lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NCc2nnc(SCCN3CCCCC3)n2CC2CCCO2)cc1Cl
InChIKey: VSZKNDSIXWTSPI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.05, ALogP 4.61, HBA 7, HBD 1, PSA 55.21, QED 0.56
Compound (SMILES): Cc1ccc(C2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)o1
InChIKey: PYSOUIWBIPMPOH-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 408.46, ALogP 2.68, HBA 7, HBD 1, PSA 91.29, QED 0.63
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cn1cc([N+](=O)[O-])cn1
InChIKey: QCAVJAWZOZRKJA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.29, ALogP 1.77, HBA 5, HBD 0, PSA 81.27, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2nc(-c3cccs3)ns2)cc1
InChIKey: LXKWSDFSVTWRKX-RMKNXTFCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.43, ALogP 3.93, HBA 6, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(c2csc3ccc(Cl)cc3c2=O)CC1
InChIKey: SMURXGQYQMVAKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 386.9, ALogP 4.25, HBA 5, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): OCCNc1nc2ccccc2n1-c1ncnc2sc3c(c12)CCC3
InChIKey: MNQRKMCBRUEKMB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.44, ALogP 2.92, HBA 7, HBD 2, PSA 75.86, QED 0.59
Compound (SMILES): O=C(O)/C=C/c1nc(-c2ccccc2)n2ccccc12
InChIKey: UQGRBXNXIVUGMC-MDZDMXLPSA-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 264.28, ALogP 3.1, HBA 3, HBD 1, PSA 54.6, QED 0.74
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3sccc3n2CC)CC1
InChIKey: KUEDVDNVTOLRDJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.46, ALogP 3.07, HBA 5, HBD 1, PSA 63.57, QED 0.92
Compound (SMILES): COc1cc(C(=O)NCc2cccc3ccccc23)cc(Cl)c1OC
InChIKey: YZQPPMTUBHYEBE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.82, ALogP 4.44, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccccc3Cl)cc2)c(=O)c2ccccc21)Nc1ccc(F)cc1
InChIKey: YBWMPHXWEHKBQE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 571.01, ALogP 4.57, HBA 6, HBD 2, PSA 102.2, QED 0.29
Compound (SMILES): C[N+]1(C)CC2([N+](=O)[O-])CC=C(Oc3ccccc3)C([N+](=O)[O-])(C2)C1
InChIKey: QYMKNXONXJPRSW-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6818 nM (pChEMBL 5.170000076293945)
Descriptors: MW 334.35, ALogP 1.86, HBA 5, HBD 0, PSA 95.51, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)O[C@@H]1C[C@H]2CCC(=O)N3CC[C@@H](C1)[C@@H]23
InChIKey: PDIQKZLINZIJLH-IARIHHJXSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.38, ALogP 3.02, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): Cc1cc2cc(CNC(=O)c3cccc([N+](=O)[O-])c3)ccc2n1C
InChIKey: ZCOMJBJFZIEPHK-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 323.35, ALogP 3.32, HBA 4, HBD 1, PSA 77.17, QED 0.59
Compound (SMILES): Cc1cccc(OCC(=O)N2CCC(N3CCOCC3)CC2)c1
InChIKey: NAINWHJYNPJNMV-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 318.42, ALogP 1.7, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)n(CC(=O)c1ccc(F)cc1)c(=O)n1nc(CCn3nc(C)cc3C)nc21
InChIKey: YEVJCUBMETVFGH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 504.52, ALogP 3.14, HBA 10, HBD 0, PSA 105.54, QED 0.3
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(c1)nc1n2CCCCC1
InChIKey: TYXYMRMVRYSATG-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 3.69, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): N#Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1S(=O)(=O)Cc1ccccc1
InChIKey: KBFRYZAVSLGLKQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.31, ALogP 2.35, HBA 7, HBD 0, PSA 144.21, QED 0.6
Compound (SMILES): CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
InChIKey: TUEWQXNXQFRUTK-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 460.44, ALogP -2.5, HBA 10, HBD 5, PSA 195.53, QED 0.29
Compound (SMILES): COc1cccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c12
InChIKey: AAEYKBMFOXEUJY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.39, ALogP 3.68, HBA 4, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): CCNC(C)(C)[C@@H](SS)c1ccc(Br)cc1
InChIKey: XZFAEKDEAQZKCN-NSHDSACASA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.32, ALogP 4.46, HBA 3, HBD 2, PSA 12.03, QED 0.61
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCOCC1
InChIKey: KMIPWJVRZJVEDC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.49, ALogP 2.92, HBA 7, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): O=C(CSc1nnc(COc2cccc3cccnc23)o1)N1CCCC1
InChIKey: RPETYQGPPJYDRD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 370.43, ALogP 2.91, HBA 7, HBD 0, PSA 81.35, QED 0.62
