lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(C(=O)O)ccc1Nc1ccccc1
InChIKey: SOSRJZNYVRVFOH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.25, ALogP 2.71, HBA 3, HBD 3, PSA 75.35, QED 0.71
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2cc(C)c(Br)c(C)c2)CC1
InChIKey: BUWOAUWEDIHFMO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.3, ALogP 3.25, HBA 4, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): COC(=O)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIKey: NJLKETVAVDGRNE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.14, ALogP 1.02, HBA 6, HBD 2, PSA 107.72, QED 0.61
Compound (SMILES): Cc1ccc(N/C=C(/C(=O)c2cccs2)C(=O)C(F)(F)F)cc1
InChIKey: ZWUIXYWYOXPDMQ-XFXZXTDPSA-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 339.34, ALogP 4.37, HBA 4, HBD 1, PSA 46.17, QED 0.38
Compound (SMILES): Cc1cc2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)n2c2ccccc12
InChIKey: KGDNXWDUUPVAOD-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 532.05, ALogP 3.6, HBA 8, HBD 1, PSA 105.9, QED 0.38
Compound (SMILES): Cc1csc2c(N3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: QLSJUHRQBOMTKV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.34, ALogP 4.66, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: PRJTZWLPCZGBFI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.75, ALogP 3.38, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): CCCN(CC(=O)Nc1ccccc1C)C(=O)CCl
InChIKey: IOXPLAHNJGONKH-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 282.77, ALogP 2.41, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)c1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: ZQGATDGLYABDTH-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 318.46, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): COc1ccc(-c2nnn(Cc3nc(N)nc(N4CCCCC4)n3)n2)cc1
InChIKey: FVWWBLWLYKCAJQ-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 367.42, ALogP 1.15, HBA 10, HBD 1, PSA 120.76, QED 0.71
Compound (SMILES): CN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: RMPULVLSYIHHQO-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6896 nM (pChEMBL 5.159999847412109)
Descriptors: MW 411.48, ALogP 1.5, HBA 6, HBD 1, PSA 86.79, QED 0.82
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2n[n+](CC(=O)c3ccc(Cl)cc3)c3n2CCCCC3)c1.[Br-]
InChIKey: ALBJHCHDGVYHOF-UHFFFAOYSA-M
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 453.01, ALogP 5.44, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): CCC(C)Cn1c([O-])cc2nn(-c3nc4ccccc4s3)c(=O)c-2c1C.[Na+]
InChIKey: VVRHBYGEXMILAT-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.46, ALogP 3.81, HBA 7, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): CC(C)(C)c1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: VHTFUJCCGOFUFU-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 429.96, ALogP 2.96, HBA 8, HBD 1, PSA 80.99, QED 0.64
Compound (SMILES): COc1ccc(Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1OC
InChIKey: FZKAYYNEQVRLQY-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.49, ALogP 2.19, HBA 6, HBD 1, PSA 93.75, QED 0.66
Compound (SMILES): COc1ccccc1-n1nnnc1S(=O)(=O)Cc1ccc(Cl)cc1
InChIKey: YOKQHLSKHXTHKY-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 = 17260 nM (pChEMBL 4.760000228881836)
Descriptors: MW 364.81, ALogP 2.3, HBA 7, HBD 0, PSA 86.97, QED 0.69
Compound (SMILES): O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cccc(Br)c2)n1
InChIKey: OFWJRKOYACGVQC-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.29, ALogP 1.7, HBA 6, HBD 3, PSA 113.32, QED 0.36
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1
InChIKey: ZAPZVLIJPBBDTM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 402.43, ALogP 2.25, HBA 7, HBD 1, PSA 114.63, QED 0.67
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2cccc3ccccc23)o1
InChIKey: CEPJKFDAQFVSJZ-HMMYKYKNSA-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 412.47, ALogP 5.05, HBA 4, HBD 1, PSA 62.55, QED 0.38
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: HZCJPWVLCMLMKF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.45, ALogP 2.52, HBA 6, HBD 2, PSA 101.05, QED 0.69
Compound (SMILES): Cl.Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChIKey: BYVKKIVAXSTEHI-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 254.12, ALogP 4.37, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc2c(c1)OCCCCO2
InChIKey: ODJXPHWGRAPWOE-CSKARUKUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.35, ALogP 4.13, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): O=C(CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)NC1CCS(=O)(=O)C1
InChIKey: AECLNBOONHPSJE-LICLKQGHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 511.53, ALogP 2.66, HBA 8, HBD 1, PSA 118.28, QED 0.57
