lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=S)N/N=C/c1c(C)[nH]c2ccccc12
InChIKey: LLBSGYFIIBOFIV-CXUHLZMHSA-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 290.39, ALogP 1.92, HBA 3, HBD 3, PSA 61.44, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIKey: GEMVZPHXNBBWMU-RCCKNPSSSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.5, ALogP 3.53, HBA 3, HBD 2, PSA 39.66, QED 0.46
Compound (SMILES): Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)c(O)c1
InChIKey: FVFRURDAEAIGGF-LDADJPATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.34, ALogP 2.69, HBA 5, HBD 2, PSA 65.29, QED 0.86
Compound (SMILES): O=C(N/N=C/c1c[nH]nc1-c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: YJERBYUDFVAEMY-KEBDBYFISA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.77, ALogP 3.4, HBA 5, HBD 2, PSA 113.28, QED 0.41
Compound (SMILES): Cc1ccccc1NCC(=O)N/N=C\C=C\c1cccc([N+](=O)[O-])c1
InChIKey: PZHCOMGWNITOCL-NZCXTDTASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.37, ALogP 3.13, HBA 5, HBD 2, PSA 96.63, QED 0.46
Compound (SMILES): CCc1nnc(S)n1/N=C/c1ccc(N(C)c2ccccc2)cc1
InChIKey: ATSAFZZESPWYCT-CPNJWEJPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.45, ALogP 3.78, HBA 6, HBD 1, PSA 46.31, QED 0.57
Compound (SMILES): CC(=O)c1sc(N/N=C\c2ccc(C)cc2)nc1C
InChIKey: QQZDCLCEKRBMOS-NVNXTCNLSA-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 273.36, ALogP 3.41, HBA 5, HBD 1, PSA 54.35, QED 0.53
Compound (SMILES): O=C(N/N=C/c1cccc(C(F)(F)F)c1)c1cc2c(s1)-c1ccccc1CC2
InChIKey: YTVZLFNXDWIOAZ-BRJLIKDPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.43, ALogP 5.3, HBA 3, HBD 1, PSA 41.46, QED 0.47
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(C)nn(-c4ccc(C)c(C)c4)c3O)cc2)s1
InChIKey: IVQVKEFZHUOPFV-ZMOGYAJESA-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 496.62, ALogP 4.47, HBA 9, HBD 2, PSA 122.36, QED 0.36
Compound (SMILES): CC(C)c1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIKey: ZGNHQEHSPFTQOL-WOJGMQOQSA-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 282.34, ALogP 3.95, HBA 3, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): CN1c2ccsc2/C(=N/Nc2ccccc2)CS1(=O)=O
InChIKey: PPCBWAFGURGXMT-RVDMUPIBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.4, ALogP 2.34, HBA 5, HBD 1, PSA 61.77, QED 0.87
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2O)nc1
InChIKey: KZBOZJYUPULZBU-VCHYOVAHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.43, ALogP 1.97, HBA 7, HBD 3, PSA 115.12, QED 0.51
Compound (SMILES): CCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: UXDAOVPXEVJGSK-BUHFOSPRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 425.51, ALogP 4.46, HBA 6, HBD 2, PSA 101.3, QED 0.41
Compound (SMILES): CC12CCC(C(=O)N(CSC(=S)N/N=C\c3ccccc3Cl)C1=O)C2(C)C
InChIKey: CETZOYBPMNXHSU-FBHDLOMBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 423.99, ALogP 4.05, HBA 5, HBD 1, PSA 61.77, QED 0.34
Compound (SMILES): CNC(=S)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: CUXDVNJSDGYRNJ-UFFVCSGVSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 340.43, ALogP 3.26, HBA 3, HBD 2, PSA 41.35, QED 0.44
Compound (SMILES): O=c1/c(=C/c2ccco2)sc2nc(-c3ccccc3Br)nn12
InChIKey: WZWIBFRELVHJMP-WQLSENKSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.22, ALogP 2.72, HBA 6, HBD 0, PSA 60.4, QED 0.54
Compound (SMILES): O=C(O)C=Cc1ccc(Cn2ccnc2)cc1
InChIKey: SHZKQBHERIJWAO-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 228.25, ALogP 2.03, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): Cc1ccc(/C=N\Nc2nc3cc(Cl)ccc3[nH]2)o1
InChIKey: APHKDARJIGKYFO-CHHVJCJISA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.71, ALogP 3.56, HBA 4, HBD 2, PSA 66.21, QED 0.57
Compound (SMILES): CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccccn1
