lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(cc1C)-c1c(ss/c1=N\c1ccc(S(N)(=O)=O)cc1)C(C)(C)N2
InChIKey: QRFDLGRLGWKKPY-QOCHGBHMSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 26082 nM (pChEMBL 4.579999923706055)
Descriptors: MW 431.61, ALogP 4.63, HBA 6, HBD 2, PSA 84.55, QED 0.58
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccncc1
InChIKey: VKDQBTIDWVLPQP-KPKJPENVSA-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 290.24, ALogP -0.22, HBA 9, HBD 1, PSA 141.09, QED 0.46
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: SFVIJKBSZIEJFW-JQIJEIRASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.48, ALogP 1.65, HBA 7, HBD 1, PSA 130.56, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/n2cnc3ccccc32)c1
InChIKey: NWCCPXKNWSXKJM-LZYBPNLTSA-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 282.26, ALogP 2.53, HBA 6, HBD 1, PSA 93.55, QED 0.45
Compound (SMILES): Cc1ccsc1/C=N\NC(=O)c1cc(C(C)(C)C)[nH]n1
InChIKey: RZOPDLQPYCWIQT-NVNXTCNLSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.39, ALogP 2.84, HBA 4, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): C=CCSc1nnc(-c2ccccc2/N=C/c2c(C)nn(-c3ccccc3)c2O)c(O)n1
InChIKey: VFQSWLOXLLXHME-ZVHZXABRSA-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 444.52, ALogP 4.47, HBA 9, HBD 2, PSA 109.31, QED 0.25
Compound (SMILES): COc1ccc(OC)c(/C(O)=C/C(=O)C(=O)Nc2cc(C)cc(C)c2)c1
InChIKey: NOERPWXOHHNEDK-BOPFTXTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.39, ALogP 3.43, HBA 5, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(Cl)s2)n(C)c1C
InChIKey: SYMZLNUWBPNEIT-SQFISAMPSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 344.85, ALogP 3.03, HBA 6, HBD 0, PSA 60.66, QED 0.8
Compound (SMILES): Cc1ccc2occ(/C=N/NC(=O)c3ccccc3C)c(=O)c2c1
InChIKey: ZGRMIECOICHCSY-KEBDBYFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.35, ALogP 3.17, HBA 4, HBD 1, PSA 71.67, QED 0.59
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1cccs1
InChIKey: YHGVHRFSRANAMU-MDWZMJQESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.36, ALogP 3.8, HBA 5, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccs2)c(C)n1-c1ccccc1
InChIKey: DYWDCGDUMACISD-XDHOZWIPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.42, ALogP 3.92, HBA 4, HBD 1, PSA 46.39, QED 0.57
Compound (SMILES): COc1ccccc1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1CC1CCCO1
InChIKey: XTOAWMVAZOOIGP-BZZOAKBMSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.52, ALogP 3.97, HBA 7, HBD 1, PSA 74.08, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cc3ccccc3nc2S)cc1
InChIKey: OTCHKWIOBAZAOG-YBFXNURJSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 337.4, ALogP 3.3, HBA 5, HBD 2, PSA 63.58, QED 0.44
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2cc(C)on2)=C(C#N)C1c1cccs1
InChIKey: QLUVKXOJOMCWIR-LVZFUZTISA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.54, ALogP 4.52, HBA 9, HBD 2, PSA 120.74, QED 0.6
Compound (SMILES): Cc1c(/N=C2\C=CC(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIKey: BPCUUELBULRONU-RELWKKBWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 343.39, ALogP 3.36, HBA 5, HBD 0, PSA 56.36, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: ACWQXWMGJQISFW-RIYZIHGNSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 299.17, ALogP 3.31, HBA 3, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2cccs2)cc1
InChIKey: MQDTWYIQCZOWAR-OQLLNIDSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.41, ALogP 3.49, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): CCOc1ccc(/N=C(\c2nn[nH]n2)c2c(O)c3ccccc3n(C)c2=O)cc1