Compound (SMILES): CC(=O)c1ccc(NC(S)=Nc2ccc3c[nH]nc3c2)cc1
InChIKey: HAFOSPMRGLPGGE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 310.38, ALogP 3.79, HBA 3, HBD 3, PSA 70.14, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)CNc2cccc(C)c2C)c(C)c1
InChIKey: MIUTURATZMRQLU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.39, ALogP 3.97, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): CCCSc1nsc(NC(=O)CC)n1
InChIKey: XHBGDQMFERCBGL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 231.35, ALogP 2.39, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): COC(=O)c1oc2ccc(Br)cc2c1NC(=O)c1ccccc1
InChIKey: HLAVQVUESAMUEE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.19, ALogP 4.23, HBA 4, HBD 1, PSA 68.54, QED 0.7
Compound (SMILES): CCn1c(C)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1C
InChIKey: BHGFKQBXKQVOKX-YVLHZVERSA-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 357.84, ALogP 3.87, HBA 3, HBD 1, PSA 54.34, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccco2)[nH]n1
InChIKey: JXDVUXWKNRTLSU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.55, ALogP 2.85, HBA 8, HBD 3, PSA 134.91, QED 0.23
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc3nsnc3c2)c1
InChIKey: PFYSGWHVDDCZEQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.34, ALogP 3.34, HBA 5, HBD 2, PSA 76.14, QED 0.78
Compound (SMILES): Cc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIKey: XYPQUWRVEBRFOQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.39, ALogP 3.98, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(F)cc1
InChIKey: BOYRIPHPOSSJNS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): Cc1nc2ccccc2[nH]c(=O)c1=NNc1ccccc1
InChIKey: RWIQZKLIGWLCEK-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 278.31, ALogP 2.16, HBA 4, HBD 2, PSA 70.14, QED 0.71
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2onc3c2CCCC3)c1
InChIKey: UZIUKORJHPZQMJ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.31, ALogP 2.59, HBA 5, HBD 1, PSA 81.43, QED 0.88
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)cc1
InChIKey: NNGWAGLTYLYBLK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.45, ALogP 5.04, HBA 6, HBD 1, PSA 81.16, QED 0.46
Compound (SMILES): CS(=O)(=O)O.Clc1cccc2c1Sc1ccccc1CC2N1CCNCC1
InChIKey: PIXKHLDYIGLDII-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 330.88, ALogP 3.99, HBA 3, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): COCCN1Cc2cc(O)n3c(nc4ccccc43)c2C1=N
InChIKey: SXXRMQYCLUTFPO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.33, ALogP 1.98, HBA 5, HBD 2, PSA 73.85, QED 0.77
Compound (SMILES): CCN1C(=S)SC(=O)C1=C1C=C(C)N(CCO)C(C)=C1
InChIKey: PQQFDUFBMANPCM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.44, ALogP 2.24, HBA 5, HBD 1, PSA 43.78, QED 0.64
Compound (SMILES): O=C(NNC(=S)NC1CCCCC1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: IKXDUVWMIQXHKZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.02, ALogP 3.58, HBA 4, HBD 4, PSA 99.33, QED 0.4
Compound (SMILES): Sc1ncc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: ZUHUPNVZKHINMK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.79, ALogP 4.48, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(S)n3C)cc2c1C
InChIKey: WMEAOFQKCCTHIO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.35, ALogP 2.87, HBA 4, HBD 2, PSA 46.5, QED 0.66
Compound (SMILES): N#C/C(=C\c1coc2ccccc2c1=O)C(N)=S
InChIKey: JZJRRGVCXFMYBA-VMPITWQZSA-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 256.29, ALogP 1.99, HBA 4, HBD 1, PSA 80.02, QED 0.5
Compound (SMILES): Cc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: RHVQZARBINVYHM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.38, ALogP 4.74, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): N#Cc1nc(/C=C/c2ccccc2)oc1NCCCN1CCOCC1
InChIKey: STEUWQGUWLIVGJ-BQYQJAHWSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.41, ALogP 2.85, HBA 6, HBD 1, PSA 74.32, QED 0.78
Compound (SMILES): CN=c1cccccc1S
InChIKey: AWURXEXTSBUSQH-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 151.23, ALogP 1.51, HBA 2, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): O=C(C(Cl)Cl)N1c2ccccc2OCC1c1ccccc1
InChIKey: WTYYCRKMUKXOSB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10020 nM (pChEMBL 5)
Descriptors: MW 322.19, ALogP 3.96, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc(C)c1CC
InChIKey: MNIRUSQTAOVRIE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 4.11, HBA 5, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): Br.CN1CCc2cc3c(c4c2[C@H]1[C@H](O)c1ccccc1-4)OCO3
InChIKey: JYSXPNJDFDZNNT-MCJVGQIASA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.34, ALogP 2.66, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc(OC)c1OC
