lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(CSc2nc(-c3cccs3)c3c(c2C(=O)O)CCCC3)cc1
InChIKey: MSPMNEMWIHPQQP-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 406.53, ALogP 5.55, HBA 5, HBD 1, PSA 73.98, QED 0.56
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N4CCOCC4)nc32)cc1
InChIKey: CQCAVFDLBKHUFL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.48, ALogP 2.75, HBA 9, HBD 0, PSA 82.37, QED 0.5
Compound (SMILES): COc1ccccc1-c1nc(NCCc2cnc[nH]2)c2ccccc2n1
InChIKey: XAVLJFAYWPZNPS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): CCCCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCCO)c1=O
InChIKey: CIBIXJYFYPFMTN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 386.5, ALogP 2.15, HBA 6, HBD 2, PSA 92.91, QED 0.76
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4ccoc4)cc23)CC1
InChIKey: ZKVZAERYCCRXBT-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 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 294.36, ALogP 2.64, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCC2(CCN(c3ccccn3)CC2)CC1
InChIKey: WVDBMMCTLMMZAL-UHFFFAOYSA-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 309.43, ALogP 1.72, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): C=CC[C@@H]1C=C[C@H](Oc2ccc(C)cc2)[C@H](COC(=O)NCc2cccc3ccccc23)O1
InChIKey: NVFVGUCHECTBCR-NPAAKHOSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.54, ALogP 5.72, HBA 4, HBD 1, PSA 56.79, QED 0.45
Compound (SMILES): COc1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: QGPIDTWBSVGMIY-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.46, ALogP 3.09, HBA 7, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(C)c3n2)CC1
InChIKey: SCXKRSQGJNJUCC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.41, ALogP 1.01, HBA 8, HBD 0, PSA 90.94, QED 0.67
Compound (SMILES): COc1cccc(Nc2ncc3nc(CCc4ccccc4)c(=O)n(CCC#N)c3n2)c1
InChIKey: MWNXECGGOBMPBZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.48, ALogP 3.64, HBA 8, HBD 1, PSA 105.72, QED 0.46
Compound (SMILES): COc1cc2nc(Nc3cccc(C)c3)nc(N)c2cc1OC
InChIKey: YXVZAEJPJQDMKQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.36, ALogP 3.28, HBA 6, HBD 2, PSA 82.29, QED 0.77
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(C)c2n1
InChIKey: PJVPQISNRKUQRB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.35, ALogP 1.88, HBA 7, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1
InChIKey: TZXYYVHNWAKJLI-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.51, ALogP 2.99, HBA 8, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): OC[C@@H]1O[C@@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@H](O)[C@@H]1O
InChIKey: FMYZCZNCRILHGQ-LNFKQOIKSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 319.14, ALogP 1.02, HBA 5, HBD 4, PSA 98.6, QED 0.66
Compound (SMILES): O=C1/C(=C\c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5
InChIKey: WXOUFNFMPVMGFZ-DWGGKOJLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.52, ALogP 3.22, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1.Cl
InChIKey: GUGHGUXZJWAIAS-YCPWTVMKSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cc2ccccc2s1
InChIKey: RTXPUAJFUDAYTN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify activators of signal transducer and activator of transcription 1 (STAT1): luminescence-based cell-based dose response assay for STAT3 activators. (Class of assay: confirmatory) [Related pubchem assays: 1404 (Dose response counterscreen (STAT3 activators in triplicate)), 1262 (Confirmation screen (STAT1 activators in triplicate)), 1804 (Summary (STAT1 activators)), 1397 (Dose response (STAT1 activators in triplicate)), 932 (Primary screen (STAT1 activators in singlicate)), 1316 (Counterscreen (STAT3 activators in triplicate)), 1306 (Counterscreen (NF-kappaB activators in triplicate))]
Measurement: EC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 310.4, ALogP 4.76, HBA 4, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): Fc1ccc(Nc2nc(SCc3ccccc3Cl)nc3ccccc23)cc1
InChIKey: UDONNKVICKUSPV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.89, ALogP 6.46, HBA 4, HBD 1, PSA 37.81, QED 0.31
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccc(N(C)C)cc3)cc12
InChIKey: OGBDUOFXOQKFNV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.41, ALogP 3.42, HBA 5, HBD 1, PSA 50.28, QED 0.7
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4ccccc4)C3)C2)cc1
InChIKey: GRYHDPVEPHMKGD-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 3.82, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: UWFYSQMTEOIJJG-XDPPYWQRSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3OC)c2c1
