lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3ccccn3)o2)cc1
InChIKey: TUHVEJZTVIPMLT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.46, ALogP 3.03, HBA 5, HBD 1, PSA 89.27, QED 0.68
Compound (SMILES): O=C(N1CCN(c2ccccn2)CC1)C(Cl)(Cl)Cl
InChIKey: FXESXDMBOQQDRL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.6, ALogP 2.1, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): COc1ccc(-n2ccnc2SCC(=O)Nc2ccccc2)cc1
InChIKey: NNCJJORBZXTGND-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.42, ALogP 3.61, HBA 5, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): Sc1nc(-c2ccccc2)cn1-c1ccccc1
InChIKey: QKOAQVKXZJFMET-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.34, ALogP 3.83, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): CCOC(=O)Oc1ccc2c(=O)c(Oc3cccc(C)c3)coc2c1
InChIKey: KZZNPWMYQJUTPP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 340.33, ALogP 4.43, HBA 6, HBD 0, PSA 74.97, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2cccc(OC)c2)c1
InChIKey: ZYEXPKSISGIQNH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.52, ALogP 3.41, HBA 9, HBD 2, PSA 117.18, QED 0.32
Compound (SMILES): O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCOCC1
InChIKey: UHWZOIHSRIYUPN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.77, ALogP 1.97, HBA 5, HBD 0, PSA 63.91, QED 0.63
Compound (SMILES): COc1ccccc1-c1cncnc1N(C)Cc1ccco1
InChIKey: UAWQASOFQTXKRM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): COc1cc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc(OC)c1
InChIKey: FBFNXWHGWLOYQE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.41, ALogP 1.8, HBA 7, HBD 2, PSA 102.42, QED 0.68
Compound (SMILES): O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccccc1
InChIKey: VKZKOVYPILDMEB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.56, ALogP 5.12, HBA 6, HBD 0, PSA 76.04, QED 0.3
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2cccc(C)c2)sc2c1CC(C)(C)SC2
InChIKey: WCXOBZUBSHTVTD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.63, ALogP 5.83, HBA 5, HBD 2, PSA 50.69, QED 0.28
Compound (SMILES): CCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIKey: SNIICYHOLRUPII-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.39, ALogP 3.87, HBA 6, HBD 1, PSA 57.94, QED 0.67
Compound (SMILES): CSc1nnc2c(n1)OC(C)N(C(=O)c1ccccc1)c1ccccc1-2
InChIKey: MNYNKQILFQZHQJ-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 364.43, ALogP 3.65, HBA 6, HBD 0, PSA 68.21, QED 0.65
Compound (SMILES): C[C@@H](C(=O)Cc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: VZCGLIQLXYEITP-IZYJBFCISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 557.67, ALogP 7.87, HBA 2, HBD 1, PSA 46.17, QED 0.18
Compound (SMILES): COC(=O)c1ccc(C2NC(=O)c3c(sc(C)c3C)N2)cc1
InChIKey: KCLNLMWODZAWJN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.38, ALogP 3.01, HBA 5, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1Br
InChIKey: UXESUXUETPIGJT-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.2, ALogP 3.2, HBA 4, HBD 2, PSA 84.27, QED 0.47
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(C)C1c1ccccc1[N+](=O)[O-]
InChIKey: XCEQIVOJULCPSM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 276.25, ALogP 1.51, HBA 5, HBD 1, PSA 100.75, QED 0.67
Compound (SMILES): COc1cc2c(C(=O)N3CCCc4ccccc43)cn(C)c(=O)c2cc1OC
InChIKey: WMYLVFZFCUUHIB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 378.43, ALogP 3.15, HBA 5, HBD 0, PSA 60.77, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: NRQDNDCTDFIMNZ-BJMVGYQFSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 356.85, ALogP 3.82, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): Cc1ccccc1N=C(S)Nc1ccc(Br)cc1
InChIKey: SWDRZFVMEWUTON-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 321.24, ALogP 4.79, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CCC(C)c1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIKey: FAKSOKPXLBLQNV-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 274.32, ALogP 4.07, HBA 3, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: INYDMNPNDHRJQJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 182.13, ALogP 1.81, HBA 4, HBD 0, PSA 86.28, QED 0.52
Compound (SMILES): Cc1n[nH]c(Nc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIKey: ICLCJLQPWWMXKF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.11, ALogP 3.13, HBA 4, HBD 2, PSA 83.85, QED 0.67
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(Br)cc1
