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): COc1cccc(OCC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: NAXABKCSEHONAO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 376.41, ALogP 3.2, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): Cc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2c(C)c(C)sc2n1
InChIKey: VMYMDWBASRCQEU-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 430.56, ALogP 3.29, HBA 7, HBD 0, PSA 79.54, QED 0.47
Compound (SMILES): CCCc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)no1
InChIKey: BVRIVRRUMJNENF-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 301.37, ALogP 3.3, HBA 5, HBD 1, PSA 78.92, QED 0.94
Compound (SMILES): c1cnc2nc(-c3ccc4c(c3)OCO4)cn2c1
InChIKey: SQORVQUIBGFWCS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.23, ALogP 2.12, HBA 5, HBD 0, PSA 48.65, QED 0.65
Compound (SMILES): CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1
InChIKey: IPVGZWRVEDXRQH-RBBKRZOGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.43, ALogP 4.25, HBA 2, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCCN(C)Cc3ccccc3)n2)cc1
InChIKey: RJRKWTFTHDDQPP-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 394.48, ALogP 2.93, HBA 6, HBD 1, PSA 80.49, QED 0.57
Compound (SMILES): CSC[C@@H]1NC(=S)N(c2ccc(C)cc2)C1=O
InChIKey: IOIVLBZDAAGTPX-JTQLQIEISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.39, ALogP 1.95, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1
InChIKey: CMWFTZZZCJADGU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.51, ALogP 2.25, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C
InChIKey: CHNXZKVNWQUJIB-KXXIFBCNSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(NC1CCCCCC1)c1cccnc1S
InChIKey: HNVKPSDKBQBNDF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.37, ALogP 2.82, HBA 3, HBD 2, PSA 41.99, QED 0.63
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIKey: ZLASPKKZJUOFFJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.42, ALogP 5.29, HBA 3, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)nn2-c2nc3ccccc3[nH]2)c(OC)c1
InChIKey: FUAJVYAMQGQUJP-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 377.4, ALogP 3.33, HBA 6, HBD 2, PSA 94.06, QED 0.56
Compound (SMILES): NNc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: DBYCDKBEVKWZNL-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 262.32, ALogP 3.1, HBA 4, HBD 2, PSA 63.83, QED 0.56
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIKey: KTFWGNFKFRWGPO-UHFFFAOYSA-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 = 1873 nM (pChEMBL 5.730000019073486)
Descriptors: MW 413.24, ALogP 2.85, HBA 5, HBD 3, PSA 113.37, QED 0.41
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3
InChIKey: FIACEMSRYTURBB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 93505 nM (pChEMBL 4.03000020980835)
Descriptors: MW 404.47, ALogP 2.87, HBA 7, HBD 1, PSA 94.59, QED 0.7
Compound (SMILES): COCc1cc(C)nc(N2CCN(c3ccccc3)CC2)c1C#N
InChIKey: SGSDAYHACHGJRA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.73, HBA 5, HBD 0, PSA 52.39, QED 0.87
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIKey: ZHDGQYHCVUTREO-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 373.48, ALogP 5.28, HBA 4, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)CCC2)Cc1nc(O)c2ccccc2n1
InChIKey: YMUILWFAGKFZKV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 8876.6 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.46, ALogP 3.28, HBA 5, HBD 2, PSA 78.35, QED 0.69
Compound (SMILES): CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)C(c4ccc(Br)cc4)C3C1CC2
InChIKey: JQOWUEPPUWFFJG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.31, ALogP 3.34, HBA 5, HBD 1, PSA 100.63, QED 0.75
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)o1
InChIKey: AMEKFZSDKNRZRL-HZFUHODCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.54, ALogP 5.1, HBA 3, HBD 2, PSA 71.34, QED 0.32
Compound (SMILES): Cc1ccccc1CSc1nccn1-c1ccccc1
InChIKey: DESKGGSHOSSBBQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.4, ALogP 4.47, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(CN2CCCCC2)N2CCCCC2)cc1
InChIKey: BPKDNYUQUUDNJX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.56, ALogP 3.11, HBA 4, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: SYXGMWCLRWOVJB-MDWZMJQESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.33, ALogP 3.65, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): CN(C)c1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(-c2ccccc2)n1
InChIKey: YYHJNJJDSDCNOW-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 373.87, ALogP 3.7, HBA 5, HBD 0, PSA 63.16, QED 0.7
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1OC
InChIKey: ORJHVAUEJAGCBR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 417.41, ALogP 1.88, HBA 8, HBD 2, PSA 118.67, QED 0.44
Compound (SMILES): Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)N1CCC2(CC1)OCCO2
InChIKey: NHDWJOSHJHIWNQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.54, ALogP 3.64, HBA 6, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): COC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1
InChIKey: NFRMUTNZJDQGFW-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.53, ALogP 2.99, HBA 7, HBD 1, PSA 108.21, QED 0.54
Compound (SMILES): Cc1ccc(Nc2cccccc2=O)cc1
InChIKey: OCPDYWQXVYDNJK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 211.26, ALogP 3.1, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1cc(-c2cccs2)nc(-n2cccc2)n1
InChIKey: JLCRIVIUMFKILT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 241.32, ALogP 3.3, HBA 4, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1Cc1ccc2c(c1)OCO2
InChIKey: RMAPOHCLRODETG-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 463.52, ALogP 3.54, HBA 10, HBD 1, PSA 104.29, QED 0.33