lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1
InChIKey: TZKOVSFOMCKHCS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.52, ALogP 5.04, HBA 5, HBD 1, PSA 60.33, QED 0.44
Compound (SMILES): COc1ccc(CCNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC
InChIKey: RWBYTKUBPQLZDW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.5, ALogP 4.61, HBA 7, HBD 1, PSA 86.48, QED 0.33
Compound (SMILES): c1nc(NCCN2CCOCC2)c2cc(-c3ccoc3)ccc2n1
InChIKey: GLXKGGBRZLUOGO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 324.38, ALogP 2.63, HBA 6, HBD 1, PSA 63.42, QED 0.78
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2O)c1
InChIKey: DCZXSNAFUJXMBY-SJORKVTESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 300.31, ALogP 2.38, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): Cc1cc(NC(=O)C2CCCCC2)nc2c1c(=O)oc1ccccc12
InChIKey: YWQDODSJXMHTFS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.39, ALogP 4.17, HBA 4, HBD 1, PSA 72.2, QED 0.56
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)[C@@H](Br)[C@@H](Br)c1ccnc2ccccc12
InChIKey: OVEVOPGYRGCOMR-IRXDYDNUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.11, ALogP 5.23, HBA 4, HBD 0, PSA 73.1, QED 0.22
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1
InChIKey: SGQXUCVEMVMCHZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.54, ALogP 2.66, HBA 7, HBD 2, PSA 88.59, QED 0.56
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CC3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: VVAKFTBHHOBQGF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 544.4, ALogP 3.7, HBA 8, HBD 0, PSA 99.21, QED 0.36
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)N1
InChIKey: HWTSOEJGRMDABW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 491.49, ALogP 4.93, HBA 7, HBD 2, PSA 104.36, QED 0.53
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCO4)c(-c3ccccn3)nc2c1
InChIKey: JWDJPGYVOIXMPL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.37, ALogP 4.18, HBA 6, HBD 1, PSA 60.68, QED 0.6
Compound (SMILES): Cc1cc(C)c2c(c1)NC(C(=O)O)C1CC=CC21
InChIKey: OGVRZBLIJMLYFQ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 91400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 243.31, ALogP 2.84, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): N#Cc1c(-c2ccco2)cc(C2CC2)nc1SCC(=O)c1ccccc1
InChIKey: ZJQYOXOAEZZNCT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.44, ALogP 5.07, HBA 5, HBD 0, PSA 66.89, QED 0.45
Compound (SMILES): O=C(NCCO)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: DIJZDJPXWPNEOI-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 349.35, ALogP 2.87, HBA 6, HBD 2, PSA 101.39, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1
InChIKey: JTARFZSNUAGHRB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.38, ALogP 4.53, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): c1ccc(CNc2ccnc(-c3ccoc3)n2)cc1
InChIKey: WCGBHHFMIXRPIO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.29, ALogP 3.35, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): Nc1ncnc2oc(-c3ccco3)c(-c3ccco3)c12
InChIKey: BULYVHRMSTYGKN-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 267.24, ALogP 3.33, HBA 6, HBD 1, PSA 91.22, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1
InChIKey: XHTZEZLDTOKEGI-VAWYXSNFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 264.32, ALogP 3.93, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): Cc1cccc2cc(C#N)c(SCC(=O)N3CCC(C)CC3)nc12
InChIKey: NDKNOLRVEGUEBU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.46, ALogP 3.77, HBA 4, HBD 0, PSA 56.99, QED 0.8
Compound (SMILES): COc1ccc(-c2n[nH]c(S)n2)cc1
InChIKey: USRWSSVQAGNWRI-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 207.26, ALogP 1.77, HBA 4, HBD 2, PSA 50.8, QED 0.74