InChIKey: LEHNSRJVCJAIDA-FXBPSFAMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.4, ALogP 2.33, HBA 8, HBD 2, PSA 118.28, QED 0.51
Compound (SMILES): CCc1ccccc1/N=C1/S/C(=C/c2ccccc2OCC(=O)N2CCOCC2)C(=O)N1C
InChIKey: BMHOXMKUSSKJLV-SFFUPWIKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.58, ALogP 3.72, HBA 6, HBD 0, PSA 71.44, QED 0.61
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CN2CCSCC2)c1
InChIKey: UWBUUMATAXXUJJ-MHWRWJLKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 323.42, ALogP 1.2, HBA 6, HBD 1, PSA 63.16, QED 0.63
Compound (SMILES): O=C(N/N=C\c1ccc(F)cc1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIKey: MFCFUHWTDAHELI-GXHLCREISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.2, ALogP 3.1, HBA 7, HBD 1, PSA 115.56, QED 0.36
Compound (SMILES): Oc1nccc(N/N=C/c2ccccc2O)n1
InChIKey: PJHOJQOXFURGQO-NTUHNPAUSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 230.23, ALogP 1.33, HBA 6, HBD 3, PSA 90.63, QED 0.55
Compound (SMILES): Cc1cc(N/N=C/c2ccc(F)cc2)nc(NCc2ccccc2)n1
InChIKey: OFVWSWOGBFORDU-LPYMAVHISA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 3.98, HBA 5, HBD 2, PSA 62.2, QED 0.53
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2=NNC(c3ccccc3)(c3ccccc3)C2)c(O)c1
InChIKey: ZTQOSHKVUPVEBA-PCLIKHOPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.47, ALogP 3.44, HBA 5, HBD 3, PSA 86.08, QED 0.45
Compound (SMILES): CCCCCCCC(=O)N/N=C(/C)c1c(O)cc(C)oc1=O
InChIKey: YTRJZQHAFGUMFA-ATVHPVEESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.38, ALogP 2.85, HBA 5, HBD 2, PSA 91.9, QED 0.44
Compound (SMILES): CC(/C=N/NC(=O)Cc1cc(O)[nH]n1)=C\c1ccccc1
InChIKey: QKUNHPLRVLQSFK-PADWXVCOSA-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 284.32, ALogP 1.86, HBA 4, HBD 3, PSA 90.37, QED 0.58
Compound (SMILES): C/C(CC1CC(C)OC1=O)=N\NC(N)=S
InChIKey: SONUJDJSQFKHDW-VZUCSPMQSA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 229.31, ALogP 0.54, HBA 4, HBD 2, PSA 76.71, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/c2ccncc2)cc1
InChIKey: PFAKSPGGEJBMEQ-OEAKJJBVSA-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 358.4, ALogP 3.41, HBA 4, HBD 2, PSA 83.45, QED 0.54
Compound (SMILES): CC(=O)/C(=N/Nc1ccccc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1
InChIKey: RTXDBIBQHCWTIW-COOPMVRXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.56, ALogP 5.16, HBA 7, HBD 1, PSA 72.17, QED 0.18
Compound (SMILES): Clc1ccc(/C=N/Nc2ccccn2)cc1
InChIKey: UJJDNCIXHPXARW-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 231.69, ALogP 3.18, HBA 3, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): Oc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: RKPVWVMSFURBEQ-DJKKODMXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.74, ALogP 3.75, HBA 5, HBD 3, PSA 77.74, QED 0.39
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(C)cc2)n(C)c1C
InChIKey: PNLUJEMBRDLUML-MSUUIHNZSA-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 318.4, ALogP 2.62, HBA 5, HBD 0, PSA 60.66, QED 0.82
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)cc1)c1c(C)nn(-c2ccccc2)c1O
InChIKey: GJKIPHXQGVFPIQ-KGENOOAVSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2154 nM (pChEMBL 5.670000076293945)
Descriptors: MW 348.41, ALogP 3.35, HBA 5, HBD 2, PSA 79.51, QED 0.56
Compound (SMILES): CCOc1cc(/C=N/n2cnnc2)ccc1O
InChIKey: HSFWYOMSBYLXGW-MKMNVTDBSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  34340 nM (pChEMBL 4.464000225067139)
Descriptors: MW 232.24, ALogP 1.26, HBA 6, HBD 1, PSA 72.53, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cccc(N2Cc3ccccc3C2)c1
InChIKey: LUYKEUCRTACKLG-CIAFOILYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3753.65 nM (pChEMBL 5.429999828338623)