Compound (SMILES): CN1CCN(C2(CNC(=O)c3ccc([N+](=O)[O-])cc3)CCCCC2)CC1
InChIKey: CZISWAXVKJTPDY-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 = 794328.2 nM (pChEMBL 3.0999999046325684)
Descriptors: MW 360.46, ALogP 2.27, HBA 5, HBD 1, PSA 78.72, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C
InChIKey: ZBDOGPVNOUJXPV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 352.43, ALogP 2.99, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1
InChIKey: HBTZAEPVILFNOY-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 406.49, ALogP 1.71, HBA 5, HBD 1, PSA 78.41, QED 0.7
Compound (SMILES): O=C1CC(Nc2ccccc2)C(=O)N1c1ccc(N2CCOCC2)cc1
InChIKey: DTCBCHVQCKOSRL-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 351.41, ALogP 2.27, HBA 5, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CCCCn1cnc2c3ccccc3nc-2c1O
InChIKey: KNGNWLGPCIAAMM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.29, ALogP 3.04, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): CCN(C(=O)c1cc2c(s1)-c1ccccc1OC2)c1cc(OC)ccc1OC
InChIKey: BZGZWERKDCEUFK-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 395.48, ALogP 4.99, HBA 5, HBD 0, PSA 48, QED 0.61
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-OYLFJNDKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2cc(C)n(C3CC3)c2C)C1=O
InChIKey: KIJSTBRALFURFG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 397.45, ALogP 3.62, HBA 4, HBD 1, PSA 71.41, QED 0.6
Compound (SMILES): Cc1cc(C)c2c(=O)c(/C=C3\NC(=S)NC3=O)coc2c1
InChIKey: IEPWWXLQPUVRHV-YHYXMXQVSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pathway in Fluorescent format. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 300.34, ALogP 1.76, HBA 4, HBD 2, PSA 71.34, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1NC(=O)c1nsc2ccccc12
InChIKey: XMLNDCZURFXIJY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.56, ALogP 4.96, HBA 5, HBD 1, PSA 65.54, QED 0.45
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)cc(Br)c1O
InChIKey: DEUDULKTZVABMC-IZZDOVSWSA-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 367.2, ALogP 1.93, HBA 5, HBD 1, PSA 82.79, QED 0.65
Compound (SMILES): Cc1oc2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2c1C(=O)OC(C)C
InChIKey: PPQGZKJZVGIVMQ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 424.48, ALogP 4.66, HBA 6, HBD 1, PSA 98.5, QED 0.47
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3nnnn3-c3ccccc3)C2=O)cc1
InChIKey: ZZXJDEDVXITWAQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.44, ALogP 2.49, HBA 8, HBD 0, PSA 90.21, QED 0.59
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: AENXWVPAVOKAAI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.46, ALogP 3.23, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): O=c1c2cc(Br)ccc2nc(-c2ccc(Cl)cc2)n1O
InChIKey: OENFCAWDDXYZBR-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.59, ALogP 3.72, HBA 4, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): C=CCc1cc(Cl)ccc1OCCn1ccnc1.O=C(O)C(=O)O
InChIKey: ZCJVCLWYHQDCAQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 262.74, ALogP 3.34, HBA 3, HBD 0, PSA 27.05, QED 0.75
Compound (SMILES): Nc1c(-c2nc(-c3ccc(Cl)cc3)no2)nnn1-c1ccc(C(F)(F)F)c(Cl)c1
InChIKey: JPAHIDXXZLDBMW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 441.2, ALogP 4.89, HBA 7, HBD 1, PSA 95.65, QED 0.49
Compound (SMILES): O=c1c2ccccc2nc2n1C(CSCc1ccc(Cl)cc1)CS2
InChIKey: XXZNPEFTVPSLQG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.92, ALogP 4.63, HBA 5, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): Cc1ccc(OCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1C
InChIKey: MVWQEDPUGDHBLH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.41, ALogP 2.02, HBA 6, HBD 2, PSA 107.72, QED 0.73
Compound (SMILES): O=C(NC(=S)N1CCCC(C(F)(F)F)C1)c1ccc(F)cc1
InChIKey: ONCZANNOYOEJAZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.34, ALogP 3.11, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1cc2ccccc2oc1=O
InChIKey: QQMZGVMLKNOZHV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.36, ALogP 3.76, HBA 6, HBD 0, PSA 69.4, QED 0.42
Compound (SMILES): Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccccc3C(F)(F)F)c2n1
InChIKey: NFEMHWGKIMYZJN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.31, ALogP 3.92, HBA 4, HBD 1, PSA 59.29, QED 0.69
Compound (SMILES): CCOC(=O)NC(c1ccc(C(C)C)cc1)C(Cl)(Cl)Cl