InChIKey: ABYYMJRWMWVUQX-DONCZSHCSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 308.41, ALogP 3.41, HBA 5, HBD 0, PSA 42.54, QED 0.68
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc(O)cc1O
InChIKey: VAGXEILWHSXRFT-IBWGPUADSA-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 263.32, ALogP 1.68, HBA 6, HBD 2, PSA 70.11, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: SQTXZQUPJDPRBX-HKOYGPOVSA-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 452.51, ALogP 3.91, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): Cc1ccc2cc(/C=N/Nc3nc4ccccc4[nH]3)c(Cl)nc2c1
InChIKey: ZKRUMXFCCXBUME-KEBDBYFISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.8, ALogP 4.52, HBA 4, HBD 2, PSA 65.96, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1ccccn1
InChIKey: CHKQDHWITYZYQX-RQZCQDPDSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 334.17, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/N=c2\nc3ccccn3s2)cc1
InChIKey: YJQJZYOAAZRCDK-JQIJEIRASA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.33, ALogP 2.15, HBA 5, HBD 0, PSA 55.96, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(N/N=C/c2ccc(O)cc2)n1O
InChIKey: DFCLAOOVFIWIBJ-CXUHLZMHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 1.79, HBA 7, HBD 3, PSA 99.74, QED 0.39
Compound (SMILES): Brc1ccccc1/C=N/Nc1ccc2ccccc2n1
InChIKey: IMZWHRDXHICNSJ-WOJGMQOQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.2, ALogP 4.44, HBA 3, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccncc1
InChIKey: PWDGBFZGNFZPBM-LPYMAVHISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.44, ALogP 3.76, HBA 6, HBD 1, PSA 72.17, QED 0.43
Compound (SMILES): N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(N)=S
InChIKey: NBVIEWBYTDFLHB-MDWZMJQESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 249.25, ALogP 1.17, HBA 6, HBD 2, PSA 117.34, QED 0.36
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@H]1CC2C=CC1C2
InChIKey: TZDQUZYIATYIIL-HPWKYORPSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 445.18, ALogP 3.68, HBA 3, HBD 3, PSA 56.65, QED 0.29
Compound (SMILES): COCC/N=c1\scc(-c2cccs2)n1/N=C(\C)c1ccco1
InChIKey: QSEXTKQPFOPHJI-JFXMLQPQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.47, ALogP 3.69, HBA 7, HBD 0, PSA 52.02, QED 0.5
Compound (SMILES): CC1CCC/C(=N\NC(=S)Nc2ccccc2)C1
InChIKey: RQRCEVNKLAYFPF-DTQAZKPQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 261.39, ALogP 3.54, HBA 2, HBD 2, PSA 36.42, QED 0.63
Compound (SMILES): O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1O
InChIKey: MUTZDQVHBZCYEX-VFCFBJKWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.56, ALogP 3.35, HBA 6, HBD 3, PSA 88.4, QED 0.36
Compound (SMILES): Oc1ccc(/C=N/n2c(-c3ccco3)cs/c2=N\c2cccnc2)c(O)c1
InChIKey: GCIWFUYKVSPVTR-QLBZYLJCSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  43260 nM (pChEMBL 4.363999843597412)
Descriptors: MW 378.41, ALogP 3.73, HBA 8, HBD 2, PSA 96.14, QED 0.53
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc3c(OC)cccc3[nH]2)c1O
InChIKey: KTAMRCUYDRGVRT-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.35, ALogP 2.65, HBA 5, HBD 3, PSA 95.94, QED 0.49
Compound (SMILES): C/C(=N/Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(O)cc1
InChIKey: LFPIXOGEWFJVKC-PKAZHMFMSA-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 380.45, ALogP 5.35, HBA 5, HBD 2, PSA 70.4, QED 0.36
Compound (SMILES): CN(C)/N=C/c1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: MUASEFQKQYQKJF-RIYZIHGNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.33, ALogP 3.14, HBA 8, HBD 0, PSA 115.02, QED 0.45
Compound (SMILES): COc1ccccc1NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O
InChIKey: TXCODSUFKLMVKJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2276.16 nM (pChEMBL 5.639999866485596)
