lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCC/C(=N\NC(=O)c2ccc(COc3ccccc3-c3ccccc3)cc2)C1
InChIKey: SJFDEILWVOQISS-HPNDGRJYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.49, ALogP 5.16, HBA 4, HBD 1, PSA 67.76, QED 0.57
Compound (SMILES): O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1ccccc1C(=O)O
InChIKey: CZMOZOSYUPLWGS-LGJNPRDNSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.96, ALogP 4.68, HBA 6, HBD 2, PSA 96.58, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nn3c2nc2c(c3=O)CCCC2)cc1
InChIKey: FUJQEWDOUPMCMC-MOSHPQCFSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 388.41, ALogP -0.33, HBA 8, HBD 3, PSA 148.54, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=N/NC2=NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)cc1
InChIKey: MTNRFOBQHKYXHD-XAJBPTSZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.44, ALogP 3.25, HBA 7, HBD 1, PSA 100.2, QED 0.36
Compound (SMILES): COc1ccc(/N=C/c2[nH]c3ccccc3c2O)cc1
InChIKey: BKDDBUVLFGHNRQ-LICLKQGHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.3, ALogP 3.63, HBA 3, HBD 2, PSA 57.61, QED 0.71
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1nccs1
InChIKey: RPRCLWZSHQECQD-CXUHLZMHSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 254.31, ALogP 3.75, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N/C(=O)/C=C/c1ccccc1
InChIKey: KXZIXKYEEVRXDU-DOLMHXINSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.54, ALogP 3.15, HBA 8, HBD 0, PSA 104.26, QED 0.23
Compound (SMILES): CSC(=N/c1cc(Cl)ccc1Cl)/C(C#N)=C(/O)c1ccco1
InChIKey: QRTMLZBAAXCPBF-AZWZYTMCSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 353.23, ALogP 5.47, HBA 5, HBD 1, PSA 69.52, QED 0.34
Compound (SMILES): COc1cc(/C=N/N2C(C)CCCC2C)cc(OC)c1O
InChIKey: CVZVLRVUYJAWQL-LICLKQGHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 3.01, HBA 5, HBD 1, PSA 54.29, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIKey: GAUVTANYBPNLLZ-XDHOZWIPSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6033 nM (pChEMBL 5.21999979019165)
Descriptors: MW 296.37, ALogP 4.13, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): Cc1c(/C=N/NC(=O)CNc2ccccc2)c2ccccn2c1C(=O)c1ccncc1
InChIKey: XSZMYOVFHAJWPS-JFLMPSFJSA-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 411.47, ALogP 3.44, HBA 6, HBD 2, PSA 87.86, QED 0.28
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2/N=C/c2ccc(OC(F)F)cc2)c1
InChIKey: FEZQJQYGUUTAJJ-YDZHTSKRSA-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 481.55, ALogP 3.75, HBA 8, HBD 1, PSA 89.68, QED 0.37
Compound (SMILES): COc1cc(/C=N/N=C(/Nc2ccc(C)cc2)c2nc3ccccc3s2)ccc1O
InChIKey: MJFBWLLCCXNNPW-ZVHZXABRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.51, ALogP 5.21, HBA 6, HBD 2, PSA 79.1, QED 0.27
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2sc(N)nc2C)cc1OC
InChIKey: RJMDFNRIJLNRDQ-APSNUPSMSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.37, ALogP 1.81, HBA 7, HBD 2, PSA 98.83, QED 0.65
Compound (SMILES): C/C(=N\Nc1ccccn1)c1ccc(N2CCOCC2)cc1
InChIKey: JJXWUNMHOADVIX-XMHGGMMESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.37, ALogP 2.75, HBA 5, HBD 1, PSA 49.75, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)(O)O
InChIKey: DIKNODRHCJDXDE-MYHMWQFYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 308.26, ALogP 3.85, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Cc1sc2ncnc(N/N=C/c3ccc(O)cc3)c2c1C
InChIKey: MLFZDXGVWPRDOG-CNHKJKLMSA-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  37560 nM (pChEMBL 4.425000190734863)
Descriptors: MW 298.37, ALogP 3.46, HBA 6, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccccc1OCCOc1ccccc1
InChIKey: GDDJGZFFQKOHKD-NHFJDJAPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.52, ALogP 3.74, HBA 6, HBD 1, PSA 72.39, QED 0.31
Compound (SMILES): COC(=O)Cc1nn(-c2nc3ccccc3s2)c(O)c1/C(C)=N/c1ccccc1
