lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)cc1
InChIKey: WSWRRQUIVIITIH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.47, ALogP 3.81, HBA 4, HBD 2, PSA 63.25, QED 0.66
Compound (SMILES): CC1CC(C)CN(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)C1
InChIKey: DWQKJGDBLSEEBL-HWKANZROSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.38, ALogP 3.17, HBA 4, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCC23C=CC(O2)C2C(=O)N(c4ccccc4)C(=O)C23)c(C)c1
InChIKey: IPZUHYXCVPMHRF-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452.53, ALogP 2.4, HBA 5, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): CC1CCN(C(S)=Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1
InChIKey: ODYAKXADJNPCDX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.52, ALogP 3.77, HBA 4, HBD 1, PSA 50.49, QED 0.47
Compound (SMILES): O=c1cc(Nc2ccc3c(c2)OCO3)[nH]c(=O)n1-c1ccc(Br)cc1
InChIKey: VWIKUMHZTRGMSR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 21893 nM (pChEMBL 4.659999847412109)
Descriptors: MW 402.2, ALogP 2.76, HBA 6, HBD 2, PSA 85.35, QED 0.7
Compound (SMILES): Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]n2)cc1C
InChIKey: HEAATTRSDRGCPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.52, ALogP 2.67, HBA 6, HBD 3, PSA 124.62, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCO2
InChIKey: WGUAEYUFQLMYKF-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  4427 nM (pChEMBL 5.354000091552734)
Descriptors: MW 429.48, ALogP 3.63, HBA 5, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): CCc1ccc(C2NC(S)=NC3=C2C(=O)N(c2ccccc2OC)C(c2ccc(CC)cc2)N3)cc1
InChIKey: FYJGKFBKKHOGJI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.65, ALogP 5.3, HBA 5, HBD 3, PSA 65.96, QED 0.4
Compound (SMILES): COc1cccc(CNc2ccc3[nH]c(O)nc3c2)c1OCc1ccccc1Cl
InChIKey: MYKBGMNNPCPVTR-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.87, ALogP 5.12, HBA 5, HBD 3, PSA 79.4, QED 0.39
Compound (SMILES): Cc1nn(-c2nnc(NCc3ccccc3)nn2)c(C)c1Br
InChIKey: JNLZCWHGFZEMCI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.22, ALogP 2.44, HBA 7, HBD 1, PSA 81.41, QED 0.77
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: DRNKTKCWLSOZSI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.37, ALogP 4.37, HBA 6, HBD 2, PSA 75.36, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Br)o1
InChIKey: BGXYLYUFBUOJQB-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 400.26, ALogP 4.97, HBA 5, HBD 1, PSA 68.02, QED 0.53
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])s1
InChIKey: TXGRISIEDLFKEV-SOFGYWHQSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.33, ALogP 3.62, HBA 4, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: CKRIVDIJIWXCAG-MDWZMJQESA-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 369.33, ALogP 2.16, HBA 6, HBD 2, PSA 122.01, QED 0.36
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1
InChIKey: GEVRVCBYCRVMLP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.44, ALogP 2.95, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): SC1=NC2=C(CCC/C2=C\c2ccccc2)C(c2ccccc2)N1
InChIKey: OIWFTKSWHDPJCN-SAPNQHFASA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.47, ALogP 5.14, HBA 2, HBD 2, PSA 24.39, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCCCC2)cc1
InChIKey: OXPPGXNQBIWJMN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.36, ALogP 3.97, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCOc1ccc2nc(NC(=O)C3CCN(c4cnccn4)CC3)sc2c1
InChIKey: QQBAMJPQGAJFBJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.48, ALogP 3.34, HBA 7, HBD 1, PSA 80.24, QED 0.73
Compound (SMILES): CC1CCC2C(C1)Nc1c(C(=O)O)cccc1C2(C)C
InChIKey: AXJHPUBYXHXNHC-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 = 4547 nM (pChEMBL 5.340000152587891)
Descriptors: MW 273.38, ALogP 3.89, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccc(Cl)cc32)cc1OC
InChIKey: LSBCEEKEAKFYQE-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 497.94, ALogP 2.83, HBA 8, HBD 1, PSA 104.7, QED 0.38
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1CN1CCN(C(=O)c2ccccc2)CC1
InChIKey: GVTAALHUYRYKKH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.46, ALogP 3.57, HBA 5, HBD 0, PSA 62.99, QED 0.62
Compound (SMILES): COc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: FKBRLNAVVOKALA-YBEGLDIGSA-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 391.36, ALogP 4.99, HBA 6, HBD 0, PSA 98.28, QED 0.25
Compound (SMILES): CC1OC(Nc2cccc3ccccc23)C(O)C(O)C1O
