lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)C(CCSC)NC(=O)c1ccccc1Cl)oc1ccccc12
InChIKey: DDDZREKVVUYYAB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 541.03, ALogP 5.28, HBA 7, HBD 2, PSA 106.87, QED 0.26
Compound (SMILES): CCCSc1nnc(C)c(/C=C/Nc2ccc(F)cc2)n1
InChIKey: AKEBCIZZGFGLMC-CMDGGOBGSA-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 304.39, ALogP 3.9, HBA 5, HBD 1, PSA 50.7, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(Cc3cc4c(cc3O)CCC4)CC2)cc1
InChIKey: DQCQUKZQVRZXPQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.45, ALogP 3.21, HBA 4, HBD 1, PSA 35.94, QED 0.93
Compound (SMILES): CN1C(=O)CSc2ccc(NC(=O)N3CCN(c4ccccn4)CC3)cc21
InChIKey: QKSJEFDBYRNZMX-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 383.48, ALogP 2.5, HBA 5, HBD 1, PSA 68.78, QED 0.86
Compound (SMILES): CCc1cc(=O)oc2c(C)c(O)c(CN(C)C)cc12
InChIKey: RARZFUFPUFBUEE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.32, ALogP 2.43, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccc(Cl)cc2Cl)o1
InChIKey: JDZKHMFWSIVDHP-AWEZNQCLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.36, ALogP 5.74, HBA 6, HBD 0, PSA 68.46, QED 0.58
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1.Cl
InChIKey: KCBOUHQOBPIIQM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 548.73, ALogP 4.95, HBA 6, HBD 0, PSA 73.82, QED 0.31
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: BFNOZDAIYYYRGE-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 26990 nM (pChEMBL 4.570000171661377)
Descriptors: MW 482.37, ALogP 5.65, HBA 5, HBD 4, PSA 102.75, QED 0.26
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C/[N+](=O)[O-])c1
InChIKey: CYNCWVWKWZDOOE-SOFGYWHQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.23, ALogP 2.42, HBA 4, HBD 1, PSA 85.37, QED 0.67
Compound (SMILES): Cc1nc2ccc3nc(NC(=O)C4COc5ccccc5O4)sc3c2s1
InChIKey: JWOVQAXAQISGEQ-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 383.45, ALogP 3.99, HBA 7, HBD 1, PSA 73.34, QED 0.57
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1
InChIKey: UUAUWASBALYUFD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.41, ALogP 3.62, HBA 6, HBD 1, PSA 67.77, QED 0.56
Compound (SMILES): COc1ccc(-n2c(COc3cccc4ccccc34)nnc2SCC(=O)NCc2ccco2)cc1
InChIKey: DDOQJGWQUBNRFI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 500.58, ALogP 5.01, HBA 8, HBD 1, PSA 91.41, QED 0.27
Compound (SMILES): CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)CC1
InChIKey: JJZKDKYUXKPIGW-KAMYIIQDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.38, ALogP 1.02, HBA 7, HBD 1, PSA 109.16, QED 0.46
Compound (SMILES): Cc1cc(C)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1C
InChIKey: QPOXZNROHDZDPC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 317.3, ALogP 3.15, HBA 6, HBD 0, PSA 99.65, QED 0.36
Compound (SMILES): COc1ccccc1C1CC(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)=NN1S(C)(=O)=O
InChIKey: HMQDJIYNQXROAK-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 508, ALogP 5.38, HBA 6, HBD 1, PSA 92.09, QED 0.39
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccc4ncsc4c3)c2C(N)=O)C(C)(C)N1
InChIKey: KJEBJPRPPXAEJW-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10124 nM (pChEMBL 5)
Descriptors: MW 414.56, ALogP 3.87, HBA 6, HBD 3, PSA 97.11, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)c3ccccc23)c(C)c1
InChIKey: UNYNIYOFKWPUAO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 537.6, ALogP 5.5, HBA 7, HBD 0, PSA 106.53, QED 0.21
Compound (SMILES): CN(C(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1)c1ccccc1
