lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1/c(=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)sc2nc3cc(Br)cnc3n12
InChIKey: GIBYLKGNOHXSMJ-APSNUPSMSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 493.17, ALogP 5.18, HBA 6, HBD 0, PSA 60.4, QED 0.34
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1
InChIKey: RWYPMJGROADASO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.37, ALogP 4.1, HBA 4, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): Cc1ccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)s1
InChIKey: ZOSPFYFSDWLWMU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.37, ALogP 3.3, HBA 4, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CC(C)Oc1ccc(Nc2ncnc3ccccc23)cc1.Cl
InChIKey: GWNMGNKVNKALAE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.34, ALogP 4.16, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): O=C(NCc1ccco1)C(c1ccncc1)N(CCC1=CCCCC1)C(=O)Cn1nnc2ccccc21
InChIKey: AJZWGTDNKIXHPO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 498.59, ALogP 4.2, HBA 7, HBD 1, PSA 106.15, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)C2CC(=O)n3cnnc3S2)c1
InChIKey: RTHKJOIJUMQBSO-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 288.33, ALogP 1.73, HBA 6, HBD 1, PSA 76.88, QED 0.91
Compound (SMILES): CC1(C)O[C@H]2OC([C@H](O)CON3C(=O)c4ccccc4C3=O)[C@H](O)[C@H]2O1
InChIKey: NIRFAJDVQDKCMQ-VPTJEXBHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.34, ALogP -0.19, HBA 8, HBD 2, PSA 114.76, QED 0.71
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1CCCn1ccnc1
InChIKey: YBNRLCUXQBXSJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.49, ALogP 2.91, HBA 7, HBD 0, PSA 90.09, QED 0.39
Compound (SMILES): O=C(Cn1c(=S)nc2ccccn21)N1CCc2ccccc2C1
InChIKey: HEUVJNBEEFBWSS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.41, ALogP 2.45, HBA 5, HBD 0, PSA 42.54, QED 0.68
Compound (SMILES): Cc1c(C(=O)O)sc2ncnc(N3CCCCC3C)c12
InChIKey: OWFSMYUADCOWLZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.38, ALogP 3.08, HBA 5, HBD 1, PSA 66.32, QED 0.92
Compound (SMILES): c1cc2ccc3ccc(CN4CCOCC4)c4ccc(c1)c2c34
InChIKey: LWHZXTWETGZAPA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 4.42, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): O=C(CSc1nnc2ccccn12)Nc1cccc(-c2nc3ccccc3s2)c1
InChIKey: LYUKCOVHAIQWDH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 417.52, ALogP 4.74, HBA 7, HBD 1, PSA 72.18, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc32)cc1
InChIKey: LHYBNVZXOKGQBX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 517.61, ALogP 4.58, HBA 7, HBD 2, PSA 90.82, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(OC3CSC3)cc2)c1
InChIKey: HKTUZGYBRYCWKD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.4, ALogP 3.74, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)NC3CCS(=O)(=O)C3)n2)cc1C
InChIKey: MADXESLRZDMEKU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.61, ALogP 3.55, HBA 6, HBD 1, PSA 81.06, QED 0.58
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2nc3ccccc3[nH]2)n1
InChIKey: WPJVQVKEGZOOOJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.38, ALogP 3.74, HBA 4, HBD 1, PSA 65.36, QED 0.75
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIKey: CHCUHZNAABIBMV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.5, ALogP 5.29, HBA 3, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1S(=O)(=O)N(C)C
InChIKey: MJXHSOYDCGEGQO-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 387.51, ALogP 2.24, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ncc(C)s2)cc1
InChIKey: NWUFADSDOHFLRX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.4, ALogP 3.49, HBA 4, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2[nH]1)NC1CCCc2ccccc21
InChIKey: VDKITUKOQQPEDK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.89, ALogP 4.5, HBA 3, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CCOc1ccccc1N=C(S)N1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2
InChIKey: NHHQLSZIODZLFW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.69, ALogP 5.27, HBA 3, HBD 3, PSA 65.96, QED 0.3
Compound (SMILES): O=C(CSc1ncnc2sc3c(c12)CCCCC3)NCc1ccco1
InChIKey: PINMPMJWIPJTKZ-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 373.5, ALogP 3.96, HBA 6, HBD 1, PSA 68.02, QED 0.42
Compound (SMILES): COCCCN(C(S)=Nc1cccc(Cl)c1)C(C)c1ccncc1
InChIKey: DLKPJVHDHSJTNE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 363.91, ALogP 4.75, HBA 3, HBD 1, PSA 37.72, QED 0.33
Compound (SMILES): C=CC(COCc1ccccc1)N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccccc1Br