Compound (SMILES): Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)NCc3ccccc3)n2)c1
InChIKey: XSEAPCYEIZZORP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.9, ALogP 3.34, HBA 5, HBD 1, PSA 89.02, QED 0.62
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1Cl
InChIKey: IZBZZJWLLSFVOC-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 327.17, ALogP 2, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CCOC(=O)N1C(=O)C2(CCCCC2)N(c2ccccc2Cl)C1=S
InChIKey: LTDMFCIPBPBFGY-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 23131 nM (pChEMBL 4.639999866485596)
Descriptors: MW 366.87, ALogP 4.13, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): COC(=O)c1sc2nc(-c3ccco3)ccc2c1N
InChIKey: DJZMFRQCNZZSKR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.3, ALogP 2.93, HBA 6, HBD 1, PSA 78.35, QED 0.73
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2nc1O)N1CCc2ccccc2C1
InChIKey: WWWIBCLGMNAXSH-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.57, ALogP 4.23, HBA 8, HBD 1, PSA 89.19, QED 0.46
Compound (SMILES): Cc1ccc(C)n1NC1=NC(=O)CS1
InChIKey: ONGLXXXTXLBVQX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 209.27, ALogP 1.28, HBA 4, HBD 1, PSA 46.39, QED 0.76
Compound (SMILES): CC(C)CC(C(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N)N1C(=O)c2ccccc2C1=O
InChIKey: XDQWTQAZISXETO-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 483.48, ALogP 5.32, HBA 7, HBD 1, PSA 129.69, QED 0.35
Compound (SMILES): CCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21
InChIKey: AGNYNEXWFXSGRE-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 2.55, HBA 6, HBD 2, PSA 97.11, QED 0.74
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)ccc21
InChIKey: NIOKPYGYASQXRY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 483.62, ALogP 4.08, HBA 6, HBD 1, PSA 80.64, QED 0.45
Compound (SMILES): CCN1CCN(CCCNC(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: YNVXYMSNKSQXBF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.53, ALogP 3.06, HBA 5, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: MCLDLXLZBMYXOG-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.32, ALogP 2.4, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)c3cc4ccccc4o3)s2)cc1C
InChIKey: XWZZZBOFISSXCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.51, ALogP 5.62, HBA 7, HBD 1, PSA 68.02, QED 0.34
Compound (SMILES): CCC(=O)c1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1
InChIKey: KJDGZAXROLFVNC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 338.41, ALogP 3.38, HBA 5, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): NC(=O)c1c(N)sc2c1CCC2
InChIKey: CIYGFKXNRTYHLB-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 182.25, ALogP 0.92, HBA 3, HBD 2, PSA 69.11, QED 0.68
Compound (SMILES): O=C(O)CCCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: NNRNOBWREPANOV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 500.51, ALogP 3.87, HBA 8, HBD 2, PSA 129.12, QED 0.32
Compound (SMILES): COc1ccc(-n2nc3cc(C)c(NC(C)=O)cc3n2)cc1
InChIKey: IATFJLQWWAEOEA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 296.33, ALogP 2.7, HBA 5, HBD 1, PSA 69.04, QED 0.81
Compound (SMILES): O=C(OC1CCCCC1)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: ICOHVCVFOZOLOK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.41, ALogP 3.71, HBA 4, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: XVUQHFRQHBLHQD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.76, ALogP 3.82, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cl.O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2
InChIKey: QQZPGRDQMBPRFY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.42, ALogP 3.52, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1
InChIKey: UGOGTTZVILYDIX-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 13340 nM (pChEMBL 4.880000114440918)