InChIKey: LJQKRJPOIQOOQR-LPYMAVHISA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.47, ALogP 4.04, HBA 8, HBD 1, PSA 89.6, QED 0.4
Compound (SMILES): COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(c3ccc(OC)cc3)C(=S)N/2c2ccc(N(C)C)cc2)cc1
InChIKey: OFQDDTLVBDRDIE-BUKSSGJPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 565.7, ALogP 6.85, HBA 7, HBD 0, PSA 62.13, QED 0.22
Compound (SMILES): CCCOc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])c(OCCC)c1
InChIKey: IXEWTOMGRFTTGX-XSFVSMFZSA-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 357.41, ALogP 4.62, HBA 6, HBD 1, PSA 85.99, QED 0.38
Compound (SMILES): CO.COc1ccc(C(=O)Nc2ccc(/C(C)=N/NC(=O)c3ccccc3O)cc2)cc1OC
InChIKey: NIIFZOPOJQBTOO-UUXIZDQESA-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 433.46, ALogP 3.82, HBA 6, HBD 3, PSA 109.25, QED 0.39
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(Br)s1
InChIKey: ULLAGOIATKMUCU-LZYBPNLTSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.28, ALogP 4.96, HBA 5, HBD 1, PSA 37.28, QED 0.53
Compound (SMILES): Cn1c(SCC(=O)N/N=C/C=C\c2ccco2)nc2ccccc21
InChIKey: IHJRLNBTPLXJDI-KZZJTBKTSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.41, ALogP 3.07, HBA 6, HBD 1, PSA 72.42, QED 0.43
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1cc(Cl)ccc1O
InChIKey: NBDXUAUEIZTLKS-LNKIKWGQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.68, ALogP 0.7, HBA 8, HBD 2, PSA 135.54, QED 0.47
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3ccc4c(c3)OCO4)[nH]n2)ccc1O
InChIKey: FYLFTMDKLBRQMA-AWQFTUOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.36, ALogP 2.28, HBA 7, HBD 3, PSA 118.06, QED 0.46
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: KECLCPYFZQPJQX-FSJBWODESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.41, ALogP 3.73, HBA 7, HBD 2, PSA 127.2, QED 0.34
Compound (SMILES): COc1ccc2cc(/C=N/NC(=O)c3ccc(CN(c4ccc(C)c(C)c4)S(C)(=O)=O)cc3)c(Cl)nc2c1
InChIKey: KACUWYOZYFOQBA-OKCVXOCRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 551.07, ALogP 5.24, HBA 6, HBD 1, PSA 100.96, QED 0.18
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cccnc1
InChIKey: DSNVGTOOEYTJFH-YBFXNURJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.31, ALogP 3.01, HBA 6, HBD 1, PSA 110.63, QED 0.44
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1ccc(O)c(O)c1O
InChIKey: NMXNPWKITYWSKN-FYJGNVAPSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.49, ALogP 0.91, HBA 8, HBD 4, PSA 148.76, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(O)c1
InChIKey: XQOKEALRIAEASJ-XDHOZWIPSA-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 323.4, ALogP 3.56, HBA 5, HBD 3, PSA 76.54, QED 0.48
Compound (SMILES): C=CC/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1
InChIKey: OMFKIZFFLMXWCJ-YOLTYTDCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.36, ALogP 2.24, HBA 6, HBD 2, PSA 70.11, QED 0.51
Compound (SMILES): O=C(Cc1cccs1)N/N=C/C=C/c1ccco1
InChIKey: HTQHGHNAJKTWPN-QGUONYHJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.32, ALogP 2.7, HBA 4, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): N#C/C(=C(/O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1nc2ccccc2[nH]1
InChIKey: JICXZFARRJOTLN-UZYVYHOESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.63, ALogP 5.9, HBA 8, HBD 2, PSA 103.41, QED 0.2
Compound (SMILES): O=[N+]([O-])c1ccc(/N=C/c2sc3ccccc3c2O)cc1
InChIKey: NURSQFREWRXRAM-CXUHLZMHSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 298.32, ALogP 4.27, HBA 5, HBD 1, PSA 75.73, QED 0.45
Compound (SMILES): CCCOc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)c(OCCC)c1.O=S(=O)(O)O
InChIKey: RXAKGDOHRJOIKW-UNLLECTCSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.42, ALogP 4.41, HBA 5, HBD 2, PSA 80.15, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(/N=C/c2c(O)c(C(=O)Nc3ccccc3)cc3ccccc23)cc1