InChIKey: TXEXZDJOYOQMIC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.52, ALogP 3.44, HBA 6, HBD 2, PSA 72.06, QED 0.7
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3\SC(N4CCOCC4)=NC3=O)o2)cc1
InChIKey: FMPMZUAARSQGKI-ATVHPVEESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.43, ALogP 3.56, HBA 5, HBD 0, PSA 55.04, QED 0.77
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCc4cccnc4)cc3)Oc3ccccc32)cc1
InChIKey: JPRVTRZXXWVRCZ-OGLMXYFKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 475.55, ALogP 5.29, HBA 4, HBD 1, PSA 71.53, QED 0.38
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccncc4)o3)cc2)CC1
InChIKey: ZCOZJNBTEIVXLI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 427.49, ALogP 2.8, HBA 7, HBD 1, PSA 118.29, QED 0.66
Compound (SMILES): CC(CNc1ccccc1O)C(=O)O
InChIKey: VXPKXHGFYVGAPT-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 195.22, ALogP 1.52, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): O=C1C2Sc3nc(O)sc3C(c3ccccc3)C2C(=O)N1c1ccc(Cl)cc1
InChIKey: WJWCKMBMZIMZKF-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 428.92, ALogP 4.3, HBA 6, HBD 1, PSA 70.5, QED 0.62
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2Cl)cn2ccccc12
InChIKey: PNHPFUYVUSWNHH-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 299.76, ALogP 4.44, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CSc1nc2ccccc2cc1/C=C(\C#N)c1cccc(C)c1
InChIKey: NVXIBTGVCYADNS-LDADJPATSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.43, ALogP 5.33, HBA 3, HBD 0, PSA 36.68, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)s1
InChIKey: DNUUFHXNFRPPDX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.42, ALogP 4.06, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cc1ccsc1/C=C(\C(=O)c1ccc(OC(C)C)cc1)c1nc2ccccc2o1
InChIKey: CCKUDAZHDOXCHD-XMHGGMMESA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.5, ALogP 6.41, HBA 5, HBD 0, PSA 52.33, QED 0.28
Compound (SMILES): Fc1ccc2nc(Nc3nc4cc5c(cc4s3)OCCO5)sc2c1
InChIKey: QSOMZIBTZRYYGF-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 359.41, ALogP 4.56, HBA 7, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CC(C)c1ccc2oc(-c3ccc(N)cc3)nc2c1
InChIKey: FBVSYPIUCWRDNG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 252.32, ALogP 4.2, HBA 3, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): Cc1nc(N2CCN(c3ccccc3)CC2)c2c3c(sc2n1)CCC3
InChIKey: VBSIPHIHTFVZBU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.49, ALogP 3.82, HBA 5, HBD 0, PSA 32.26, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3ccc(Cl)cc3Cl)[nH]n2)CC1
InChIKey: YRZFCIYJGPXHAI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 418.28, ALogP 5.07, HBA 5, HBD 1, PSA 87.95, QED 0.47
Compound (SMILES): Clc1cccc(Cl)c1Cn1cnc(NCc2ccco2)c2ncnc1-2
InChIKey: XJMKLSBGAITQGU-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 374.23, ALogP 4.34, HBA 6, HBD 1, PSA 68.77, QED 0.56
Compound (SMILES): Cc1ccc(N/C=C2/Sc3ccccc3NC2=O)cc1
InChIKey: XEVDFPVGFVASAK-XNTDXEJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.37, ALogP 3.99, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1
InChIKey: KLMNDDFXBRKMPP-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 401.51, ALogP 2.68, HBA 5, HBD 0, PSA 70.58, QED 0.68
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSC3=NCCS3)n2)cc1
InChIKey: JOXJSDFPTAJMQE-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 349.51, ALogP 3.89, HBA 6, HBD 1, PSA 54.35, QED 0.91
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3cccc(OC)c3)n2)cc1
InChIKey: HZZGBUKOGHGEBN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.42, ALogP 4.67, HBA 6, HBD 1, PSA 86.48, QED 0.51
Compound (SMILES): COc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1OC
InChIKey: XUXTVLKGKGXAFS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 363.44, ALogP 5.12, HBA 6, HBD 1, PSA 56.27, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2Cc2ccccc2F)n(C)c1=O
InChIKey: IYHSXQKYFMWPPA-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 480.52, ALogP 2.08, HBA 8, HBD 0, PSA 68.3, QED 0.44
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1
InChIKey: IGLACYFMJGZPCO-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 459.61, ALogP 4.1, HBA 5, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: DYLRGBUPOVHCIQ-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 442.54, ALogP 5.43, HBA 3, HBD 1, PSA 66.48, QED 0.43
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)N1CCc2ccccc2C1
InChIKey: LVZUSTPGZTVFPA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6260 nM (pChEMBL 5.203000068664551)
Descriptors: MW 297.31, ALogP 3.19, HBA 3, HBD 1, PSA 75.48, QED 0.68