Descriptors: MW 355.42, ALogP 3.35, HBA 7, HBD 2, PSA 88.24, QED 0.4
Compound (SMILES): CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)ccc1c23
InChIKey: KESOUANKUYRMDM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.53, ALogP 3.09, HBA 5, HBD 1, PSA 96.02, QED 0.62
Compound (SMILES): CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIKey: YEXMVQCKWPWRLK-UITAMQMPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 3.14, HBA 6, HBD 0, PSA 47.89, QED 0.78
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(N)cc23)cc1
InChIKey: KJNIAIBUNPCMKJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.45, ALogP 5.08, HBA 5, HBD 1, PSA 66.6, QED 0.47
Compound (SMILES): Sc1n[nH]c(-c2cccc(Br)c2)n1
InChIKey: ALETZOQAGIEADS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.13, ALogP 2.52, HBA 3, HBD 2, PSA 41.57, QED 0.77
Compound (SMILES): NNc1nc(-c2ccccc2Cl)nc2sc3c(c12)CCCC3
InChIKey: MXFWNIREHUEYRG-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 330.84, ALogP 4.18, HBA 5, HBD 2, PSA 63.83, QED 0.55
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc2ncsc2c1
InChIKey: FHPBZTSECCNRPN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.5, ALogP 4.83, HBA 7, HBD 1, PSA 67.77, QED 0.38
Compound (SMILES): Cc1sc2nc(C3CC3)nc(SCC(=O)N3CCc4ccccc4C3)c2c1C
InChIKey: LUBCLORDJUZPNI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.58, ALogP 4.86, HBA 5, HBD 0, PSA 46.09, QED 0.46
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OCC
InChIKey: GJRXDNKSHJVVAN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 2.7, HBA 7, HBD 2, PSA 118.08, QED 0.84
Compound (SMILES): CN/C(=N\c1ccc(C2=NNC(=O)C[C@@H]2C)cc1)NC#N
InChIKey: NUHPODZZKHQQET-VIFPVBQESA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 284.32, ALogP 0.82, HBA 4, HBD 3, PSA 101.67, QED 0.32
Compound (SMILES): COC(=O)C1(C(=O)OC)Sc2ccccc2C1=O
InChIKey: GMOQNVWEHRELHN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.27, ALogP 1.06, HBA 6, HBD 0, PSA 69.67, QED 0.59
Compound (SMILES): CCOc1ccc(C(C)=O)cc1N1C(=O)C2C3C=CC(O3)C2C1=O
InChIKey: GENUUNAQQVCPOX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.34, ALogP 1.73, HBA 5, HBD 0, PSA 72.91, QED 0.48
Compound (SMILES): Cn1cccc1C(=O)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: PCGVOSBWAAXILJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 297.14, ALogP 3.15, HBA 3, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1
InChIKey: BDYYDXJSHYEDGB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.15, ALogP 3.27, HBA 4, HBD 0, PSA 59.75, QED 0.49
Compound (SMILES): C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCCC3
InChIKey: OPCWOZQGKPSMFC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.6, ALogP 4.97, HBA 7, HBD 0, PSA 47.78, QED 0.26
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1cn(Cc2ccccc2)c2ccccc12
InChIKey: TWRRDGFOXLLTFV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based assay provider high throughput dose response assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: EC50  1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 393.49, ALogP 5.39, HBA 3, HBD 0, PSA 37.6, QED 0.46
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)c1
InChIKey: AMJQCSLHSRWVTB-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39835 nM (pChEMBL 4.400000095367432)
Descriptors: MW 535.08, ALogP 6.89, HBA 3, HBD 1, PSA 23.44, QED 0.3
Compound (SMILES): O=C(Nc1cccnc1Cl)c1ccc(=O)oc1
InChIKey: RXIOWVUHHYLRQF-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 21980 nM (pChEMBL 4.659999847412109)
Descriptors: MW 250.64, ALogP 1.94, HBA 4, HBD 1, PSA 72.2, QED 0.83
Compound (SMILES): Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccccc2)c1C
InChIKey: USHZIIAOSVZCEC-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 21520 nM (pChEMBL 4.670000076293945)