InChIKey: VHVYRHXPDKAXIW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12.Cl
InChIKey: PMLZHIACTUDZQD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 594.76, ALogP 4.66, HBA 8, HBD 0, PSA 92.28, QED 0.26
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: GRJCQPUBLJCELA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.42, ALogP 4.65, HBA 6, HBD 1, PSA 65.5, QED 0.54
Compound (SMILES): COc1cccc(-c2nc(N(C)Cc3ccco3)c3ccccc3n2)c1
InChIKey: BUAZWNCFWAZJLD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 345.4, ALogP 4.53, HBA 5, HBD 0, PSA 51.39, QED 0.53
Compound (SMILES): C=CC[C@@H]1C=C[C@@H](O/N=C(/C)CCC(=O)OC[C@@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)[C@@H](CO)O1
InChIKey: ISFRADXQNXZIQU-GKCCCYNYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 577.67, ALogP 5.12, HBA 9, HBD 1, PSA 105.04, QED 0.14
Compound (SMILES): Oc1ccc2ccccc2c1/C=C\c1ccc2c(Br)cc(Br)c(O)c2n1
InChIKey: NGEIVDFIXGKIKP-VURMDHGXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.15, ALogP 6.49, HBA 3, HBD 2, PSA 53.35, QED 0.35
Compound (SMILES): C=C[C@](C)(O)CCC1C(=C)CC(OC(C)=O)C2C(C)(C)CCCC12C
InChIKey: WCNCDVQMEQJFGH-OTNIWXAGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.53, ALogP 5.04, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: CKSWJOLSMZPJMX-UFNKMUOBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 655.77, ALogP 6.63, HBA 5, HBD 0, PSA 71.85, QED 0.18
Compound (SMILES): CC1CCC2C(=O)OC(Cc3ccccc3)CN2C1c1ccc(Br)cc1
InChIKey: IDEDPGPONCPOBU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.34, ALogP 4.76, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: GQDTXJAQTYCECT-BZZCMJIQSA-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 618.73, ALogP 4.74, HBA 7, HBD 0, PSA 93.97, QED 0.27
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccccc2OC)nc2ccccc12
InChIKey: QBUYNLCTDWCHPX-UHFFFAOYSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 371.44, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): Cl.O=C1Nc2ccccc2C2(CCN(CCc3ccc(C(F)(F)F)cc3)CC2)O1
InChIKey: KRRISOFSWVKYBF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.41, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CC(C)(O)/C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C
InChIKey: NISPVUDLMHQFRQ-OJRKSADQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 514.66, ALogP 3.62, HBA 7, HBD 4, PSA 132.13, QED 0.33
Compound (SMILES): C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]43C)[C@H]1CC[C@H]2O
InChIKey: CBMYJHIOYJEBSB-OTCFHACESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.46, ALogP 3.75, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: LPFPCWVNHXSBMZ-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.45, ALogP 3.95, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=c1cnc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: JWTKKIJQUFEDJA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.4, ALogP 0.84, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): COc1cc2nc(N(C)CCCNC(=O)[C@@H]3CCCO3)nc(N)c2cc1OC
InChIKey: WNMJYKCGWZFFKR-AWEZNQCLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.46, ALogP 1.35, HBA 8, HBD 2, PSA 111.83, QED 0.65
Compound (SMILES): CCOC(=O)c1c(N)sc(C)c1-c1ccccc1
InChIKey: SXONDAWSQJWZEO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.35, ALogP 3.48, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CN(Cc1ccncc1)C2
InChIKey: RNOMAJPQAIPWGT-UHFFFAOYSA-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 311.38, ALogP 2.41, HBA 4, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)O
InChIKey: KPSRODZRAIWAKH-JTQLQIEISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.16, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1
InChIKey: OFUMMVWXZVSCDV-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  12170 nM (pChEMBL 4.914999961853027)
Descriptors: MW 332.45, ALogP 4.12, HBA 4, HBD 1, PSA 31.4, QED 0.78
Compound (SMILES): CCN(CC)CCn1c(-c2ccccc2)nc2c(N3CCOCC3)nc(C)nc21
InChIKey: BILWQMIGXVVHDY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.52, ALogP 2.98, HBA 7, HBD 0, PSA 59.31, QED 0.61
Compound (SMILES): COc1c2ccoc2nc2c(OC)c(OC[C@H](O)C(C)(C)O)ccc12
InChIKey: FGANMDNHTVJAHL-ZDUSSCGKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.37, ALogP 2.51, HBA 7, HBD 2, PSA 94.18, QED 0.71
Compound (SMILES): CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: HUAVUIOONQIXBD-CQSZACIVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 404.47, ALogP 2.96, HBA 8, HBD 1, PSA 86.86, QED 0.55
Compound (SMILES): CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCC#N)c2n1
InChIKey: YFOKHUYMZVAYLA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.35, ALogP 2.34, HBA 7, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(OC)nc32)cc1