Compound (SMILES): Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1CCc1ccc(F)cc1
InChIKey: BVDLFFHHOMHJDU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.5, ALogP 3.42, HBA 7, HBD 2, PSA 99.82, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-n2nncc2-c2ccco2)cc1)c1cc2ccccc2oc1=O
InChIKey: PGSHZAPPYXEFIH-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 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 398.38, ALogP 3.89, HBA 7, HBD 1, PSA 103.16, QED 0.46
Compound (SMILES): O=C(Cc1cccs1)Nc1nc2c(s1)CCCC2
InChIKey: PYFYONWWATZIHY-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Caspase 3/7 Activation. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 278.4, ALogP 3.26, HBA 4, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc3[nH]c(O)nc3c2)c1
InChIKey: GBGQWWXXTJGABQ-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 367.77, ALogP 2.42, HBA 5, HBD 4, PSA 132.38, QED 0.56
Compound (SMILES): Cc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1
InChIKey: DNFVZNPHOQSYCX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.89, ALogP 3.48, HBA 4, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3
InChIKey: HPFNNMYQYRUSQR-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 401.51, ALogP 2.7, HBA 8, HBD 0, PSA 64.43, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIKey: FHLVPAUKSIYTGV-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 426.29, ALogP 5.35, HBA 3, HBD 2, PSA 59.59, QED 0.61
Compound (SMILES): Nc1c(NCCN2CCOCC2)c2ccccc2oc1=O
InChIKey: VXAJUCDXRCEZBS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.34, ALogP 1.12, HBA 6, HBD 2, PSA 80.73, QED 0.82
Compound (SMILES): COCCCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2C1c1ccc(O)c(OC)c1
InChIKey: RXLMGEVNTZDDNP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.5, ALogP 3.7, HBA 6, HBD 3, PSA 107.91, QED 0.49
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)cc(OC)c1OC
InChIKey: VIMOVYKCVLCLBD-NSIKDUERSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 505.93, ALogP 5.01, HBA 8, HBD 1, PSA 72.92, QED 0.43
Compound (SMILES): CCCc1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1
InChIKey: AOGQBLZVZHYMHX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.35, ALogP 4.23, HBA 4, HBD 3, PSA 78.37, QED 0.66
Compound (SMILES): Oc1ccc(Br)cc1-c1nc2cnccn2c1NC1CCCC1
InChIKey: YXESZWPCZZYGIK-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 = 1552 nM (pChEMBL 5.809999942779541)
Descriptors: MW 373.25, ALogP 4.22, HBA 5, HBD 2, PSA 62.45, QED 0.72
Compound (SMILES): CC(=O)Nc1cc2c(cc1C(C)=O)OCCO2
InChIKey: VVZPWIBZIOPBLT-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: High Throughput Screening Assay for Hsp70 Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 786 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.24, ALogP 1.62, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): NC(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIKey: DHXHVNJAKSCNJD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.28, ALogP 1.93, HBA 3, HBD 3, PSA 97.35, QED 0.78
Compound (SMILES): COc1cccc(N2CC(=O)C(c3nc(O)c4ccccc4n3)=C2N)c1
InChIKey: OIZURKGXNDORTP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.36, ALogP 2.06, HBA 7, HBD 2, PSA 101.57, QED 0.75
Compound (SMILES): O=C1NC(=O)C(=NNc2cc([N+](=O)[O-])ccc2O)C(=O)N1
InChIKey: MOCCDYJPNJYYNS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4836 nM (pChEMBL 5.320000171661377)
Descriptors: MW 293.19, ALogP -0.57, HBA 8, HBD 4, PSA 163.03, QED 0.33
Compound (SMILES): COc1ccc(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)cc1OC
InChIKey: PCNJDSLBOCZXGV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.97, ALogP 4.89, HBA 6, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)n2)c1
InChIKey: HLWACJVZBZVSOH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 438.47, ALogP 2.47, HBA 8, HBD 2, PSA 115.31, QED 0.48
Compound (SMILES): C=CCNc1[nH]cnc2c3ccccc3nc1-2
InChIKey: ZAUOESZRRGOTDJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 224.27, ALogP 2.66, HBA 3, HBD 2, PSA 53.6, QED 0.67
Compound (SMILES): CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccc(C)cc4)c(=O)c23)CO1
InChIKey: IEATXKCNGHKJNZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.49, ALogP 3.04, HBA 7, HBD 1, PSA 86.11, QED 0.73
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/C)Nc2ccc(N(C)C)cc2)C1=O
InChIKey: ZEVBUWAAEZLNGI-SDNWHVSQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.37, ALogP 1.7, HBA 5, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): O=c1oc2c3c4c(cc2c(C(F)(F)F)c1CCN1CCOCC1)CCCN4CCC3
InChIKey: JOVJKMYFWUCQGB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 422.45, ALogP 3.39, HBA 5, HBD 0, PSA 45.92, QED 0.71