Descriptors: MW 336.35, ALogP 2.53, HBA 5, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2Cc2ccccc2)n(C)c1=O
InChIKey: MDLZUHWOYJMSAN-RGVLZGJSSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.46, ALogP 1.99, HBA 9, HBD 1, PSA 86.21, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)ccc1O
InChIKey: KWTAENBVPLPUEP-ZMOGYAJESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.51, ALogP 4.33, HBA 6, HBD 3, PSA 99.6, QED 0.23
Compound (SMILES): Cc1oc(/N=C/c2ccc(O)cc2O)c(C#N)c1C
InChIKey: GLNBXMSBVDXZQR-FRKPEAEDSA-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 256.26, ALogP 2.93, HBA 5, HBD 2, PSA 89.75, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(SC)cc1
InChIKey: RAHUOJTWCHPLKH-DEDYPNTBSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684]
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 524.62, ALogP 2.98, HBA 9, HBD 1, PSA 107.19, QED 0.36
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1
InChIKey: ISIPAHVMEJHZSV-AFUMVMLFSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.49, ALogP 3.59, HBA 8, HBD 2, PSA 123.46, QED 0.41
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(F)c(F)c2)cc1.O=S(=O)(O)O
InChIKey: QUQLUSIOUVGBHM-XIDBHWPPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.24, ALogP 3.11, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): COc1cccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)c1
InChIKey: MZIMLQVEPVPJHW-LICLKQGHSA-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 329.38, ALogP 2.71, HBA 4, HBD 3, PSA 82.95, QED 0.44
Compound (SMILES): CN(C)c1nc(N/N=C/c2ccccc2O)nc(Nc2ccc(F)cc2)n1
InChIKey: AXZWNDUUVWCUGC-RGVLZGJSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.39, ALogP 2.97, HBA 8, HBD 3, PSA 98.56, QED 0.45
Compound (SMILES): CN1CCN(/N=C/c2c3ccccc3c(Cl)c3ccccc23)CC1.Cl
InChIKey: GAIRGYUIRYIOQD-CWUUNJJBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.85, ALogP 4.23, HBA 3, HBD 0, PSA 18.84, QED 0.51
Compound (SMILES): C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(C)o1
InChIKey: LUMYCUHRVRSNFU-KGENOOAVSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 306.37, ALogP 4.19, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): CCCOc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1
InChIKey: NMBPZNDYLRGRDN-OGLMXYFKSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 505.56, ALogP 4.09, HBA 8, HBD 2, PSA 135.78, QED 0.24
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(/C(C)=N/NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1
InChIKey: SFCPOJKZNXSISC-WGOQTCKBSA-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 446.46, ALogP 3.94, HBA 6, HBD 2, PSA 122.93, QED 0.31
Compound (SMILES): C/N=C1\C(=O)c2ccccc2C(O)=C1N(C(C)=O)c1ccc(Br)cc1
InChIKey: PACLHVGYDDLTDQ-PGMHBOJBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.24, ALogP 4, HBA 4, HBD 1, PSA 69.97, QED 0.83
Compound (SMILES): Nc1c(Cl)ncnc1N/N=C/c1ccc2ccccc2n1
InChIKey: XCUYWYTVCBQNIE-FBCYGCLPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  8420 nM (pChEMBL 5.074999809265137)
Descriptors: MW 298.74, ALogP 2.71, HBA 6, HBD 2, PSA 89.08, QED 0.44
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)Nc1ccc(O)cc1
InChIKey: RTUAPGPGSOLTSC-VAWYXSNFSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 253.3, ALogP 3.59, HBA 3, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): CC(=C/c1ccco1)/C=N/NC(=O)Cc1cccn1C
InChIKey: MPVMJLIGSOLTPH-PAOXUHLXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 271.32, ALogP 2.37, HBA 4, HBD 1, PSA 59.53, QED 0.67
Compound (SMILES): CCOc1ccc(/N=C/c2c(O)oc3ccccc3c2=O)cc1
InChIKey: DQEPFAIICMPDMU-YBFXNURJSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 309.32, ALogP 3.65, HBA 5, HBD 1, PSA 72.03, QED 0.75
Compound (SMILES): Cc1nc(N/N=C\c2ccc3c(c2)OCO3)sc1C