InChIKey: POPMMLJGRKTSRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.28, ALogP 5.85, HBA 2, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCOc1cccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)c1
InChIKey: VJDKUAUBHQAHBC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 393.44, ALogP 3.63, HBA 7, HBD 1, PSA 74.61, QED 0.69
Compound (SMILES): CCc1ccc(N/C(SCc2cccc(F)c2)=C(/C#N)C(=O)NCc2ccco2)cc1
InChIKey: YAQGJMXVHVUBCI-ZNTNEXAZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.52, ALogP 5.38, HBA 5, HBD 2, PSA 78.06, QED 0.35
Compound (SMILES): CCOc1ccccc1NC(=O)CC1Nc2cc(C)c(C)cc2NC1=O
InChIKey: WHOPFZNAAPQNSZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.42, ALogP 3.46, HBA 4, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)CC1
InChIKey: DENJRKKPNKSZDF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 430.51, ALogP 3.79, HBA 6, HBD 1, PSA 76.46, QED 0.68
Compound (SMILES): COc1cc(=O)n(C)c2cc(N(C)C)ccc12
InChIKey: QDMMJNKNTHFMOY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 232.28, ALogP 1.61, HBA 4, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): CCOC(=O)NC(=O)CSc1nc(C)cc(C)c1C#N
InChIKey: UWKDYAQABYPMTM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.35, ALogP 1.93, HBA 6, HBD 1, PSA 92.08, QED 0.85
Compound (SMILES): O=C1/C(=C\Nc2ccc(Cl)cc2)CCN1c1ncccn1
InChIKey: IKAZGXGHKFOFAH-KHPPLWFESA-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 300.75, ALogP 2.86, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(O)cc1
InChIKey: HRDUFPJAENQUSW-YBFXNURJSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.41, ALogP 3.05, HBA 6, HBD 2, PSA 104.78, QED 0.51
Compound (SMILES): CCCCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)c(Cl)cc12
InChIKey: DQOOFGIVVHXCLK-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 365.86, ALogP 4.04, HBA 4, HBD 0, PSA 59.75, QED 0.66
Compound (SMILES): O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: NVSLUHWWAYMXSZ-PJEZACDQSA-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 410.43, ALogP 3.68, HBA 5, HBD 0, PSA 70.83, QED 0.49
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1
InChIKey: NAHKLQZJCIXEQS-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  29933 nM (pChEMBL 4.52400016784668)
Descriptors: MW 384.39, ALogP 3.94, HBA 4, HBD 1, PSA 83.55, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCCCC3C)no2)c1
InChIKey: MBDOKCWXHOFUAZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 3.36, HBA 4, HBD 0, PSA 55.57, QED 0.87
Compound (SMILES): CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIKey: APTPKWBRUGHNJB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.51, ALogP 2.57, HBA 7, HBD 1, PSA 76.04, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc1
InChIKey: DXYXVWWGEXIRHM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.46, ALogP 2.05, HBA 7, HBD 3, PSA 124.16, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)c3cc4c(cc3n2)OCO4)cc1
InChIKey: XAESXNPBEDJXJH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.34, ALogP 2.93, HBA 6, HBD 1, PSA 82.57, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1
InChIKey: SGANGEJIAMYACI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.38, ALogP 3.95, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: WTTJSZMHLRCCHR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 520.76, ALogP 4.84, HBA 4, HBD 2, PSA 64.68, QED 0.44
Compound (SMILES): CCOc1ccccc1C1C(C#N)=C(N)SC(N)=C1C#N
InChIKey: ARRCGXZYPJPXFN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.37, ALogP 2.3, HBA 6, HBD 2, PSA 108.85, QED 0.89
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)c1OC