InChIKey: RENWKKKXUKFSRO-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 289.33, ALogP 1.08, HBA 5, HBD 4, PSA 81.95, QED 0.66
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccc4c(c2)OCO4)N3)C1
InChIKey: FIQIMEVUXZWGKB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.41, ALogP 2.32, HBA 6, HBD 2, PSA 62.83, QED 0.83
Compound (SMILES): CCCc1cc2c(=O)c(-c3ccccn3)c(C)oc2cc1O
InChIKey: FJAZHJWLZLBNNC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 3.82, HBA 4, HBD 1, PSA 63.33, QED 0.8
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2nc(C3CC3)nc3c2nnn3Cc2ccccc2Cl)cc1
InChIKey: OWCNMPULVFDBBD-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 483.99, ALogP 3.79, HBA 8, HBD 1, PSA 105.9, QED 0.43
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)cc1
InChIKey: SHGRGHLQVGBEBP-XDJHFCHBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.42, ALogP 5.07, HBA 4, HBD 0, PSA 72.68, QED 0.34
Compound (SMILES): CCCCCCCCCCOC(=O)NC1CCS(=O)(=O)C1
InChIKey: DRWUDXYRAPUUFX-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 319.47, ALogP 3.04, HBA 4, HBD 1, PSA 72.47, QED 0.63
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: KEURXGXXXHDSIW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8129 nM (pChEMBL 5.090000152587891)
Descriptors: MW 484.53, ALogP 3.43, HBA 8, HBD 4, PSA 150.42, QED 0.29
Compound (SMILES): CCCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: MJAKPWFYNVBIMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 2.29, HBA 6, HBD 1, PSA 75.92, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)CSC(C)(C)C4)cc1
InChIKey: YNHYAMZHXCQELF-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 430.62, ALogP 4.88, HBA 7, HBD 2, PSA 80.9, QED 0.45
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)C1
InChIKey: XWGPSZXPTCQYHK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.53, ALogP 3.13, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): Cc1ccc2c3c(cccc13)-c1ccccc1C2=O
InChIKey: XYHDOOKVEKKVFS-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 244.29, ALogP 4.36, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): CC(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: HNXVNLIYTRBZOT-BMHONFFRSA-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 364.45, ALogP 2.92, HBA 4, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: SCRUHEWNSQQOJS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.88, ALogP 4.74, HBA 4, HBD 2, PSA 67.16, QED 0.64
Compound (SMILES): Clc1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIKey: AAXJMUFDZSTZSG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.82, ALogP 4.02, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): CCOC(=O)C(=Cc1ccc(-n2ccnc2)cc1)C(=O)OCC
InChIKey: COWHYAVISGJLBW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.34, ALogP 2.38, HBA 6, HBD 0, PSA 70.42, QED 0.35
Compound (SMILES): CN(C)C=O.Cc1ccc(-c2cc(-c3nnc(S)o3)c3ccccc3n2)cc1
InChIKey: SVRIIIKECQXPAF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.48
Compound (SMILES): CC1=CC=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)c3ccccc3C)N12
InChIKey: DSBTXKUPZFFXNR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.54, ALogP 3.25, HBA 4, HBD 1, PSA 82.08, QED 0.77
Compound (SMILES): CC1(C)CC2=Nc3nn(-c4ccccc4)c(O)c3C(c3ccc4c(c3)OCO4)C2=C(O)C1
InChIKey: MEOOCDYAVBRQEO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.48, ALogP 5.16, HBA 7, HBD 2, PSA 89.1, QED 0.59
Compound (SMILES): CC1CCN(C(=O)CSc2nncn2-c2ccccn2)CC1
InChIKey: IXHUSXRSQGTCQJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 317.42, ALogP 2.01, HBA 6, HBD 0, PSA 63.91, QED 0.81
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: COKARICRKNWXSI-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.29, ALogP 1.98, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CCN1CCN(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)/C(=C/c2ccccc2)S3)CC1
InChIKey: HUPYQMLQKXCLRB-BRPDVVIDSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 544.7, ALogP 4.87, HBA 5, HBD 1, PSA 55.89, QED 0.41
Compound (SMILES): Br.N=c1ccn(CC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: PBRDXTQZSCUXIL-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 288.35, ALogP 3.52, HBA 3, HBD 1, PSA 45.85, QED 0.73
Compound (SMILES): CCc1cccc(C)c1N=C(S)NCC1CCN(c2ccc(OC)cc2)C1
InChIKey: MVYVMRUQTOULGH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.56, ALogP 4.6, HBA 3, HBD 2, PSA 36.86, QED 0.43
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1Cc1ccco1