InChIKey: SAKQJXCZZBGWHS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.66, ALogP 4.97, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): NP(=O)(OCC(F)(F)F)Oc1cccc2ccccc12
InChIKey: ALSXCSXMEYZOQZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 305.19, ALogP 3.86, HBA 3, HBD 1, PSA 61.55, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)cn(Cc3ccccc3)c2=O)cc1
InChIKey: SMEUEHWRXKXRGO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.46, ALogP 3.31, HBA 4, HBD 1, PSA 68.17, QED 0.75
Compound (SMILES): COc1ccc(C(=O)COC(=O)COc2ccc(C)c(C)c2)cc1
InChIKey: WEQUTVSAIHXIJA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.36, ALogP 3.12, HBA 5, HBD 0, PSA 61.83, QED 0.58
Compound (SMILES): COc1cccc(NC(N=C(S)Nc2ccc(C)cc2C)=Nc2nc(C)cc(C)n2)c1
InChIKey: JICIEZOPVZILIS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.57, ALogP 5.22, HBA 4, HBD 3, PSA 83.79, QED 0.3
Compound (SMILES): Cc1ccc2ccccc2c1COC(=O)c1nonc1N
InChIKey: XJYJNVYGQVMKDM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.29, ALogP 2.47, HBA 6, HBD 1, PSA 91.24, QED 0.74
Compound (SMILES): Cc1cc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n2c2ccccc12
InChIKey: JTJIYCUEECXILO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 404.52, ALogP 1.93, HBA 7, HBD 0, PSA 84.64, QED 0.62
Compound (SMILES): CCOc1ccccc1C1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1
InChIKey: HEPOAYPHPZOHIU-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 414.46, ALogP 4.14, HBA 5, HBD 0, PSA 59.08, QED 0.59
Compound (SMILES): COC(=O)c1cc(NC(=O)C2CC=CCC2C(=O)O)cc(C(=O)OC)c1
InChIKey: ZHGKNVQOCHEZKF-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 = 28620 nM (pChEMBL 4.539999961853027)
Descriptors: MW 361.35, ALogP 1.87, HBA 6, HBD 2, PSA 119, QED 0.61
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N3CCCC(C)C3)ccc12
InChIKey: HSBQDORLZAYCFS-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 315.37, ALogP 2.74, HBA 4, HBD 0, PSA 59.75, QED 0.82
Compound (SMILES): CNc1ccnc(-c2ccccc2C(F)(F)F)n1
InChIKey: YWMAXDMCZCOQKC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.23, ALogP 3.2, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1F)c1oc2ccccc2c1NC(=O)c1c(F)cccc1F
InChIKey: RQAZZIPPPOTVFG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.35, ALogP 5.35, HBA 3, HBD 2, PSA 71.34, QED 0.48
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCN3CCCC3)c(C)o2)cc1
InChIKey: OCGTVCZKFFSZDJ-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 389.52, ALogP 2.42, HBA 5, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): CCC1CCCCN1CCNC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: XLQFAQQLUIJNFN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.4, ALogP 2.99, HBA 4, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(-n2nnnc2-c2ccccc2)cc1
InChIKey: QYEKBWOTNYGGKS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.25, ALogP 2.24, HBA 6, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1
InChIKey: HEYCRCGXZANZHI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.51, ALogP 2.91, HBA 5, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(Br)c1
InChIKey: SVOUKSCRRNDYMR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 439.33, ALogP 3.29, HBA 6, HBD 0, PSA 68.2, QED 0.52
Compound (SMILES): O=C(CN1C(=O)CN=C(c2ccccc2)c2ccccc21)NCc1ccco1
InChIKey: DHZTWEGJJVCVDR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.41, ALogP 2.78, HBA 4, HBD 1, PSA 74.91, QED 0.75
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(CC(=O)Nc3cccc4ccccc34)CC2)c1
InChIKey: FLTWRWRVUAWUBO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.54, ALogP 3.69, HBA 5, HBD 2, PSA 79.9, QED 0.58
Compound (SMILES): CCCCN=C(S)NNC(=O)c1cc(C)on1
InChIKey: OZAOXMFUOQKQAI-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 256.33, ALogP 1.3, HBA 4, HBD 3, PSA 79.52, QED 0.25
Compound (SMILES): O=C1C2CCCN2C(c2cccnc2)N1c1nccs1
InChIKey: QSMKITWZKQJBGZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.36, ALogP 2.05, HBA 5, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: RFBBOBSBWFQMJH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.41, ALogP 1.68, HBA 6, HBD 1, PSA 94.17, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)c1ccccc1S2
InChIKey: UBWCPAIGKBJGSR-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.91, ALogP 5.97, HBA 4, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): COCCNC(=O)c1c(N)n(-c2cccc(C)c2)c2nc3ccccc3nc12
InChIKey: WMFQGUBIGXNWCO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 2.84, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): CCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1C