Descriptors: MW 331.38, ALogP 3.56, HBA 4, HBD 1, PSA 57.84, QED 0.59
Compound (SMILES): CCc1nnc(S)n1/N=C/c1cc(OC)cc([N+](=O)[O-])c1O
InChIKey: YRQYVFWFKBBXCV-AWNIVKPZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.33, ALogP 1.63, HBA 9, HBD 2, PSA 115.67, QED 0.37
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccccc1
InChIKey: DXUUSDYANGHSQE-ZTODFXQUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.38, ALogP 1.97, HBA 4, HBD 2, PSA 79.79, QED 0.46
Compound (SMILES): CCOc1ccc(N2C(=O)CS/C2=N/NC(=O)COc2ccc3ccccc3c2)cc1
InChIKey: CGCVYHYEAGBORB-WJTDDFOZSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.51, ALogP 3.78, HBA 6, HBD 1, PSA 80.23, QED 0.57
Compound (SMILES): Cc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c(C)c1
InChIKey: RBKKKJWFRWVLQY-SRZZPIQSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.8, ALogP 4.95, HBA 3, HBD 1, PSA 37.28, QED 0.55
Compound (SMILES): COCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12
InChIKey: SCEFRSOJJXXWMU-FSJBWODESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.49, ALogP 2.88, HBA 8, HBD 2, PSA 107.42, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(/C=N/NC(=O)c3cccnc3)o2)c([N+](=O)[O-])c1
InChIKey: MUXAWCSRHIYSPW-RGVLZGJSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.33, ALogP 3.02, HBA 7, HBD 1, PSA 119.86, QED 0.41
Compound (SMILES): C(=N/Nc1ncnc2sc3c(c12)CCC3)\c1ccncc1
InChIKey: MZISCFVURKJKCP-UFWORHAWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.37, ALogP 3.02, HBA 6, HBD 1, PSA 63.06, QED 0.6
Compound (SMILES): CCc1cccc2c(-c3cs/c(=N\C)n3C)c[nH]c12
InChIKey: UAZRBDNANGNTEK-NXVVXOECSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.39, ALogP 3.33, HBA 3, HBD 1, PSA 33.08, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CCC/C2=N\OC(=O)c1ccccc1F
InChIKey: RJDBARDHVCFJQS-LVZFUZTISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.33, ALogP 3.73, HBA 4, HBD 0, PSA 47.89, QED 0.64
Compound (SMILES): O=S(=O)(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1
InChIKey: TYFHLNFSLBQEQI-HZHRSRAPSA-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 389.48, ALogP 4, HBA 4, HBD 1, PSA 63.46, QED 0.4
Compound (SMILES): O=C(N/N=C/c1cnc(N2CCCCC2)s1)c1ccc(C(F)(F)F)cc1
InChIKey: SGIKIVKAAUXJSU-SSDVNMTOSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.41, ALogP 3.92, HBA 5, HBD 1, PSA 57.59, QED 0.64
Compound (SMILES): C/C(CC(=O)NC1CCCC1)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: YDHRZXWHOKZLQY-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.81, ALogP 2.8, HBA 5, HBD 2, PSA 113.7, QED 0.46
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccco1
InChIKey: IEDGEVHDGLKXIL-FYJGNVAPSA-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 417.87, ALogP 3.89, HBA 5, HBD 2, PSA 100.77, QED 0.47
Compound (SMILES): CC(=O)c1ccc(N/N=C(/C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1
InChIKey: ALJIEVIJBAJISI-NCELDCMTSA-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 362.43, ALogP 2.97, HBA 5, HBD 2, PSA 96.91, QED 0.49
Compound (SMILES): Cc1c(/N=C(\S)N/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: VJYBNRBCZAEGCX-WVBMQZLASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.5, ALogP 3.6, HBA 7, HBD 2, PSA 106.82, QED 0.2
Compound (SMILES): CN(C)/C=N/c1c(C#N)cnn1-c1ncnc2sc(-c3ccccc3)cc12
InChIKey: FHLLSNOWUNQSQR-FSJBWODESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.45, ALogP 3.64, HBA 7, HBD 0, PSA 82.99, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)CSc1nc2ccccc2s1)c1ccco1
InChIKey: QQTALBIAEVXTTG-LICLKQGHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.42, ALogP 3.52, HBA 6, HBD 1, PSA 67.49, QED 0.44