InChIKey: XFYINJSHGUIBQD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 516.46, ALogP 5.42, HBA 4, HBD 0, PSA 55.84, QED 0.32
Compound (SMILES): COc1ccc(N2CCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)c(OC)c1
InChIKey: AVBLVWXHCQDEDT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.5, ALogP 2.31, HBA 9, HBD 0, PSA 83.52, QED 0.45
Compound (SMILES): CCCNC(=O)Nc1nc2ccccc2s1
InChIKey: XYONTECNGQBAIV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 235.31, ALogP 2.83, HBA 3, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): Br.CC(=O)NNc1nc(-c2ccccc2)cs1
InChIKey: JNHHXBDSHUEQCL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.3, ALogP 2.27, HBA 4, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): CC(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1
InChIKey: UHPJXFILCVAJDY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.49, ALogP 2.48, HBA 4, HBD 2, PSA 64.68, QED 0.8
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)c1C
InChIKey: WPEFFUQWYVUZHA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.47, ALogP 4.65, HBA 3, HBD 2, PSA 74.85, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(C)sc3c2)CC1
InChIKey: SDBUPUWHLDZUDL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.43, ALogP 2.91, HBA 5, HBD 1, PSA 74.77, QED 0.91
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1
InChIKey: ZPKCREQAQPUNIO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.36, ALogP 3.76, HBA 3, HBD 1, PSA 51.46, QED 0.88
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1
InChIKey: SOKBZWRCQMGSKR-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.62, ALogP 4.34, HBA 7, HBD 1, PSA 105.4, QED 0.5
Compound (SMILES): COc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N(C)C)o1
InChIKey: FYRGJEYRGMYGDU-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 392.86, ALogP 3.9, HBA 6, HBD 0, PSA 72.64, QED 0.66
Compound (SMILES): Cc1oc2ccc(OS(C)(=O)=O)cc2c1C(=O)OC(C)C
InChIKey: BHENFRIVAIVCFB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 312.34, ALogP 2.64, HBA 6, HBD 0, PSA 82.81, QED 0.64
Compound (SMILES): CC(C)NC(=O)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12
InChIKey: VLLYOPWHMGRPFM-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 375.48, ALogP 3.09, HBA 5, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)[C@H]4CC[C@@H]23)cc1
InChIKey: PKJVNUYZUVSXDP-VEMBJJGASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 565.58, ALogP 1.96, HBA 10, HBD 3, PSA 156.22, QED 0.35
Compound (SMILES): Cc1occc1C(=O)Nc1nnc(-c2ccncc2)s1
InChIKey: XCTQELBEMMZUKR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.32, ALogP 2.75, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1
InChIKey: XQNKEFPXJRALFI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.24, ALogP 4.8, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CC(C)CCNC(=O)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1cccc(Br)c1)N2
InChIKey: QCNOBNTVXALUQJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 508.44, ALogP 3.57, HBA 5, HBD 3, PSA 104.37, QED 0.51
Compound (SMILES): COc1ccccc1OCc1nc(C#N)c(NCc2ccc(C)cc2)o1
InChIKey: JMIURZFZVOTHOX-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 349.39, ALogP 4.05, HBA 6, HBD 1, PSA 80.31, QED 0.69
Compound (SMILES): Cn1c(SCC(=O)N2CCCc3ccccc32)nc2cccnc21
InChIKey: WIBJCSJMPSHSPS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 338.44, ALogP 3.04, HBA 5, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccc1C(=O)O
InChIKey: HFWQABYFINSMAW-WJDWOHSUSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2462 nM (pChEMBL 5.610000133514404)
Descriptors: MW 446.94, ALogP 4.27, HBA 5, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): COc1cccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1
InChIKey: DCVFEYXHYOXRRO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.43, ALogP 2.96, HBA 6, HBD 1, PSA 85.36, QED 0.77
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)sc2c1CCCC2
InChIKey: MUQJXKOMDAZRPE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.6, ALogP 4.49, HBA 6, HBD 1, PSA 92.78, QED 0.52
Compound (SMILES): Cc1cccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: BIEBYLJZXQGHFD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 313.31, ALogP 2.57, HBA 5, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1
InChIKey: ISMBHJPYMAQLNS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated with enzyme for 15 mins followed by substrate addition in presence of NAD+ and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 314.39, ALogP 4.76, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): Cc1cccc(-n2ncc3c(NCCCO)ncnc32)c1