InChIKey: MUWJDZHXKYTBCX-JVWAILMASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.47, ALogP 5.51, HBA 4, HBD 3, PSA 90.79, QED 0.37
Compound (SMILES): COc1cccc(/C=N/c2oc(-c3ccccc3)cc2C#N)c1O
InChIKey: JWHXCIKBJKHAJF-CIAFOILYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.33, ALogP 4.28, HBA 5, HBD 1, PSA 78.75, QED 0.73
Compound (SMILES): Cc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)o1
InChIKey: WHRQFJKTWGNDLB-RIYZIHGNSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 244.25, ALogP 2.73, HBA 4, HBD 2, PSA 74.83, QED 0.64
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=O)c2csnn2)cc1
InChIKey: GFRVDRMYBYYYSE-QPEQYQDCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 275.34, ALogP 1.37, HBA 6, HBD 1, PSA 70.48, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cccc(/N=C/C=C(\O)c2cccs2)c1
InChIKey: SQBRSLBEDICZBX-GQUDHXATSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.3, ALogP 3.96, HBA 5, HBD 1, PSA 75.73, QED 0.4
Compound (SMILES): O=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccc(O)cc1
InChIKey: NEORTTBGHKNHMJ-LPYMAVHISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.45, ALogP 4.07, HBA 6, HBD 2, PSA 79.51, QED 0.4
Compound (SMILES): Cc1oc(/C=N/NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1Br
InChIKey: NKRKMNRBJRHGIR-QGMBQPNBSA-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 493.18, ALogP 3.03, HBA 5, HBD 1, PSA 91.98, QED 0.5
Compound (SMILES): COc1ccc(NC(C)C(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1
InChIKey: WALADQCSKJDDDG-CVKSISIWSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.38, ALogP 4.99, HBA 5, HBD 2, PSA 71.95, QED 0.33
Compound (SMILES): C/C(CCC1CC(C)OC1=O)=N/Nc1nc(-c2ccccc2)cs1
InChIKey: PSAZXDUYLKEHQA-NDENLUEZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.45, ALogP 4.33, HBA 6, HBD 1, PSA 63.58, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: AOXPIPLNHJRYIZ-OVCLIPMQSA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.25, ALogP 1.66, HBA 7, HBD 1, PSA 140.63, QED 0.51
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=c1/s/c(=C\c2ccccn2)c(=O)n1-c1ccc(Cl)cc1
InChIKey: MHYIXUZXPVMJJU-IAPNOVOESA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 496.98, ALogP 4.12, HBA 6, HBD 1, PSA 91.54, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)/C=C\NCc2ccccc2)cc1
InChIKey: RLIXHJSQTFTKAI-QXMHVHEDSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 251.33, ALogP 3.48, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIKey: IEIUYVSVIFBNHQ-CXUHLZMHSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.71, ALogP 3.73, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): O=c1c2cc(-c3ccccc3)sc2ncn1/N=C/c1ccco1
InChIKey: DPTUFVUNKQQLGO-VXLYETTFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.36, ALogP 3.6, HBA 6, HBD 0, PSA 60.39, QED 0.54
Compound (SMILES): Cn1c(/C(C#N)=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc2ccccc21
InChIKey: DWRAVFZEXVWHDO-UZYVYHOESA-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 422.51, ALogP 3.7, HBA 6, HBD 1, PSA 99.22, QED 0.51
Compound (SMILES): COc1ccc(/N=C2/S/C(=C\c3cc(C)n(C)c3C)C(=O)N2CC(C)C)cc1
InChIKey: XNYRQASUNIRSTM-NFYINOHLSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.54, ALogP 4.91, HBA 5, HBD 0, PSA 46.83, QED 0.67
Compound (SMILES): O=C(Oc1oc(-c2ccco2)nc1/C=N/c1ccc(Cl)cc1)c1ccco1
InChIKey: KILYDIYOSUANGK-SRZZPIQSSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.76, ALogP 5.15, HBA 7, HBD 0, PSA 90.97, QED 0.35
Compound (SMILES): CCOc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1O
InChIKey: ROXQNGAPGNPHRB-GZTJUZNOSA-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  32550 nM (pChEMBL 4.486999988555908)
Descriptors: MW 299.33, ALogP 2.95, HBA 4, HBD 3, PSA 82.95, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)[nH]n1
InChIKey: KAKKNVZHEPGZPU-SRZZPIQSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 427.26, ALogP 3.46, HBA 5, HBD 2, PSA 96.44, QED 0.28