InChIKey: SJMRASAWQHHYQG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.43, ALogP 4.36, HBA 8, HBD 0, PSA 87.2, QED 0.35
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)sc2c1CCCCC2
InChIKey: QOKXCAGORAZEFG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.52, ALogP 3.45, HBA 8, HBD 2, PSA 134.59, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(c2cc(NCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIKey: VBSAWBHQPLRZNO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.48, ALogP 3.2, HBA 8, HBD 2, PSA 125.21, QED 0.44
Compound (SMILES): N#Cc1c(N)n(CCNC(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc12
InChIKey: AGXDXCWTJSXTLG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.83, ALogP 3.12, HBA 6, HBD 2, PSA 109.62, QED 0.56
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)c2cc(C)n(CCc3ccccc3)c2C)n1
InChIKey: UBQAOWYMFYCIIJ-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 403.55, ALogP 5.21, HBA 5, HBD 0, PSA 58.68, QED 0.4
Compound (SMILES): Cc1cc(C(=O)OCn2nnc3ccccc3c2=O)c(C)n1-c1ccccc1
InChIKey: JBYVOOOSRVVILU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.4, ALogP 3.01, HBA 7, HBD 0, PSA 79.01, QED 0.51
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Br)c1ccco1
InChIKey: QQDPLSYIFRYTSH-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 325.19, ALogP 3.17, HBA 3, HBD 2, PSA 54.27, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: YLMBEIMYNBIRPW-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 471.62, ALogP 2.91, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): CCC(c1nnc(SCc2nc3ccccc3s2)n1Cc1ccccc1)N(C)C
InChIKey: JZZHCEZHFTYGOK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.61, ALogP 5.24, HBA 7, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
InChIKey: ZZTDSCSXJXTROK-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 353.29, ALogP 2.14, HBA 6, HBD 2, PSA 127.64, QED 0.38
Compound (SMILES): COc1ccc(OCCCn2cc(/C=C3/C(=N)N4C=C(C)SC4=NC3=O)c3ccccc32)cc1
InChIKey: KPOPPEJIAXLDJD-NEAWXCLQSA-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 472.57, ALogP 5.29, HBA 6, HBD 1, PSA 79.91, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1OC
InChIKey: CCNCWUDUWLWPSO-XBXARRHUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.42, ALogP 2.84, HBA 7, HBD 3, PSA 122.96, QED 0.22
Compound (SMILES): CC(=O)c1ccc(/C=C/c2nc3ccccc3n2C)o1
InChIKey: AUNNRIKJKOIERR-CSKARUKUSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 266.3, ALogP 3.54, HBA 4, HBD 0, PSA 48.03, QED 0.68
Compound (SMILES): CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4ccc(Cl)cc4)[C@@H]3C1CC2
InChIKey: VQFVQSKBUXDLQC-OTQHQDGKSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.86, ALogP 3.23, HBA 5, HBD 1, PSA 100.63, QED 0.81
Compound (SMILES): CSc1nc(O)c2c(n1)N=C1CCCC(O)=C1C2c1cccs1
InChIKey: HWHDKKWQNIKUFU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.45, ALogP 4.18, HBA 7, HBD 2, PSA 78.6, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccco3)c(C)o2)cc1OC
InChIKey: GORJDXMSMOJVJE-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 418.47, ALogP 2.83, HBA 7, HBD 1, PSA 109.79, QED 0.53
Compound (SMILES): Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1C.[Cl-]
InChIKey: MGMPGBFRHGFNFB-UHFFFAOYSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.36, ALogP 4.15, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): CCSc1sccc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CCC2
InChIKey: YSYHHDIBHHSZOH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 408.55, ALogP 4.56, HBA 7, HBD 1, PSA 83.01, QED 0.75
Compound (SMILES): CCN(CC)c1ccc(C2Nc3cccc4cccc(c34)N2)c(O)c1
InChIKey: RPXUXCFXWGEKGU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.44, ALogP 4.93, HBA 4, HBD 3, PSA 47.53, QED 0.63
Compound (SMILES): CCc1nnc(NC(=O)CN2CCN(c3nc(-c4ccccc4)cs3)CC2)s1
InChIKey: YPCCHYCMMPOISV-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 414.56, ALogP 2.98, HBA 8, HBD 1, PSA 74.25, QED 0.67
Compound (SMILES): O=C(COc1ccc(Cl)cc1[N+](=O)[O-])NC1CCCCC1
InChIKey: VGLZUUWFHXIYSW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.75, ALogP 3.08, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): CC(C)CCOc1cccc(OCC(=O)Nc2ccncc2)c1
InChIKey: DSDCOHBWUUJUSR-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4844 nM (pChEMBL 5.320000171661377)
Descriptors: MW 314.39, ALogP 3.52, HBA 4, HBD 1, PSA 60.45, QED 0.81
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(-c3ccccc3)nn2c1O
InChIKey: MDQIMUXOLCEQCN-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 387.44, ALogP 4.18, HBA 6, HBD 1, PSA 76.72, QED 0.52