InChIKey: ZNKLKKNFEZGRIL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 283.34, ALogP 1.92, HBA 6, HBD 2, PSA 75.86, QED 0.7
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc2c(ccn2Cc2ccccc2)c1
InChIKey: PWAJOQMAZBVOOC-DHZHZOJOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.31, ALogP 3.94, HBA 3, HBD 0, PSA 48.07, QED 0.54
Compound (SMILES): C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@@H]2OC(=O)CCC1CCCC1
InChIKey: UOACKFBJUYNSLK-AMWBNRJOSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.57, ALogP 6.13, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): O=C1NC(=S)NC(=O)C1C/C=C/c1ccccc1
InChIKey: KMYMEJWHTJDINQ-QPJJXVBHSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 260.32, ALogP 1.24, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)s1
InChIKey: UKRYSXLSWSVBHE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.8, ALogP 4.27, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): O=C1C(=O)N(C/C=C/c2ccccc2)c2ccccc21
InChIKey: OJMNUQNZECRSCJ-RMKNXTFCSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 1923 nM (pChEMBL 5.71999979019165)
Descriptors: MW 263.3, ALogP 2.93, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccc(F)cc1
InChIKey: MCBLHLZVHPDMOV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.42, ALogP 5.14, HBA 5, HBD 0, PSA 56.26, QED 0.35
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)cc1
InChIKey: YJZHQIMBLUPUCS-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.57, ALogP 5.19, HBA 4, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): COCCN1C(=O)c2ccccc2C(C(=O)NCCN(C)C)C1c1ccc(F)cc1
InChIKey: AQSGOOFHJWXOPI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.49, ALogP 2.43, HBA 4, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)NC2CCC(C)CC2)CC1
InChIKey: AFKFUBALTAKYJD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.49, ALogP 2.13, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: NJKXCECKMAPPHS-ZRDIBKRKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.46, ALogP 4.52, HBA 6, HBD 0, PSA 53.35, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(C(c3ccccc3)c3nnnn3C(C)(C)C)CC2)c1C
InChIKey: FBIJPBLKGNNQOP-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 404.56, ALogP 3.96, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccco1
InChIKey: YOQPDXMPNGKUIA-HUKVCQRGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.27, ALogP 3.29, HBA 4, HBD 0, PSA 51.8, QED 0.63
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)n1
InChIKey: UVMVZXKOSAMHAM-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 26020 nM (pChEMBL 4.579999923706055)
Descriptors: MW 350.31, ALogP 4.39, HBA 3, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): COc1cccc(COc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: DHHZLWYEZDBACT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.32, ALogP 3.69, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): CCCn1c(O)nnc1SCc1cc(=O)oc2ccc3ccccc3c12
InChIKey: BBFYSXCUUYHOGJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 3.95, HBA 7, HBD 1, PSA 81.15, QED 0.33
Compound (SMILES): Cc1ccnc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: RHYNLNMKHHGIKE-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 302.38, ALogP 4.24, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1ccc(Cn2c(=N)c(C(=O)NCC3CCCO3)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: BRLHDBQJAXKNDL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 443.51, ALogP 2.39, HBA 7, HBD 2, PSA 101.48, QED 0.46
Compound (SMILES): Cn1cc[n+](CC(=O)c2ccc(Br)cc2)c1.[Br-]
InChIKey: RFOMYYTXNBIGIO-UHFFFAOYSA-M
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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 280.15, ALogP 1.96, HBA 2, HBD 0, PSA 25.88, QED 0.62
Compound (SMILES): Cc1cc(C)c2c(N)c3cccc(C)c3nc2n1
InChIKey: WRUVTYDQVPMYDZ-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 237.31, ALogP 3.29, HBA 3, HBD 1, PSA 51.8, QED 0.61
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MLUWJMLTSCGIBS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.94, ALogP 2.83, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): N#CCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21
InChIKey: KZPNYJNSJYECEA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.59, ALogP 2.58, HBA 7, HBD 0, PSA 99.3, QED 0.49
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1Cc1ccco1
InChIKey: AKKYFGCIFZHOSB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 481.53, ALogP 3.96, HBA 9, HBD 0, PSA 103.12, QED 0.41
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3n2C)cc(OC)c1O