InChIKey: FMUCKTKSQJMXCV-RAXLEYEMSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.46, ALogP 2.15, HBA 7, HBD 0, PSA 51.24, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: AFWFDCXCYPHSSV-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 13760 nM (pChEMBL 4.860000133514404)
Descriptors: MW 352.42, ALogP 3.25, HBA 3, HBD 2, PSA 89.26, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)ccc1O
InChIKey: HTGHAZURZOWRMI-ACCUITESSA-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 419.43, ALogP 4.39, HBA 6, HBD 2, PSA 94.09, QED 0.42
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)cc1
InChIKey: LPPIPTVBIIJKEU-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  2552 nM (pChEMBL 5.5929999351501465)
Descriptors: MW 399.44, ALogP 3.36, HBA 6, HBD 1, PSA 83.09, QED 0.69
Compound (SMILES): COc1cc(OC)c(C2=NOC(C(=O)N3CCCc4ccccc43)C2)cc1Cl
InChIKey: GCAASCUGFSAQQA-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 400.86, ALogP 3.83, HBA 5, HBD 0, PSA 60.36, QED 0.78
Compound (SMILES): CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccccc5C)c4)cc3n2)s1
InChIKey: NHCDWPMFWCLWOL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 510.55, ALogP 5.84, HBA 7, HBD 1, PSA 77.11, QED 0.31
Compound (SMILES): CCCc1n[nH]c2c1C(c1cccc(OC)c1)C(C#N)=C(N)O2
InChIKey: RHTSRTGEUXBWNH-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 310.36, ALogP 2.59, HBA 5, HBD 2, PSA 96.95, QED 0.9
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccccc3)c2c1
InChIKey: GEBDBXYYQHUKAU-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): CC(/C=C1\N=C(SCc2ccccc2Cl)SC1=O)=C\c1ccccc1
InChIKey: NVWXUGMSOZSZRF-UJUKKVGJSA-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 385.94, ALogP 6.19, HBA 4, HBD 0, PSA 29.43, QED 0.59
Compound (SMILES): O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1
InChIKey: PVYQODCQLOJHKG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.87, ALogP 5.26, HBA 3, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)C1CCC(=O)N1Cc1ccccc1Cl
InChIKey: YGEMUJHRXZSIBA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.45, ALogP 3.81, HBA 4, HBD 1, PSA 55.89, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC(C(=O)O)C(C)C)c(C)o2)cc1OC
InChIKey: AKCBWAIVHWCMPG-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 361.39, ALogP 3.11, HBA 5, HBD 2, PSA 98, QED 0.79
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)c1ccccc1Cl
InChIKey: UZVVNVKMPFZXHR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.76, ALogP 3.96, HBA 6, HBD 0, PSA 69.13, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Br)cc2)nc1C
InChIKey: JTUFIQNTLMJXON-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 2452 nM (pChEMBL 5.610000133514404)
Descriptors: MW 341.23, ALogP 4.13, HBA 5, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-]
InChIKey: BBMJABPZWRIPHD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.51, ALogP 4.11, HBA 6, HBD 2, PSA 96.74, QED 0.41
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cc(-c2cccs2)on1
InChIKey: WBERBCATLAGNRF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.29, ALogP 5.21, HBA 6, HBD 1, PSA 72.95, QED 0.48
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1
InChIKey: MQTLYRIPLSBFOX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.58, ALogP 5.45, HBA 6, HBD 1, PSA 87.79, QED 0.38
Compound (SMILES): Cc1cccc2nc(CSc3ccc(Cl)cc3)cn12
InChIKey: LCWVNAWOVHXFSG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 288.8, ALogP 4.59, HBA 3, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): CCn1c(=O)c2cc(C(=O)N3CCCC3)sc2c2ccccc21
InChIKey: CEJYSJUIBXGONE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.42, ALogP 3.47, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(SCc3cccnc3)nn2)c1