Compound (SMILES): Sc1nnc(-c2ccccc2)n1/N=C/c1c[nH]c2ccccc12
InChIKey: FXULRNPQMDLPQY-YBFXNURJSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.39, ALogP 3.6, HBA 5, HBD 2, PSA 58.86, QED 0.45
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)c1ccncc1
InChIKey: YLSZPMKQUAIYKM-QOMWVZHYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.45, ALogP 2.54, HBA 8, HBD 0, PSA 107.92, QED 0.36
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1Cl)Nc1ccccc1
InChIKey: LUSVDTGEASQYGO-RQZCQDPDSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.17, ALogP 4.15, HBA 2, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): Cc1nc2cc(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)ccc2[nH]1
InChIKey: XSNKNCXYESTNFL-CAOOACKPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.31, ALogP 2.25, HBA 6, HBD 3, PSA 133.51, QED 0.38
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-n2nncc2C(C)(C)C)cc1
InChIKey: QIRQRJHDLZZAPU-LPYMAVHISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.43, ALogP 4.22, HBA 9, HBD 1, PSA 141.38, QED 0.36
Compound (SMILES): CC1(C)CC(=O)C(=CNc2cc(/N=C/C3=C(O)CC(C)(C)CC3=O)ccc2O)C(=O)C1
InChIKey: LGKFUGGXIBXLDV-BRJLIKDPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.5, ALogP 4.55, HBA 7, HBD 3, PSA 116.06, QED 0.28
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccncc3)cc2)n1
InChIKey: GFVMYSAHWCBGGK-WSDLNYQXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.47, ALogP 3.54, HBA 6, HBD 1, PSA 80.13, QED 0.31
Compound (SMILES): C/C(=C\C(=S)Nc1ccccc1)Nc1ccccc1
InChIKey: NDEYJZJJXSJYSF-OUKQBFOZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 268.39, ALogP 4.44, HBA 2, HBD 2, PSA 24.06, QED 0.63
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1OC
InChIKey: QBSFDYNRBULVDU-WPWMEQJKSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 438.49, ALogP 4.59, HBA 6, HBD 1, PSA 85.7, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C1\CC2CC=CC12
InChIKey: MQGJLLGDRSSQQU-NTCAYCPXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.27, ALogP 2.96, HBA 4, HBD 1, PSA 67.53, QED 0.5
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2ccc(Br)s2)[nH]n1
InChIKey: QXNPWACZJLYZLB-WLRTZDKTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.27, ALogP 2.97, HBA 7, HBD 2, PSA 71.75, QED 0.55
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIKey: NKPNHVBFTBWXHW-DHRITJCHSA-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 418.45, ALogP 3.18, HBA 6, HBD 2, PSA 101.91, QED 0.43
Compound (SMILES): CN1CCN(/C=N/c2sc3c(c2C#N)CCCCC3)CC1
InChIKey: FCMGAQVDVZZVMS-LDADJPATSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.45, ALogP 2.8, HBA 4, HBD 0, PSA 42.63, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)/C=C/Nc1ccccc1O
InChIKey: UICJUHYDBFXQQS-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 219.28, ALogP 2.93, HBA 3, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): C/C(=N/OCC(=O)Nc1ccccc1)c1cccs1
InChIKey: CWLYHECOFXRVKJ-WJDWOHSUSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 274.35, ALogP 3.13, HBA 4, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): CCc1cccc2c(/C=N/NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)c[nH]c12
InChIKey: DXOBFIGSOKZMEU-JFLMPSFJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.98, ALogP 4.95, HBA 4, HBD 3, PSA 103.42, QED 0.26
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIKey: KOXBMNHXCXHWIV-RQZCQDPDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.25, ALogP 3.34, HBA 6, HBD 1, PSA 85.19, QED 0.36
Compound (SMILES): O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1F
InChIKey: APCDYVTZQMJLCR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 262.27, ALogP 1.91, HBA 4, HBD 2, PSA 66.47, QED 0.66