Compound (SMILES): Fc1ccc(Cn2ccc(-c3cnc(-c4ccccc4)s3)n2)cc1
InChIKey: ZORHVSCAWODFPX-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 335.41, ALogP 4.86, HBA 4, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1
InChIKey: FFNMJQUQMUHELR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.5, ALogP 3.61, HBA 7, HBD 2, PSA 106.34, QED 0.5
Compound (SMILES): CC1CCN(C(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)CC1
InChIKey: ZHOANRPYZUJVBI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  3112.13 nM (pChEMBL 5.506999969482422)
Descriptors: MW 435.48, ALogP 2.2, HBA 7, HBD 0, PSA 82.77, QED 0.63
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)C1CCS(=O)(=O)C1
InChIKey: JNJYCOLZGWHBNO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 440.54, ALogP 1.56, HBA 7, HBD 1, PSA 109.85, QED 0.67
Compound (SMILES): O=C(O)c1[nH]c2ccc(Br)cc2c1CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIKey: WKVDLDOIUFPAJT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 458.22, ALogP 3.38, HBA 5, HBD 2, PSA 133.61, QED 0.34
Compound (SMILES): CN1C(=O)NC(c2ccccc2[N+](=O)[O-])C2=C1CCCC2=O
InChIKey: RMXWBTFGOFPWHN-UHFFFAOYSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS fluorescence polarization-based dose response confirmatory screen for the Siah-1 primary assay utilizing an alternative fluorophore, fluorescein-labeled plectin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 = 5406 nM (pChEMBL 5.269999980926514)
Descriptors: MW 301.3, ALogP 2.3, HBA 4, HBD 1, PSA 92.55, QED 0.67
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2c(C)c1Cc1ccc(F)cc1Cl
InChIKey: QYCSICQLPYKKBJ-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 = 42916 nM (pChEMBL 4.369999885559082)
Descriptors: MW 466.9, ALogP 4.39, HBA 6, HBD 1, PSA 77.75, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccco2)Cc2nnnn2C2CCCC2)cc1
InChIKey: JVLGQDDHLXXDIU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.54, ALogP 4.88, HBA 6, HBD 0, PSA 59.98, QED 0.57
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cnn(-c3ccccc3)c2)C1=O
InChIKey: UISFLEPIOGYTGN-GZTJUZNOSA-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 372.38, ALogP 2.85, HBA 5, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(F)c(Cl)c2)N1Cc1ccco1
InChIKey: BYCCRRYFVLGIEA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.78, ALogP 4.84, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(C)n1Cc1ccc2c(c1)OCO2
InChIKey: HRJKNBRTNNTRFW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.54, ALogP 3.97, HBA 9, HBD 1, PSA 97.19, QED 0.24
Compound (SMILES): CCN(CC)C(=O)CSc1nc(N)c2c3c(sc2n1)CC(C)CC3
InChIKey: RKJUJGZLUDCPCA-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 364.54, ALogP 3.36, HBA 6, HBD 1, PSA 72.11, QED 0.65
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: PZFCBPRXZOFTPN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.56, ALogP 2.27, HBA 9, HBD 0, PSA 103.62, QED 0.36
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S
InChIKey: BAYIKGKTRILIHC-GZTJUZNOSA-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 476.96, ALogP 4.03, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCN=C(S)NN=C1c2ccccc2-c2ccccc21
InChIKey: MDZZWZVMJUEZSE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 281.38, ALogP 3.31, HBA 2, HBD 2, PSA 36.75, QED 0.32
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cc(OC)ccc3OC)ccc2N2CCCCC2)cc1
InChIKey: QQWGZCDMOFUAQE-FRKPEAEDSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 551.67, ALogP 5.16, HBA 7, HBD 2, PSA 106.2, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(O)c(OCC)c1
InChIKey: MBMWWIDEFTXBEE-UYRXBGFRSA-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 423.47, ALogP 4.07, HBA 6, HBD 1, PSA 85.3, QED 0.53
Compound (SMILES): COc1cccc(CNc2ccc(Br)cn2)c1O
InChIKey: MBFLQGFNMKURDL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.16, ALogP 3.17, HBA 4, HBD 2, PSA 54.38, QED 0.91
Compound (SMILES): Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(F)cc2)s1
InChIKey: SRPOXSMTEGAKDP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.38, ALogP 3.36, HBA 7, HBD 1, PSA 96.53, QED 0.69
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccco3)cc2nn1CCOC
InChIKey: JXOIQXOMHOCFAO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.38, ALogP 2.6, HBA 6, HBD 1, PSA 78.52, QED 0.68
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccc(C)cc3)cc2nn1CC
InChIKey: PAASXUPVYHDADL-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.42, ALogP 3.69, HBA 4, HBD 1, PSA 56.15, QED 0.75