InChIKey: RYLWGGVNTOGVNM-NSIKDUERSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 275.33, ALogP 2.93, HBA 6, HBD 1, PSA 55.74, QED 0.69
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)cc1OC
InChIKey: XUTJXPVCVCZSOB-RDRPBHBLSA-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 471.58, ALogP 5.7, HBA 6, HBD 1, PSA 72.81, QED 0.2
Compound (SMILES): C(=N/Nc1ccc2ccccc2n1)\c1ccc2c(c1)OCCO2
InChIKey: FDDSKCAAOSZTEC-XDHOZWIPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.34, ALogP 3.45, HBA 5, HBD 1, PSA 55.74, QED 0.59
Compound (SMILES): Cc1ccccc1/N=C/C=C1\N(C)c2ccccc2C1(C)C
InChIKey: YXFWFPCSDCGEMJ-GRDMYJHDSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.41, ALogP 5.01, HBA 2, HBD 0, PSA 15.6, QED 0.71
Compound (SMILES): C#CCn1cc(/C=N/NC(=O)c2cc3ccccc3o2)c2ccccc21
InChIKey: JZQIDSLXLXCION-LPYMAVHISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.37, ALogP 3.78, HBA 4, HBD 1, PSA 59.53, QED 0.35
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1c(O)nc2ccccc2c1O
InChIKey: QURXCONTPLJOFG-DJKKODMXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.3, ALogP 2.55, HBA 5, HBD 3, PSA 94.81, QED 0.51
Compound (SMILES): Cc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2)c(C)cc1Br
InChIKey: WKTNKPAFSYJGSF-UFWORHAWSA-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 409.31, ALogP 3.72, HBA 5, HBD 3, PSA 81.92, QED 0.3
Compound (SMILES): C(=N\n1c2ccccc2c2ccccc21)\c1ccco1
InChIKey: BCHOMUPYRASOLK-PDGQHHTCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.3, ALogP 4.27, HBA 3, HBD 0, PSA 30.43, QED 0.49
Compound (SMILES): C/C(=N\Nc1nccnc1Cl)c1ccc(F)cc1
InChIKey: XXJMCONSPXPKAA-CAOOACKPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.69, ALogP 3.11, HBA 4, HBD 1, PSA 50.17, QED 0.68
Compound (SMILES): Nn1cnnc1N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: RCKZQUMRCGOJOE-CHHVJCJISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.28, ALogP 1.61, HBA 9, HBD 2, PSA 137.4, QED 0.32
Compound (SMILES): O=C(CN1CCCC1)N/N=C/c1ccc(-c2cccc(Cl)c2)o1
InChIKey: DTCXHUIELAHBNI-YBFXNURJSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.8, ALogP 3.15, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): O=C(O)c1cc(N/N=C2/CC(c3ccccc3)Oc3ccccc32)ccc1Cl
InChIKey: YUEYQNVPRUJWIL-PLRJNAJWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.84, ALogP 5.38, HBA 4, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): Cc1nn(C)cc1/C=N\NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1
InChIKey: XATNJMFESTVZDB-MXAYSNPKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.5, ALogP 4.11, HBA 5, HBD 1, PSA 64.21, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccc[nH]1)CO2
InChIKey: CISVJPXUQJEUAP-JMIUGGIZSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.38, ALogP 2.6, HBA 4, HBD 2, PSA 75.71, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1
InChIKey: AKZKTVITRNFOHY-GIJQJNRQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.21, ALogP 3.69, HBA 7, HBD 2, PSA 114.06, QED 0.33
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1C
InChIKey: OFEXLVCYKNEKNC-YDZHTSKRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): C/C(CCc1oc2ccccc2c1-c1ccc(C)o1)=N/O
InChIKey: GJFMVXPJVLELAJ-WQRHYEAKSA-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 283.33, ALogP 4.78, HBA 4, HBD 1, PSA 58.87, QED 0.43
Compound (SMILES): CC1(C)OC(C)(C)C(/C=N/c2ccc(O)cc2)=C1O
InChIKey: MGIXPPINCIBFLE-CXUHLZMHSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.32, ALogP 3.49, HBA 4, HBD 2, PSA 62.05, QED 0.8
Compound (SMILES): C=CCN1C(=O)/C(=N\Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)NC1=S
InChIKey: JUUUFCZJAUFPRI-STZFKDTASA-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 398.45, ALogP 0.68, HBA 8, HBD 2, PSA 100.73, QED 0.44
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(C(C)(C)C)cs2)o1.Cl