InChIKey: OYXKZDGDAHUXHC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.84, ALogP 4.84, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: MTBZEEOTEBZMEL-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 369.38, ALogP 2.63, HBA 5, HBD 1, PSA 101.78, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1
InChIKey: USJDTLDNTAUNJL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 544.63, ALogP 5.17, HBA 9, HBD 2, PSA 115.69, QED 0.19
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: XDPNBVPBVXOPDE-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.37, ALogP 3.14, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)c3ccco3)CC2)cc1
InChIKey: YALGGFXFIBVQKV-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 425.55, ALogP 4.03, HBA 6, HBD 1, PSA 57.95, QED 0.62
Compound (SMILES): CN(CCOc1ccc(Cl)cc1)CC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: WXORXXBRAYWGEW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.8, ALogP 4.19, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): COc1cccc(C(=O)CSc2nnnn2C)c1
InChIKey: FNBYBHYGPUHWGT-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 264.31, ALogP 1.19, HBA 7, HBD 0, PSA 69.9, QED 0.6
Compound (SMILES): Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2nc3c(cc12)CCCC3
InChIKey: IDNTXHAFCJOSPE-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 367.43, ALogP 3.69, HBA 7, HBD 1, PSA 107.83, QED 0.32
Compound (SMILES): Cc1cc(O)c(C(c2ccccc2)N2CCC(C)CC2)c(=O)n1Cc1ccco1
InChIKey: GFOFJHZSFKLAAP-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 392.5, ALogP 4.32, HBA 5, HBD 1, PSA 58.61, QED 0.7
Compound (SMILES): O=S1(=O)CC(O)C(N=Nc2c(O)n(Cc3ccccc3)c3ccccc23)C1
InChIKey: HRUKRGREPIONPY-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.45, ALogP 2.64, HBA 7, HBD 2, PSA 104.25, QED 0.67
Compound (SMILES): CCc1nnc(SCc2cccc(Cl)c2)c2cc3sccc3n12
InChIKey: DCLKCDFCWYOWHK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.91, ALogP 5.45, HBA 5, HBD 0, PSA 30.19, QED 0.45
Compound (SMILES): NC(=O)c1ccc(C(F)(F)F)n(Cc2ccc(Cl)cc2)c1=O
InChIKey: GXTNYCWWOWHQDO-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 330.69, ALogP 2.67, HBA 3, HBD 1, PSA 65.09, QED 0.94
Compound (SMILES): CCn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccc(C)cc1
InChIKey: ARUXXBNUJALWPF-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 372.93, ALogP 5.16, HBA 5, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): Cc1ccc(N2C(=O)C3CC(c4ccccc4)=C4C5C=CC(C6C(=O)N(c7ccc(C)cc7C)C(=O)C56)C4C3C2=O)c(C)c1
InChIKey: UPVNDOLEGCJHBD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10300 nM (pChEMBL 4.986999988555908)
Descriptors: MW 582.7, ALogP 6.12, HBA 4, HBD 0, PSA 74.76, QED 0.28
Compound (SMILES): CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccc(C)cc2)c1=N
InChIKey: PWIFMPSYRGQJEE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.47, ALogP 2.54, HBA 6, HBD 2, PSA 92.25, QED 0.51
Compound (SMILES): Cl.O=C(CN1CCN(c2ncccn2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: NDUFABAIWLXUDB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.59, ALogP 2.53, HBA 6, HBD 0, PSA 55.81, QED 0.57
Compound (SMILES): Cc1ccccc1OCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C
InChIKey: WJQZISPGSUGGJI-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 4273.48 nM (pChEMBL 5.369999885559082)
Descriptors: MW 462.57, ALogP 3.21, HBA 6, HBD 1, PSA 94.17, QED 0.62
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)C(C(=O)NCC3CCCO3)c3ccco3)n2)cc1OC
InChIKey: LKYPNOSPVWETQT-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 595.06, ALogP 3.67, HBA 10, HBD 1, PSA 133.84, QED 0.26
Compound (SMILES): CCc1n[nH]c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])n1
InChIKey: GZSIHVNVZJMLIM-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 337.36, ALogP 2.01, HBA 7, HBD 2, PSA 123.04, QED 0.45
Compound (SMILES): N#Cc1nc(-c2ccccc2Cl)oc1NCc1ccco1
InChIKey: MAZYZLVGXMJZLR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.72, ALogP 4.07, HBA 5, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): CC(C)c1nc2sc3c(=O)n(N)cnc3c2c2c1COC(C)(C)C2
InChIKey: IKKPPGBFNXWNMZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.44, ALogP 2.69, HBA 7, HBD 1, PSA 83.03, QED 0.69
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21
InChIKey: LUZRJRNZXALNLM-LIOBXQQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43