InChIKey: RAGLNOYYHRUCBP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67602 nM (pChEMBL 4.170000076293945)
Descriptors: MW 340.21, ALogP 2.36, HBA 5, HBD 1, PSA 83.41, QED 0.66
Compound (SMILES): Cc1cc(NCCCO)n2c(nc3ccccc32)c1C#N
InChIKey: BITCRPJHVZLSFC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.33, ALogP 2.46, HBA 5, HBD 2, PSA 73.35, QED 0.72
Compound (SMILES): CC(C)N(CC#CCC1(O)c2ccccc2-c2ccccc21)CCO
InChIKey: PNRHKDLOMHYRIW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.45, ALogP 3, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(N2CCCCCC2)CC1
InChIKey: XDUDVNDBPKIHHX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.41, ALogP 3.31, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1ccc2cc3c(NC(=O)c4ccco4)nn(C)c3nc2c1
InChIKey: KIUWXZQQDLBQQT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.33, ALogP 3.28, HBA 5, HBD 1, PSA 72.95, QED 0.62
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)c1
InChIKey: HZQKMCLRLYTQPI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 3.32, HBA 6, HBD 2, PSA 88.37, QED 0.65
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1nc(C(C)(C)C)cs1
InChIKey: FEKPFFIUOJOHMQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.33, ALogP 5.96, HBA 5, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): Cc1ccc(N2C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C2=O)c2cccnc12
InChIKey: KDJWHOKHPCJMOT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 436.52, ALogP 4.25, HBA 5, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): CN(C)c1ncc2nc(-c3cccs3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: LZMXCHZHQCNXIN-LLVKDONJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.44, ALogP 2.16, HBA 8, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O
InChIKey: PEVUADOTIMGODI-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 37143 nM (pChEMBL 4.429999828338623)
Descriptors: MW 370.43, ALogP 3.57, HBA 6, HBD 0, PSA 69.67, QED 0.6
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc(C)cc2)cc1
InChIKey: QYZWPTURSZGGBS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.32, ALogP 3.43, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Fc1ccccc1CSc1nc2cc(Br)c[nH]c-2n1
InChIKey: ILOLPXFRSGURQA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.21, ALogP 4.1, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1ccc2ncc(C(=O)O)c(O)c2c1
InChIKey: UTBADAHRXURSDF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.43, ALogP 1.26, HBA 6, HBD 3, PSA 119.83, QED 0.64
Compound (SMILES): CN1CCN(C(=S)SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1
InChIKey: FFIIZXTWAHLAAR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.01, ALogP 3.78, HBA 5, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2s1
InChIKey: UYMBEMFFNFULMK-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 = 2375.6 nM (pChEMBL 5.619999885559082)
Descriptors: MW 517.68, ALogP 5.46, HBA 6, HBD 1, PSA 79.37, QED 0.26
Compound (SMILES): O=C(Nc1sc(-c2ccccc2)cc1C(=O)O)c1ccccc1
InChIKey: HJMWSISJSXIKRZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.37, ALogP 4.37, HBA 3, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CSc1nc(C)cc(S)n1
InChIKey: PWIVSHYPWDPRDY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 172.28, ALogP 1.8, HBA 4, HBD 1, PSA 25.78, QED 0.3
Compound (SMILES): CCc1cc2c(Sc3nc4ccccc4s3)ncnc2s1
InChIKey: HODKZQBJUQGWPQ-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.48, ALogP 5.01, HBA 6, HBD 0, PSA 38.67, QED 0.49
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)ccc2O1
InChIKey: IZLOHYVYWAJDDG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.56, ALogP 3.28, HBA 6, HBD 1, PSA 71.11, QED 0.6
Compound (SMILES): CCOc1cc(-c2nc3c(C)cccn3c2NCC2CCCO2)ccc1O.CNC.Cl
InChIKey: FGHAFZXKRZSGPS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.53
Compound (SMILES): Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cc(=O)n5ccccc5n3)c2=O)CCC4)cc1C
InChIKey: XBPPIZCVJOOGAQ-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 470.55, ALogP 3.38, HBA 8, HBD 0, PSA 78.37, QED 0.41
Compound (SMILES): COc1cc(C(=S)N2CCCC2)ccc1O
InChIKey: QQMDTPUGUVQTBF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.32, ALogP 2.17, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): CCN(CC)CC(=O)n1c2c(c3ccccc31)CCCC2
InChIKey: PTLTVKPIFSEZMG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.4, ALogP 3.5, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): CC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1
InChIKey: OMPHDCFEWYVTRE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.46, ALogP 2.82, HBA 5, HBD 1, PSA 78.84, QED 0.91