InChIKey: IXLBHOZUWAOZOA-FJUODKGNSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.37, ALogP 3.79, HBA 5, HBD 1, PSA 50.42, QED 0.68
Compound (SMILES): CC/C(C)=N/Nc1nc(-c2cc3cccc(OC)c3oc2=O)cs1
InChIKey: KFEBLGYEVFCJCX-VXLYETTFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.41, ALogP 4.12, HBA 7, HBD 1, PSA 76.72, QED 0.43
Compound (SMILES): COc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: OAUDQWDQOBHREU-UDWIEESQSA-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 359.45, ALogP 2.71, HBA 5, HBD 2, PSA 64.11, QED 0.45
Compound (SMILES): O=C1Nc2ccccc2/C1=N\N=C\C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: ZNYUHXNXWLSFHR-HRDZTEILSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.49, ALogP 3.88, HBA 5, HBD 1, PSA 66.29, QED 0.61
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)C/C(C)=N/NC(=O)c3ccccc3N)ccc21
InChIKey: NGIQVMZXIJRIHW-LQKURTRISA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.51, ALogP 4.53, HBA 5, HBD 3, PSA 101.51, QED 0.24
Compound (SMILES): Cc1csc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)n1
InChIKey: VZFBGCIVJNIEEI-LFYBBSHMSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.29, ALogP 2.51, HBA 7, HBD 2, PSA 100.65, QED 0.51
Compound (SMILES): COc1ccc(/C=C2/SC(N/N=C3\CC4CCC3(C)C4(C)C)=NC2=O)cc1
InChIKey: HFZAWWOBQBBLGO-XGJDHLGVSA-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 383.52, ALogP 4.46, HBA 5, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(Cl)cc1
InChIKey: VLCPUAZUQXIQNA-LFIBNONCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.78, ALogP 2.8, HBA 5, HBD 1, PSA 82.32, QED 0.52
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3cccc(OC)c3O)ccc21
InChIKey: KQRYDAZAERMRAY-RGVLZGJSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 2.84, HBA 6, HBD 2, PSA 88.74, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(Cl)cc1
InChIKey: OSEOOXCLAYRSPE-CXUHLZMHSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.7, ALogP 2.5, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc2c(c1)OCO2
InChIKey: YOZPQVTVHKUPCG-BWJHVJOTSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.33, ALogP 2, HBA 6, HBD 0, PSA 48.11, QED 0.79
Compound (SMILES): CCOc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1
InChIKey: BCUOYMPIZXYQBA-FOKLQQMPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  47940 nM (pChEMBL 4.318999767303467)
Descriptors: MW 461.93, ALogP 3.71, HBA 7, HBD 2, PSA 109.58, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: UTXNTDHFOKRLKH-VGOFMYFVSA-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, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9730 nM (pChEMBL 5.01200008392334)
Descriptors: MW 354.19, ALogP 3.18, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): O=C1C=C(Nc2ccccc2C(=O)O)c2ccccc2C1=O
InChIKey: DKNWWFXZRIJCFI-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.28, ALogP 2.6, HBA 4, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CCOc1cccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1O
InChIKey: PAIAYOMMHNDUDO-KOEQRZSOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 549.68, ALogP 1.97, HBA 9, HBD 3, PSA 124.96, QED 0.26
Compound (SMILES): CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(OC)c21
InChIKey: KPSOPHUYFRQNCD-DQRAZIAOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.57, ALogP 2.49, HBA 7, HBD 0, PSA 90.2, QED 0.58
Compound (SMILES): Cc1ccc(/N=C/c2cc3c(cc2O)OC(N)=C(C#N)C3c2ccccc2)cc1
InChIKey: IICZKIMBLOMLNG-MZJWZYIUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.44, ALogP 4.67, HBA 5, HBD 2, PSA 91.63, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(O)cc1)c1ccccc1
InChIKey: KNYSRDQTRDCONU-HYARGMPZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.39, ALogP 3.41, HBA 4, HBD 3, PSA 90.79, QED 0.48