InChIKey: GSKKCIIGPUKZSB-MDWZMJQESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 3.36, HBA 6, HBD 1, PSA 80.3, QED 0.74
Compound (SMILES): C[C@@H](C(=O)NCc1ccccn1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: AHRCPCLEXQYEJS-PFCXFHTISA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.57, ALogP 5.03, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc2c(c1)OCO2
InChIKey: USEPKQSVPFFLDU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.89, ALogP 4.49, HBA 7, HBD 0, PSA 66.24, QED 0.32
Compound (SMILES): O=C(O)CSc1nnnn1-c1ccccc1
InChIKey: NEXGECQFZDQGBC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 236.26, ALogP 0.84, HBA 6, HBD 1, PSA 80.9, QED 0.79
Compound (SMILES): COC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1
InChIKey: JLYXNYAVQUKLPI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.39, ALogP 2.15, HBA 7, HBD 0, PSA 82.14, QED 0.58
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCCn2c(=S)[nH]c3ccsc3c2=O)CC1
InChIKey: CRKJDLLXWXMZRF-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12332.05 nM (pChEMBL 4.908999919891357)
Descriptors: MW 410.52, ALogP 2.2, HBA 7, HBD 1, PSA 87.64, QED 0.76
Compound (SMILES): COc1ccc(OC)c(NC(=O)COC(=O)CSc2ccc(Cl)cc2)c1
InChIKey: NFCDYVXOJBXQAK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.86, ALogP 3.63, HBA 6, HBD 1, PSA 73.86, QED 0.54
Compound (SMILES): CCOc1ccccc1N1CC(c2nc3ccccc3n2CCOc2ccccc2OC)CC1=O
InChIKey: SRDXAMVSTSOCKB-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 471.56, ALogP 5.04, HBA 6, HBD 0, PSA 65.82, QED 0.34
Compound (SMILES): O=C(O)c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1
InChIKey: DPWVEWPRPGBVQR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.51, ALogP 4.82, HBA 6, HBD 1, PSA 63.08, QED 0.6
Compound (SMILES): COC(=O)c1ccc(-c2ccco2)n1Cc1nc(-c2ccc(OC)c(OC)c2)oc1C
InChIKey: GHVIGEAJYSABAS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.44, ALogP 4.56, HBA 8, HBD 0, PSA 88.86, QED 0.4
Compound (SMILES): CCCCCCc1cc2cc(-c3cn4c(n3)sc3cc(OC)ccc34)c(=O)oc2cc1O
InChIKey: KUBYSIYOOYVPPQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 448.54, ALogP 6.16, HBA 7, HBD 1, PSA 76.97, QED 0.24
Compound (SMILES): O=C1/C(=C/c2ccco2)N=C(N2CCCCC2)N1c1ccccc1
InChIKey: GRLYKBJZLOUOSE-VKAVYKQESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.38, ALogP 3.51, HBA 4, HBD 0, PSA 49.05, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1
InChIKey: IKPKJVPZHOQALC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 490.63, ALogP 3.87, HBA 7, HBD 2, PSA 108.47, QED 0.55
Compound (SMILES): Cc1oc(-c2ccccc2)nc1Cn1cccc1C1=NC(c2ccccc2)CO1
InChIKey: KBSCTGNEANFMTI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.45, ALogP 5.02, HBA 5, HBD 0, PSA 52.55, QED 0.49
Compound (SMILES): Cc1cccc(CC2CC(=O)N(C3CCCCC3)C2=O)c1
InChIKey: YSETTXKTZRIJTR-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 285.39, ALogP 3.25, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccco1
InChIKey: NVBRSRGACVJXGB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.4, ALogP 3.44, HBA 7, HBD 2, PSA 110.3, QED 0.41
Compound (SMILES): CCCC(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12
InChIKey: ZNZNMOOJUMIKCL-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 353.85, ALogP 5.2, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1
InChIKey: KHQDGDMVFGTXLC-QGOAFFKASA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.54, ALogP 4.32, HBA 5, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)N1CCCC1
InChIKey: LLFCMZABEMLGJR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.43, ALogP 2.54, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CC12CCC3C(CC=C4CC(O)CCC43C)C1C/C(=C\c1ccccc1F)C2=O
InChIKey: GEMAOHATSXXMSE-GHRIWEEISA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 394.53, ALogP 5.71, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2nc3cccnc3s2)cc1
InChIKey: HPLPIUZUPXOANW-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.41, ALogP 3.12, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NCC(=O)OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-]
InChIKey: QEOSHHPXLHYCCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.4, ALogP 1.58, HBA 6, HBD 1, PSA 118.85, QED 0.46
Compound (SMILES): COc1cccc2cc(-c3nc4ccccc4o3)c(=O)oc12
InChIKey: YLUBWOIEELDZPM-UHFFFAOYSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 293.28, ALogP 3.61, HBA 5, HBD 0, PSA 65.47, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1N)=NCC2
InChIKey: ITIDQYYXNGYNAM-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 282.34, ALogP 2.68, HBA 4, HBD 1, PSA 56.84, QED 0.88