Compound (SMILES): COC(=O)Cc1c(O)ccn(Cc2ccc(F)cc2)c1=O
InChIKey: LEDWEUZVDLRLEI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 291.28, ALogP 1.46, HBA 5, HBD 1, PSA 68.53, QED 0.87
Compound (SMILES): O=c1c(-c2ccccc2)[n+]([O-])c2ccccc2n1O
InChIKey: WGSWQXLDSCUOQI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 254.25, ALogP 1.54, HBA 4, HBD 1, PSA 69.17, QED 0.41
Compound (SMILES): CCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OC)cc1OC
InChIKey: VDRSWMPVUVGRTD-PDGQHHTCSA-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  27130 nM (pChEMBL 4.566999912261963)
Descriptors: MW 394.43, ALogP 3.44, HBA 6, HBD 0, PSA 77.43, QED 0.53
Compound (SMILES): COCCn1c(=N)c(C(=O)NCCc2ccccc2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: PYNNNONDDMQAQH-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.5, ALogP 2.06, HBA 7, HBD 2, PSA 101.48, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1Cl
InChIKey: NWLIRTODYXHMOA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 324.16, ALogP 4.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(Br)s2)cc(OC)c1
InChIKey: IMPPUQPUSKKQDK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.27, ALogP 3.33, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): COc1ccc(-c2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1
InChIKey: ROHSXYKNRZDETL-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 347.37, ALogP 4.31, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1cccs1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: HOCHHUWWDQZSAE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.52, ALogP 4.97, HBA 7, HBD 2, PSA 93.15, QED 0.42
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCC(C(N)=O)(N2CCCCC2)CC1
InChIKey: IUNYCMGZZLPIHD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 2.15, HBA 5, HBD 1, PSA 83.71, QED 0.64
Compound (SMILES): COc1cc(SC)ccc1C(=O)NC1CCCCC1
InChIKey: VMDUCNBKYMGHMB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.41, ALogP 3.48, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: MMSLQNVVEJZUGI-RZLLJLAESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 591.71, ALogP 4.81, HBA 6, HBD 0, PSA 81.08, QED 0.27
Compound (SMILES): S=C(NCc1ccccn1)Nc1ccc(Cl)c(Cl)c1
InChIKey: YTYGLKQMJWZCDC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.23, ALogP 3.88, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1
InChIKey: PWHROYKAGRUWDQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.35, ALogP 3.93, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CC1CCN(CC(=O)N2c3ccccc3Sc3cc4ccccc4cc32)CC1
InChIKey: AVLRLJQSDAFPBD-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.54, ALogP 5.7, HBA 3, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CC1CN(c2ccccc2)NC1=O
InChIKey: ZZEYCGJAYIHIAZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 176.22, ALogP 1.17, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCn1c(SCC(=O)O)nc2sc3c(c2c1=O)CCCC3
InChIKey: RZCGXZIBYWXSJZ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.43, ALogP 2.53, HBA 6, HBD 1, PSA 72.19, QED 0.69
Compound (SMILES): CCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: WROUQCDTXNJIRD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.5, ALogP 2.98, HBA 7, HBD 1, PSA 89.75, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(Cl)cc2Cl)n(-c2ccccc2C)n1
InChIKey: HRESVQQCQHVPCR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.22, ALogP 4.93, HBA 4, HBD 1, PSA 42.74, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(N/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: BNNUFBYKHRMADK-RGEXLXHISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.46, ALogP 3.11, HBA 5, HBD 2, PSA 81.75, QED 0.56
Compound (SMILES): Nc1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1
InChIKey: XYUUNDLJMWEDFE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.67, ALogP 3.05, HBA 5, HBD 1, PSA 69.1, QED 0.75
Compound (SMILES): CC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1
InChIKey: AYKOZZPOOKONTQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 267.33, ALogP 4.37, HBA 4, HBD 0, PSA 45.03, QED 0.61
Compound (SMILES): O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O
InChIKey: UWQUCUVQUVMORM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.3, ALogP 3.34, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3ccccc3O)nc3ccccc23)c1
InChIKey: NDVOPZYCBHNEDI-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 373.41, ALogP 4.76, HBA 6, HBD 2, PSA 76.5, QED 0.53