InChIKey: MHWNSOYGUUHCHT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.4, ALogP 2.92, HBA 8, HBD 0, PSA 79.13, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)c3ccco3)cc2)nn1
InChIKey: QEBFZGXIKWLYEM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 295.3, ALogP 3, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2sc3ccccc3c21)Nc1ccccc1
InChIKey: MZGLLAUSZHFVHL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.51, ALogP 4.06, HBA 6, HBD 1, PSA 73.1, QED 0.45
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2ncnc(NC3CCNCC3)c2c1
InChIKey: LJHQKSIEWYRQNS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.39, ALogP 4.48, HBA 4, HBD 2, PSA 49.84, QED 0.71
Compound (SMILES): COc1ccccc1CCn1c(=O)c(C)nc2cncnc21
InChIKey: XCKJYMCAMOCQAN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 1.75, HBA 6, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): COc1cccc(-c2cc(N(C)Cc3ccco3)ncn2)c1
InChIKey: NPJGEKDYVYMVJK-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: FBCSCJATBWRZKW-UYCCPRBBSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 647.77, ALogP 5.36, HBA 7, HBD 0, PSA 90.31, QED 0.23
Compound (SMILES): O=c1cnc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1
InChIKey: PQXIGLSKDYHZIC-LLVKDONJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.35, ALogP 0.2, HBA 8, HBD 0, PSA 82.37, QED 0.8
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: FSZXGAJMNDZPGZ-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 458.52, ALogP 2.33, HBA 9, HBD 1, PSA 94.4, QED 0.47
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3cccnc3)n2)c1
InChIKey: CUCAHHHOAQSGHY-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 276.34, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-ZDUSSCGKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2cccnc2)c2ccccc2n1
InChIKey: KJNVNKVHKFRVIP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.37, ALogP 5.32, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc3snnc3c2)cc1
InChIKey: DBLCIFLRWXLSID-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.35, ALogP 3.54, HBA 5, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(N3CCNCC3)nc21
InChIKey: ILBSGDVIGSJDGI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.45, ALogP 0.92, HBA 9, HBD 1, PSA 94.4, QED 0.66
Compound (SMILES): CC(=O)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: ASNNYNPOUQSBOP-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.44, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1cccc(N2CCN(c3ncnc4onc(C)c34)CC2C)c1
InChIKey: HBJOFAXORFEQIO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.4, ALogP 2.95, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): COc1ccccc1-c1nc(N(C)Cc2ccco2)c2ccccc2n1
InChIKey: ASCCQZRFMQKXQB-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.4, ALogP 4.53, HBA 5, HBD 0, PSA 51.39, QED 0.53
Compound (SMILES): CCC1/C=C/C=C\CC(C)C(O)[C@@](C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)/C=C\C(=O)O[C@H]2C(C)C(CC1)O[C@]1(CCC(C)C(CC(C)O)O1)C2C
InChIKey: MNULEGDCPYONBU-GEEOYSCVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 791.08, ALogP 5.88, HBA 11, HBD 5, PSA 180.05, QED 0.22
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(C)c2n1
InChIKey: KFEHRDMGTMMUDB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.31, ALogP 1.6, HBA 6, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(C(C)(C)C)cc1
InChIKey: ORKYWVXYPKQRAD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.53, ALogP 5.43, HBA 3, HBD 2, PSA 69.22, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](c1ccccc1)[C@]1(C)C[C@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1
InChIKey: CYCMCGJPKRYQDF-PCWBSFAKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.52, ALogP 5.32, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): C[C@@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1.C[C@H](O)C(=O)O
InChIKey: QPOFIDVRLWJICD-XDELLUAHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.49, ALogP 5.43, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3ccco3)C2)C1
InChIKey: JVMFKASUWDGYBQ-NRFANRHFSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.45, ALogP 3.42, HBA 4, HBD 0, PSA 45.92, QED 0.84
Compound (SMILES): COCCNc1nc(-c2ccccc2CN(C)C)nc2ccccc12
InChIKey: ZBPXPJFIQHROPR-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.44, ALogP 3.42, HBA 5, HBD 1, PSA 50.28, QED 0.67
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2nc(Cc3ccccc3)oc2c1
InChIKey: BYLWPVVZCIGZMJ-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 489.02, ALogP 5.01, HBA 5, HBD 1, PSA 61.61, QED 0.35
Compound (SMILES): Nc1c(C(=O)Nc2cccc(Cl)c2)sc2nc3c(cc12)CN(Cc1ccccc1)CC3