Descriptors: MW 301.78, ALogP 3.2, HBA 3, HBD 1, PSA 57.82, QED 0.88
Compound (SMILES): CCc1c(C)nc2c(-c3ccccc3)c(C)nn2c1Nc1ccc(NC(C)=O)cc1
InChIKey: QCFGOUOVPANQNN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.5, ALogP 5.28, HBA 5, HBD 2, PSA 71.32, QED 0.48
Compound (SMILES): Cc1ccc2oc(=O)c3cc(C(=O)NCc4ccco4)sc3c2c1
InChIKey: QYEMSDOISKXCTD-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 339.37, ALogP 3.84, HBA 5, HBD 1, PSA 72.45, QED 0.58
Compound (SMILES): COc1cc([C@H](Cc2ccccc2)NC(C)=O)oc(=O)c1
InChIKey: VFMQMACUYWGDOJ-AWEZNQCLSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 38668 nM (pChEMBL 4.409999847412109)
Descriptors: MW 287.31, ALogP 2.07, HBA 4, HBD 1, PSA 68.54, QED 0.91
Compound (SMILES): COc1ccc(NC2=NN=C(c3c(C)[nH]c4ccccc34)CS2)cc1.Cl
InChIKey: XIMPFKQYQNKIDA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.45, ALogP 4.4, HBA 5, HBD 2, PSA 61.77, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccc(Cl)cc3)c3ccccc23)no1
InChIKey: GIKSYIKPBBZHHP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 468.97, ALogP 4.75, HBA 6, HBD 2, PSA 89.16, QED 0.36
Compound (SMILES): COCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: CZPDFOGUMBHOHX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.46, ALogP 2.8, HBA 7, HBD 2, PSA 95.06, QED 0.54
Compound (SMILES): COc1ccccc1CCn1c(=O)c(-c2cccc(Cl)c2)nc2cncnc21
InChIKey: QDSLIXQQPYYWDT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.85, ALogP 3.76, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): CCCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2ccccc21
InChIKey: DTDNKSASNDLSDJ-NXVVXOECSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.46, ALogP 3.27, HBA 4, HBD 0, PSA 52.98, QED 0.76
Compound (SMILES): COc1ccc2oc(=O)c(-c3csc(Nc4ccc(O)cc4)n3)cc2c1
InChIKey: DYSCLIVXKYXJOU-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2162 nM (pChEMBL 5.670000076293945)
Descriptors: MW 366.4, ALogP 4.37, HBA 7, HBD 2, PSA 84.59, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1C
InChIKey: KEAFFWMGIPHANE-BKUYFWCQSA-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 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 475.53, ALogP 4.47, HBA 6, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): CCN(CCCl)Cc1ccccc1Br
InChIKey: SDJLVPMBBFRBLL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.61, ALogP 3.51, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1c(F)cccc1F
InChIKey: RFXMJZHGUDWYTG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424, ALogP 2.86, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): CS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1
InChIKey: WKLQFYAOQZOWCJ-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 394.39, ALogP 2.93, HBA 8, HBD 1, PSA 149.1, QED 0.51
Compound (SMILES): CCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N\c3cccc(OC)c3)S2)c1
InChIKey: QGPVBOLNRLRVIC-XTQSDGFTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.5, ALogP 3.68, HBA 6, HBD 1, PSA 80.23, QED 0.78
Compound (SMILES): COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc21
InChIKey: QLONHPGZNDYKPF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.4, ALogP 1.3, HBA 8, HBD 2, PSA 114.62, QED 0.48
Compound (SMILES): c1ccc(CCNc2c3c(nc4ncnn24)CCC3)cc1
InChIKey: VIDCAHIAPDIEDU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.35, ALogP 2.27, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: XSXJBYCQORKWND-UHFFFAOYSA-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  9570 nM (pChEMBL 5.019000053405762)
Descriptors: MW 468.46, ALogP 2.05, HBA 5, HBD 2, PSA 106.34, QED 0.57
Compound (SMILES): COc1ccc(-c2csc(NC(=O)C3CCCO3)n2)cc1
InChIKey: SNNUXGTWKBJVKO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.37, ALogP 2.94, HBA 5, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): COc1ccccc1N=Nc1ccc(O)c2ncccc12