Compound (SMILES): Cc1ccc(SCCSc2ncccn2)cc1
InChIKey: SRWOANFVXCQHMS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 262.4, ALogP 3.67, HBA 4, HBD 0, PSA 25.78, QED 0.47
Compound (SMILES): CCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SC(C)C2
InChIKey: XXHLCEXXBPUBIH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.48, ALogP 3.27, HBA 6, HBD 0, PSA 51.96, QED 0.47
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc(N2CCOCC2)cc1
InChIKey: QFPNBSCZYAZJSW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.48, ALogP 3.78, HBA 8, HBD 1, PSA 89.99, QED 0.59
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccco4)on3)n2)cc1
InChIKey: FTKLCOWCUBPRKJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.36, ALogP 3.74, HBA 6, HBD 1, PSA 86.09, QED 0.59
Compound (SMILES): COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cncnc32)cc1
InChIKey: QEGLPUPFRXDEMI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.4, ALogP 2.97, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: ALPNQSWNZBOVDR-KPKJPENVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.58, ALogP 4.17, HBA 4, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): COC(=O)c1ccc2nc(-c3ccc(S(C)(=O)=O)cc3)cn2c1
InChIKey: HRYONIHVKTWMKB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.37, ALogP 2.19, HBA 6, HBD 0, PSA 77.74, QED 0.69
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: HBNQUISCOCBVHL-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.46, ALogP 2.41, HBA 6, HBD 2, PSA 128.7, QED 0.57
Compound (SMILES): Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2
InChIKey: ONWDLTBSWXSNBZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.34, ALogP 3.56, HBA 5, HBD 1, PSA 48.31, QED 0.75
Compound (SMILES): COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1OC
InChIKey: QOTBRBTZSQDUQQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.88, ALogP 3.23, HBA 7, HBD 0, PSA 94.76, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC
InChIKey: AIWSETDPZBCSSI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.4, ALogP 2.79, HBA 5, HBD 1, PSA 60.03, QED 0.91
Compound (SMILES): CSc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1
InChIKey: QMVVQYKXNNYVJQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.37, ALogP 3.15, HBA 3, HBD 3, PSA 84.22, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Cc2nc3ccccc3[nH]2)cc1
InChIKey: DHTWLFZXAYBQAC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 250.3, ALogP 3.3, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): CCOc1ccc(NC(S)=Nc2cccc3cnccc23)cc1
InChIKey: VLNSVTSRPOFHBE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.42, ALogP 4.66, HBA 3, HBD 2, PSA 46.51, QED 0.42
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(N2CCOCC2)c2nonc12
InChIKey: DMBOMLURYKOWQA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 357.35, ALogP 2.84, HBA 6, HBD 2, PSA 92.52, QED 0.75
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccccn2)ccc1OCC(=O)Nc1c(Cl)cccc1Cl.Cl
InChIKey: IIROMXJNZGEBKJ-YFMOEUEHSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  96579 nM (pChEMBL 4.014999866485596)
Descriptors: MW 454.31, ALogP 5.48, HBA 5, HBD 1, PSA 84.24, QED 0.48
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)NCCc3c[nH]c4ccccc34)n2)cc1
InChIKey: LONGDVWVUZWDSG-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.45, ALogP 2.58, HBA 6, HBD 2, PSA 97.72, QED 0.48
Compound (SMILES): O=S(=O)(NCCOC12CC3CC(CC(C3)C1)C2)c1cccc2nsnc12
InChIKey: ZRXAPLLMGHKBJL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.53, ALogP 2.96, HBA 6, HBD 1, PSA 81.18, QED 0.76
Compound (SMILES): c1ccc(-c2csc3ncn4cnnc4c23)cc1
InChIKey: IHYCWHDELTTWEI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.3, ALogP 3.01, HBA 5, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccco3)cc12
InChIKey: RMUFJGOUTMSEEA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.32, ALogP 3.36, HBA 7, HBD 0, PSA 88.11, QED 0.38
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)c1ccc[nH]1
InChIKey: GDNAYAZKMJKMPI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 280.26, ALogP 2.02, HBA 6, HBD 1, PSA 102.3, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccccc2O)cc1
InChIKey: SKZWXLRCKAXPDZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.38, ALogP 3.88, HBA 4, HBD 2, PSA 71.69, QED 0.72
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccccc1
InChIKey: LLAHCLJNKMLHCQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.35, ALogP 3.31, HBA 5, HBD 1, PSA 63.08, QED 0.45