InChIKey: PKDJEGNHLXCHNX-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 448.98, ALogP 5.34, HBA 5, HBD 2, PSA 71.25, QED 0.44
Compound (SMILES): COc1ccccc1CNc1cc(-c2ccc(C(=O)N(C)C)cc2)ncn1
InChIKey: GVOQMGNOGYKSCW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 3.47, HBA 5, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccccc1)c1ccc(Cl)s1
InChIKey: BMLLTCSCUGDJQB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.88, ALogP 6.37, HBA 1, HBD 1, PSA 15.79, QED 0.45
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)c1
InChIKey: GYMXMCPYKBVVEC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.41, ALogP 3.07, HBA 6, HBD 1, PSA 81.81, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)c(OC)c1
InChIKey: GFDCHLPYIZYVSJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 409.44, ALogP 2.08, HBA 6, HBD 2, PSA 98.66, QED 0.62
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccccc3)c2n1
InChIKey: PECYZRODJXBYSY-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 379.37, ALogP 3.55, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): COc1cccc(-c2nc(N3CCN(C)CC3)c3ccccc3n2)c1
InChIKey: CLCXRQAJNSINLE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.42, ALogP 3.06, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(OCc3ccccc3)nc21
InChIKey: GOYZZSUWNVDFFG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.44, ALogP 2.95, HBA 8, HBD 0, PSA 102.92, QED 0.46
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc21
InChIKey: SBZHUGLIJXRCDH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.48, ALogP 1.03, HBA 8, HBD 1, PSA 85.17, QED 0.64
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(c1ccccc1)C2
InChIKey: WAWYGFAPQWMFQR-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.4, ALogP 2.82, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CC(=O)OC1CC(OC(C)=O)[C@]2(C)C(CC(OC(C)=O)[C@]3(C)C2CC[C@@]2(C)C(c4ccoc4)C(=O)C4O[C@]432)C1(C)C
InChIKey: AKPJXLBXDLSOFY-KHXCNJAISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 570.68, ALogP 4.76, HBA 9, HBD 0, PSA 121.64, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)Oc2ccccc2)CC3)cc1
InChIKey: GLNOQSMBROGQFD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.51, ALogP 4.6, HBA 4, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): CC(C)Oc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1
InChIKey: AQFFXPQJLZFABJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.29, ALogP 3.43, HBA 4, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1OC
InChIKey: MUOITKHXCGBFTG-DHZHZOJOSA-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 446.55, ALogP 3.96, HBA 6, HBD 1, PSA 66.93, QED 0.58
Compound (SMILES): C=CCNC1=N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C(C)N1CC
InChIKey: MJEWWLHTFWBGHQ-INIZCTEOSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 381.4, ALogP 3.66, HBA 5, HBD 1, PSA 53.93, QED 0.62
Compound (SMILES): Cc1oc2ccc(O)c(CN(C)Cc3ccccc3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: CIATVCCPFKNCHK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.48, ALogP 6.35, HBA 4, HBD 2, PSA 65.71, QED 0.35
Compound (SMILES): O=C1c2ccccc2-c2onc3c(NCCO)cc(NC4CCCCC4)c1c23
InChIKey: PVXJZRKYFQOWSY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.44, ALogP 4.19, HBA 6, HBD 3, PSA 87.39, QED 0.48
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: YUUJFZVJTACOIK-LJQANCHMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.48, ALogP 3.78, HBA 8, HBD 1, PSA 91.16, QED 0.5
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N(C)C)nc21
InChIKey: BADMDOAYLONEBL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.43, ALogP 1.68, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): C[C@@]1([C@@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)C[C@H]1CCO
InChIKey: JWVBPTAJRFOORT-IEZKXTBUSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.48, ALogP 4.66, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3ccccc3C(F)(F)F)cc12
InChIKey: YMLRNFFNEOHKFO-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.37, ALogP 3.86, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): O=C1C(O)=C(Cc2ccccc2)C(=O)c2ccccc21
InChIKey: DAFZNKDZHABMQJ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.28, ALogP 3.12, HBA 3, HBD 1, PSA 54.37, QED 0.91
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: ULCSMRRYGCVUOV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.87, ALogP 3.95, HBA 8, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): CCN1CCCC1Cn1c(-c2ccccc2)nc2c(NCc3ccccc3)nc(C)nc21
InChIKey: IZFQMBYVOBQEAY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.57, ALogP 4.9, HBA 6, HBD 1, PSA 58.87, QED 0.46