InChIKey: XUQGMGPHIVIFLM-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 324.37, ALogP 3.74, HBA 6, HBD 0, PSA 81.81, QED 0.4
Compound (SMILES): C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3
InChIKey: SRKGQOMPUYHFAP-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 46190 nM (pChEMBL 4.329999923706055)
Descriptors: MW 264.37, ALogP 2.8, HBA 4, HBD 1, PSA 37.79, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c(CCc3ccc(N)cc3)nc2c1.Cl
InChIKey: VHWOAXJMDPSMRG-UHFFFAOYSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 251.33, ALogP 3.24, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): CCCCN(CC)C(=O)CSc1nc2nnc(C)c-2c(N)n1-c1cccc(C)c1
InChIKey: VFFWMOXBWBCXOT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.56, ALogP 3.71, HBA 7, HBD 1, PSA 89.93, QED 0.45
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCCN(c2nnc(-n3cccc3)s2)C1
InChIKey: XWTYOUOJJVCDTM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.49, ALogP 2.97, HBA 8, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): COc1ccccc1N1C(=O)C2ON(c3ccccc3)C(c3ccc(N(C)C)cc3)C2C1=O
InChIKey: UUBLHKKQSQBZJU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 443.5, ALogP 3.81, HBA 6, HBD 0, PSA 62.32, QED 0.56
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NNc1ncc(C(F)(F)F)cc1Cl
InChIKey: HKKJZAZBBRQYEK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 395.24, ALogP 5.25, HBA 3, HBD 3, PSA 49.31, QED 0.29
Compound (SMILES): COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2ccco2)cc1
InChIKey: NBWNCWLFFNCVBF-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 433.58, ALogP 5.83, HBA 3, HBD 2, PSA 53.43, QED 0.36
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C2/CC(C)(C)CN2C)SC1=S
InChIKey: UAAVMQTUBLHHRK-AJDRMPRJSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.52, ALogP 3.78, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CC1(C(=O)NC(=S)NNC(=O)c2ccncc2)CCCCC1
InChIKey: UQPSCWHDNPZKCL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  11884 nM (pChEMBL 4.925000190734863)
Descriptors: MW 320.42, ALogP 1.69, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: YDAUPXMZSDTYOR-UNOMPAQXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 10493 nM (pChEMBL 4.980000019073486)
Descriptors: MW 570.48, ALogP 3.48, HBA 7, HBD 1, PSA 113.09, QED 0.51
Compound (SMILES): COc1ccc(Cn2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)cc1
InChIKey: SDYFZLBGKNQASX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.53, ALogP 3.52, HBA 8, HBD 1, PSA 86.36, QED 0.33
Compound (SMILES): CCCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: GROCSHUQOZDEOU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.44, ALogP 5, HBA 6, HBD 1, PSA 77, QED 0.47
Compound (SMILES): CN(C)/C=C/c1oc2ccc(O)cc2c1[N+](=O)[O-]
InChIKey: XEULJPQFOBUHGA-AATRIKPKSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  14010 nM (pChEMBL 4.854000091552734)
Descriptors: MW 248.24, ALogP 2.58, HBA 5, HBD 1, PSA 79.75, QED 0.67
Compound (SMILES): COc1ccc(Oc2nc(-c3ccccn3)ncc2OC)cc1
InChIKey: IBNUINLZXVLPRC-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.33, ALogP 3.35, HBA 6, HBD 0, PSA 66.36, QED 0.72
Compound (SMILES): Cc1ccccc1NC1=NN=C(c2ccccc2F)CS1
InChIKey: SVSVLBHIFZWSRG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.37, ALogP 4.05, HBA 4, HBD 1, PSA 36.75, QED 0.91
Compound (SMILES): O=C1CC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIKey: DMTGWMBPXZPIDN-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.94, ALogP 5.5, HBA 4, HBD 1, PSA 61.77, QED 0.33
Compound (SMILES): CC(C)Nc1cc(C(C)(C)C)nc2c(-c3ccccc3)cnn12
InChIKey: VVWAADQFLLQRFH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 13613 nM (pChEMBL 4.869999885559082)