InChIKey: AUXMPHHXGBWWAS-UHFFFAOYSA-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  12384 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 279.3, ALogP 4.36, HBA 5, HBD 1, PSA 67.07, QED 0.72
Compound (SMILES): CCC(NC(=O)Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: SIMJYJFBVOCOOU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.23, ALogP 3.79, HBA 2, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)N(c2ccccc2)C1=O
InChIKey: UWHPFLBZUAKXBR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.37, ALogP 2.51, HBA 4, HBD 1, PSA 77.92, QED 0.36
Compound (SMILES): Cc1cccc(-c2noc(-c3cc4ccccc4oc3=O)n2)c1
InChIKey: IBCRIDOPYUHQKM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 304.31, ALogP 3.82, HBA 5, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCN1CCOCC1
InChIKey: UKLIYYDIMLDEAZ-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 404.47, ALogP 3.54, HBA 7, HBD 1, PSA 83.55, QED 0.61
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: XMTGLCZMWMPEAN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  10813 nM (pChEMBL 4.966000080108643)
Descriptors: MW 381.37, ALogP 1.46, HBA 7, HBD 1, PSA 131.99, QED 0.61
Compound (SMILES): Nc1c2c(nc3ccc(Br)cc13)N(C1CCCCC1)CC2.O=C(O)C(=O)O
InChIKey: MCSSUBTVJCNDPE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 346.27, ALogP 4.27, HBA 3, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): COc1ccc(C(=O)c2oc3ccccc3c2N)cc1
InChIKey: BLZJBFVSORKWST-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.28, ALogP 3.25, HBA 4, HBD 1, PSA 65.46, QED 0.74
Compound (SMILES): Cn1cc(/C=C/c2cc[n+](C)cc2)c2cc(F)ccc21.[I-]
InChIKey: ODIHIORIHARCMW-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.33, ALogP 3.31, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cccs2)c1C(=O)OC(C)C
InChIKey: ZOWLSIPACNYHEW-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.47, ALogP 4.5, HBA 5, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): C=CCn1c(=N)c(C(=O)NCCCOC)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: VHRBBHDYPCTIMR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.44, ALogP 1.39, HBA 7, HBD 2, PSA 101.48, QED 0.37
Compound (SMILES): O=C1NC(c2ccco2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3
InChIKey: UKSLYZYXDRYUGK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.46, ALogP 3.75, HBA 5, HBD 2, PSA 57.51, QED 0.74
Compound (SMILES): Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C
InChIKey: SHGFQSFSJDFZLK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.45, ALogP 4.41, HBA 4, HBD 0, PSA 63.66, QED 0.64
Compound (SMILES): CCCCSc1nnc(-c2ccc(C)cc2)o1
InChIKey: JPAWHIGGTVOTJC-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.35, ALogP 3.94, HBA 4, HBD 0, PSA 38.92, QED 0.59
Compound (SMILES): CC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCOCC3)c2CO1
InChIKey: GURONSBEPSPNLT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.54, ALogP 3.62, HBA 7, HBD 0, PSA 75.45, QED 0.54
Compound (SMILES): Cc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)c1C
InChIKey: TWCMMDYFHNLAHJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.44, ALogP 3.29, HBA 6, HBD 1, PSA 85.57, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCc3ccc(C)cc3)c(C)c2c1
InChIKey: IWCIOFDUBLCTDD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.53, ALogP 4.01, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): CSC(SC)=C(C#N)C(=O)c1ccccc1
InChIKey: WPJMZDZXZRCHOP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 249.36, ALogP 3.33, HBA 4, HBD 0, PSA 40.86, QED 0.47
Compound (SMILES): CCC(c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)ccc2nc1O
InChIKey: FKIJJURFHQMUJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.62, ALogP 5.57, HBA 8, HBD 1, PSA 79.96, QED 0.37