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(C)cn2)cc1OC
InChIKey: PIFLDHHUVGCABF-CMDGGOBGSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 298.34, ALogP 3.22, HBA 5, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIKey: NALXJECTZSGYJG-ZVBGSRNCSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 483.16, ALogP 4.28, HBA 4, HBD 3, PSA 90.79, QED 0.44
Compound (SMILES): COc1ccc(C/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: JMOUVZGKNZAYLJ-LDADJPATSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.29, ALogP 3.35, HBA 4, HBD 1, PSA 67.76, QED 0.6
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C\c2cccc(Oc3ccccc3)c2)c1
InChIKey: KKVRXZVXWOZFBU-IWIPYMOSSA-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 359.43, ALogP 4.35, HBA 4, HBD 2, PSA 62.72, QED 0.49
Compound (SMILES): Fc1ccc(/N=c2\ssnc2Cl)c(F)c1
InChIKey: CFHBCHPPTGZOPK-WQLSENKSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.71, ALogP 3.37, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): CCN1/C(=N\N)c2cccc3cccc1c23
InChIKey: DFSVZXRNYAZIHU-SQFISAMPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 211.27, ALogP 2.3, HBA 2, HBD 1, PSA 41.62, QED 0.58
Compound (SMILES): COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C(=O)O)c1OC
InChIKey: MZOWRDVJTQNQLQ-IUXPMGMMSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.31, ALogP 2.66, HBA 9, HBD 2, PSA 166.43, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(Br)s1
InChIKey: XJIUQKPTYXEISN-VGOFMYFVSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 325.19, ALogP 4.48, HBA 4, HBD 0, PSA 55.5, QED 0.47
Compound (SMILES): O=C(N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: OHPHJCOGCSDKKA-NTFVMDSBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 553, ALogP 4.29, HBA 7, HBD 3, PSA 139.1, QED 0.16
Compound (SMILES): C/C(=N\N=C(c1ccccc1)c1ccccc1)c1cccs1
InChIKey: HULVSJVSDJNHLL-HMMYKYKNSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.42, ALogP 5.01, HBA 3, HBD 0, PSA 24.72, QED 0.48
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=N\c1ccc(N(C)C)cc1
InChIKey: XNLDSALKXMOTER-JXAWBTAJSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 296.33, ALogP 1.66, HBA 5, HBD 0, PSA 76.77, QED 0.78
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)Nc1ccccc1
InChIKey: ABYDHFCNXZFOEE-MHWRWJLKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 3.5, HBA 2, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccccn1
InChIKey: ANVFTVYZRBNRQR-YBFXNURJSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.32, ALogP 2.72, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): CCOCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: CNDMTAXTDFSRAZ-NCELDCMTSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.49, ALogP 2.75, HBA 8, HBD 0, PSA 101.75, QED 0.34
Compound (SMILES): Cc1ccc(/C=N/Nc2cccc3cccnc23)c(O)c1
InChIKey: ZBJPAPFVFRJLEQ-YBFXNURJSA-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 277.33, ALogP 3.69, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): Cc1cc(C)n(/N=C/c2cc(Cl)cc(Cl)c2O)c(=O)c1
InChIKey: WNOSYZDWVAPALN-REZTVBANSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.17, ALogP 3.36, HBA 4, HBD 1, PSA 54.59, QED 0.86
Compound (SMILES): COc1ccc(/N=C2\SC(C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1
InChIKey: XTZWMAPAKWTAHT-QOCHGBHMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.44, ALogP 3.42, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)C2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VKAJUOOPAOQEJT-LPYMAVHISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.6, ALogP 4.36, HBA 8, HBD 2, PSA 114.55, QED 0.2