Descriptors: MW 308.43, ALogP 4.51, HBA 4, HBD 1, PSA 42.22, QED 0.77
Compound (SMILES): Fc1cccc2sc(Nc3nnc(-c4ccco4)o3)nc12
InChIKey: GAMMRBPIJMZJKC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.29, ALogP 3.82, HBA 7, HBD 1, PSA 76.98, QED 0.62
Compound (SMILES): CC1CC2(CC(C)(C(=O)CSc3n[nH]c(-c4ccccc4Cl)n3)OC2=O)C(=O)O1
InChIKey: FTZRUURQZZDBSC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.89, ALogP 2.81, HBA 8, HBD 1, PSA 111.24, QED 0.43
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1
InChIKey: BFJXGNDCJKJBPA-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  53750 nM (pChEMBL 4.269999980926514)
Descriptors: MW 438.35, ALogP 3.42, HBA 8, HBD 4, PSA 184.94, QED 0.26
Compound (SMILES): Cc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1
InChIKey: OUTLVGYJXCIIQR-SFQUDFHCSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.63, ALogP 4.66, HBA 7, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): Cn1sc(NC(=O)c2ccccc2Cl)nc1=O
InChIKey: NQGOLXWPOMFDOL-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 269.71, ALogP 1.75, HBA 5, HBD 1, PSA 63.99, QED 0.9
Compound (SMILES): O=C(c1ccc(-c2ccccc2)c(F)c1)C1CCCN(C(=O)c2cncs2)C1
InChIKey: SUFTVDXXKXZFRY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7607 nM (pChEMBL 5.119999885559082)
Descriptors: MW 394.47, ALogP 4.68, HBA 4, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): Cc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1
InChIKey: JXNBTQUNJALWNT-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 315.38, ALogP 3.74, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CCN(CC)CCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O
InChIKey: DNWLYPPWSOZMQS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.62, ALogP 3.95, HBA 8, HBD 1, PSA 80.37, QED 0.28
Compound (SMILES): COc1ccc(NS(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)cc1
InChIKey: UDQSJMIGSAKCQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.47, ALogP 3.81, HBA 5, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCCCCC1
InChIKey: WLUMHQSQNVSEBQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.25, ALogP 4.27, HBA 5, HBD 0, PSA 62.29, QED 0.8
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc3nc(C)c(C)nc3c2)cc1
InChIKey: LGJIMFVXZRFJPT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.44, ALogP 4.28, HBA 4, HBD 2, PSA 59.4, QED 0.42
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1
InChIKey: ISGMIHLSQOEQFW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.53, ALogP 4.44, HBA 7, HBD 1, PSA 79.96, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: NWQIEGJKQLJRSK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 1.92, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CCOC(=O)C(C)Sc1nc(-c2cccs2)ccc1C#N
InChIKey: XDPNYRKNALIZHU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.42, ALogP 3.73, HBA 6, HBD 0, PSA 62.98, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cccnc1
InChIKey: ZETGWKCJXLTOQB-AATRIKPKSA-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 214.22, ALogP 2.33, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): Cc1ccc(-n2nnnc2-c2cnc(N3CCCC3)nc2C(F)(F)F)cc1
InChIKey: DDJYSCVHFLDBQH-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 375.36, ALogP 3.05, HBA 7, HBD 0, PSA 72.62, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cccc(F)c1
InChIKey: UGRZMQQFHKXTLU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 255.29, ALogP 3.57, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COC(=O)CSc1nc2cc(C)ccc2cc1C#N
InChIKey: JDQNOEQHJFRTMF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.33, ALogP 2.68, HBA 5, HBD 0, PSA 62.98, QED 0.63