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)c([N+](=O)[O-])c1
InChIKey: CTGCQGJXOKAURK-YSURURNPSA-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 417.42, ALogP 3.55, HBA 6, HBD 0, PSA 106.02, QED 0.25
Compound (SMILES): CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: VXXSSODKNLNCPH-QGOAFFKASA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.44, ALogP 2.75, HBA 6, HBD 1, PSA 104.91, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1c(O)nc2ccccc2c1O
InChIKey: KSLUQJNZDPPKRL-DJKKODMXSA-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 = 2538 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.3, ALogP 2.55, HBA 5, HBD 3, PSA 94.81, QED 0.51
Compound (SMILES): COc1ccc2c(c1)-c1nc(/N=C/c3cccc(OC)c3O)sc1CC2
InChIKey: YDDRREHNYRFMBJ-SRZZPIQSSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 366.44, ALogP 4.38, HBA 6, HBD 1, PSA 63.94, QED 0.7
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: RXEIBPHYIOCQMI-YDZHTSKRSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.38, ALogP 2.98, HBA 8, HBD 1, PSA 133.02, QED 0.2
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIKey: QMWJPAAVKKHAHH-LSFURLLWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.39, ALogP 2.09, HBA 5, HBD 3, PSA 104.81, QED 0.47
Compound (SMILES): CCc1nnc(N/N=C/c2cccs2)n1N.Cl
InChIKey: NRYVCIJBHVSQRP-ICSBZGNSSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 236.3, ALogP 1.06, HBA 7, HBD 2, PSA 81.12, QED 0.47
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc3cccc(OCc4ccccc4)c3n2)cc1
InChIKey: LTXMRAGWIDQTQT-WGOQTCKBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose response counterscreen for dual activators of procaspase-3 and procaspase-7: Absorbance-based biochemical high throughput screening assay to identify activators of procaspase-3. (Class of assay: confirmatory) 
Measurement: EC50 > 85260 nM (pChEMBL 4.068999767303467)
Descriptors: MW 411.46, ALogP 4.59, HBA 5, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): COc1cc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIKey: XEXVAAYADAETLO-CVKSISIWSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 448.48, ALogP 4, HBA 7, HBD 1, PSA 95.45, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)/C=C/Nc2ccccc2C(N)=O)cc1
InChIKey: BLTYUXUZXKIRHQ-ZHACJKMWSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.33, ALogP 2.9, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): C/C(=N\c1cccc(O)c1)c1sc2ccccc2c1O
InChIKey: YCRZBJNIOJZCQY-LICLKQGHSA-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 283.35, ALogP 4.45, HBA 4, HBD 2, PSA 52.82, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2cc3cccc(OC)c3o/c2=N\c2ccc(C(=O)O)cc2)cc1OC
InChIKey: AOZMUCHAVZBQHX-FVDSYPCUSA-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 = 2097 nM (pChEMBL 5.679999828338623)
Descriptors: MW 474.47, ALogP 4.64, HBA 7, HBD 2, PSA 119.59, QED 0.4
Compound (SMILES): Clc1ccc(/C=N/Nc2nnc(-c3ncc[nH]3)c3ccccc23)cc1
InChIKey: WZDLJIGYZPNFCY-SSDVNMTOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.8, ALogP 4.12, HBA 5, HBD 2, PSA 78.85, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2cccc3ccccc23)cc1
InChIKey: OJCOCTZYGNZWLX-WPWMEQJKSA-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 423.47, ALogP 4.86, HBA 4, HBD 2, PSA 79.79, QED 0.34
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=S)NC(C)C
InChIKey: KDDKTPMPVCPGDF-OVCLIPMQSA-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 274.39, ALogP 2.68, HBA 2, HBD 3, PSA 52.21, QED 0.46
Compound (SMILES): COc1ccc(O)c(/C=N/Nc2nc3ccccc3[nH]2)c1
InChIKey: UMDHZYQJEOLTLP-CXUHLZMHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 2.72, HBA 5, HBD 3, PSA 82.53, QED 0.51
Compound (SMILES): O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1cc(-c2ccccc2)nc2ccccc12
InChIKey: HLFCFFFFSAGQJM-WGAHVHMHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.44, ALogP 5.24, HBA 5, HBD 1, PSA 97.49, QED 0.26
Compound (SMILES): COc1cccc(C(=O)/N=c2\sc3c(C)ccc(OC)c3n2C)c1
InChIKey: VGRHSQIWYCNVBM-HNENSFHCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.42, ALogP 3.31, HBA 5, HBD 0, PSA 52.82, QED 0.73
Compound (SMILES): Oc1ccc(/C=N/Nc2cccc(Cl)n2)c(O)c1
InChIKey: QIYMTKJETWAKQJ-VGOFMYFVSA-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  28960 nM (pChEMBL 4.538000106811523)
Descriptors: MW 263.68, ALogP 2.59, HBA 5, HBD 3, PSA 77.74, QED 0.45
Compound (SMILES): C/C(=N\NC(=S)Nc1ccc(C)c(C)c1)c1ccc(N2CCOCC2)cc1
InChIKey: LHKKRGHSIHBOSH-HAVVHWLPSA-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 382.53, ALogP 3.85, HBA 4, HBD 2, PSA 48.89, QED 0.48
Compound (SMILES): C=CCO/C(O)=C1\C(C)=Nc2sc(C#N)c(N)c2C1c1ccco1
InChIKey: STUUXVFGLXALOC-SFQUDFHCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.39, ALogP 4.01, HBA 7, HBD 2, PSA 104.77, QED 0.65
Compound (SMILES): CS(=O)(=O)N(CC(=O)N/N=C/c1cc2c(cc1Br)OCO2)c1ccccc1Br
InChIKey: HJTGAGYVVDTPLU-DNTJNYDQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 533.2, ALogP 2.86, HBA 6, HBD 1, PSA 97.3, QED 0.46
Compound (SMILES): O=C1C2C(C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1)C1C=CC2C12CC2
InChIKey: BAOWMYTUKUMZDC-DJKKODMXSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.34, ALogP 2.13, HBA 5, HBD 0, PSA 92.88, QED 0.28
Compound (SMILES): Brc1ccc(-c2nc(N/N=C/c3cccnc3)c3ccccc3n2)cc1
InChIKey: JBUSEXSUGVMELD-YDZHTSKRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.27, ALogP 4.9, HBA 5, HBD 1, PSA 63.06, QED 0.39
Compound (SMILES): O=C(N/N=C\c1ccc(Cl)s1)c1cccs1
InChIKey: BUGOOFSOJZTYDK-SDQBBNPISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.77, ALogP 3.23, HBA 4, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COc1ccc(/C=N/Nc2ccccn2)cc1O
InChIKey: OHDMWGYJDZWMQY-OQLLNIDSSA-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  70220 nM (pChEMBL 4.1539998054504395)
Descriptors: MW 243.27, ALogP 2.24, HBA 5, HBD 2, PSA 66.74, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1
InChIKey: GFKPOHYPSCNWCD-YBFXNURJSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.45, ALogP 1.6, HBA 7, HBD 4, PSA 139.53, QED 0.31
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: MTDUNNNMQVLSSY-XQNSMLJCSA-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 438.51, ALogP 3.93, HBA 6, HBD 1, PSA 104.91, QED 0.31
Compound (SMILES): C/C(=N/Cc1cccc(Cl)c1)c1nc(-c2ccco2)oc1O
InChIKey: DVBZMFYFRRHLDH-ZDLGFXPLSA-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 316.74, ALogP 4.3, HBA 5, HBD 1, PSA 71.76, QED 0.73
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=C(C#N)C1c1ccco1
InChIKey: ZOODMYWVZVZFRV-DARPEHSRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 483.98, ALogP 5.88, HBA 7, HBD 2, PSA 107.85, QED 0.36
Compound (SMILES): COc1cc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)ccc1O
InChIKey: LJEJOXMBOGSSEP-RCCKNPSSSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.43, ALogP 3.37, HBA 4, HBD 2, PSA 53.85, QED 0.39
Compound (SMILES): Br.CC(=O)c1cccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1
InChIKey: KKJYBBABULEAAY-DCXSSQDFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.6, ALogP 2.66, HBA 8, HBD 1, PSA 101.2, QED 0.52
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2c[nH]nc2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: NHIKNDVPVKSLFG-LSFURLLWSA-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 403.27, ALogP 4.22, HBA 4, HBD 2, PSA 79.37, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccccn1
InChIKey: BRPAABKVWTVIPX-LICLKQGHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 273.72, ALogP 2.89, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): COc1cc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)ccc1O
InChIKey: PHXRQZLBPGBHRB-CVKSISIWSA-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 511.56, ALogP 2.51, HBA 8, HBD 2, PSA 126.76, QED 0.33