lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Br)cc1/C=N/Nc1cccc(C(=O)O)c1
InChIKey: RVBCVFMKHBMCME-RQZCQDPDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.18, ALogP 3.6, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): COc1ccc2ccccc2c1/C=N/Nc1cccc(C(=O)O)c1
InChIKey: XWQDEPCVHPKUGH-UDWIEESQSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.35, ALogP 3.99, HBA 4, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)cc1[N+](=O)[O-]
InChIKey: YWYMTLFXXHJRHK-FSJBWODESA-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 455.31, ALogP 4.84, HBA 5, HBD 1, PSA 89.53, QED 0.34
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1sccc1C
InChIKey: ASVULYVVYQJTBX-NTUHNPAUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.38, ALogP 3.19, HBA 4, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): C=C(C)/C=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: VWHVQTNFQVDHLS-LFIBNONCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.48, ALogP 1.56, HBA 5, HBD 2, PSA 83.03, QED 0.47
Compound (SMILES): Br.COc1ccc(/C=N/Nc2nc(C(=O)O)cs2)cc1
InChIKey: IKRGYAPDRKPQOI-AWFSDRIXSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 277.31, ALogP 2.3, HBA 6, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): Oc1c(/C=N/Nc2cccc3cccnc23)ccc2ccccc12
InChIKey: NCWZBKKOWLSMFW-LPYMAVHISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.36, ALogP 4.54, HBA 4, HBD 2, PSA 57.51, QED 0.43
Compound (SMILES): CC(/C=N/Nc1n[nH]c2c3ccccc3nc-2n1)=C\c1ccco1
InChIKey: RCVZOEQTPMVENK-SLCIPMMZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 3.55, HBA 6, HBD 2, PSA 91.99, QED 0.44
Compound (SMILES): COc1cc(/C=N/NC(=S)NC(C)C)ccc1OCC(=O)Nc1c(C)cc(C)cc1C
InChIKey: BUFNFIBEDSOZAM-WYMPLXKRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.59, ALogP 3.84, HBA 5, HBD 3, PSA 83.98, QED 0.33
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(/C(C)=N\NC(=O)c2ccc(C)s2)c1
InChIKey: MTTSOESQIKQVMS-HMAPJEAMSA-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 371.51, ALogP 4.59, HBA 4, HBD 2, PSA 70.56, QED 0.55
Compound (SMILES): O=C1C(/C=N/CC2CCCO2)=C(O)c2ccccc21
InChIKey: ZJGXPUBBMGFFPC-CXUHLZMHSA-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 257.29, ALogP 2.4, HBA 4, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1cccc2cccnc12
InChIKey: GZXIMEODXPUQAW-CIAFOILYSA-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 319.36, ALogP 3.07, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): CCC(O)(CC)C(=O)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: BUFRZQLWLYJKMY-FRKPEAEDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.09, ALogP 2.92, HBA 4, HBD 3, PSA 81.92, QED 0.52
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c(C)c1
InChIKey: JXDXPSCPSIMZHZ-XTCLZLMSSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 494.59, ALogP 3.85, HBA 5, HBD 1, PSA 109.74, QED 0.58
Compound (SMILES): COc1cc(/C=N/NC(=O)/C(O)=C\C2=NC3(CCCC3)Cc3ccccc32)ccc1O
InChIKey: FRHUEAGDXHKNBR-ROJRZLEPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.48, ALogP 3.65, HBA 6, HBD 3, PSA 103.51, QED 0.3
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccc(O)c(O)c1
InChIKey: KSLXZVZLLJCENW-QGMBQPNBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.33, ALogP 1.63, HBA 5, HBD 2, PSA 90.2, QED 0.38
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cccc(Cl)c2Cl)no1
InChIKey: BKMNQBJIZQQZOH-GIDUJCDVSA-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 298.13, ALogP 3.05, HBA 4, HBD 1, PSA 67.49, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C(=O)N/N=C/c1cc(C)n(-c2ccc(C)cc2)c1C
InChIKey: UBNIEWJAJMIGNS-DHRITJCHSA-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 438.92, ALogP 4.15, HBA 5, HBD 2, PSA 84.72, QED 0.36
Compound (SMILES): COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccccc1
InChIKey: WUCYMUBDBVXQDU-HZHRSRAPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.48, ALogP 3.54, HBA 6, HBD 1, PSA 94.06, QED 0.27
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)C1CC1(c1ccccc1)c1ccccc1
InChIKey: KISNQLLWPPTQMN-NQOJKJTGSA-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 366.46, ALogP 4.81, HBA 2, HBD 1, PSA 41.46, QED 0.49
Compound (SMILES): COc1ccc(/C=N/Nc2ncc(-c3ccccc3)cn2)c(OC)c1
InChIKey: OXMMPHGUUZZCMF-LPYMAVHISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.38, ALogP 3.61, HBA 6, HBD 1, PSA 68.63, QED 0.55
Compound (SMILES): O=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2ccccc2O)cc1
InChIKey: RVAWLGYNVOGSQE-KEBDBYFISA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 413.41, ALogP 1.8, HBA 8, HBD 3, PSA 134.16, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NN(CCO)/C(=N\c3ccc(OC(F)(F)F)cc3)SC2)cc1
InChIKey: FMONCIPFYLGQLL-OQKWZONESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.4, ALogP 3.93, HBA 7, HBD 1, PSA 100.56, QED 0.54
Compound (SMILES): O=C(N/N=C/C=C\c1cccc([N+](=O)[O-])c1)c1cccnc1
InChIKey: RVJUPELEUGPWTK-OWTCCTNOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.29, ALogP 2.42, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): O=C(CC1S/C(=N\c2ccccc2F)N(CCN2CCOCC2)C1=O)Nc1ccc(F)cc1F
InChIKey: QUZDAUXLZDTLIB-NFFVHWSESA-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 492.52, ALogP 3.4, HBA 6, HBD 1, PSA 74.24, QED 0.64
Compound (SMILES): N#Cc1cc(Br)ccc1/N=C1\CCCN1c1ccccc1
InChIKey: AWAWFSXKEDAMLE-LVZFUZTISA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.22, ALogP 4.65, HBA 2, HBD 0, PSA 39.39, QED 0.8
Compound (SMILES): O=C(N/N=C/C=C/c1ccco1)c1cccc([N+](=O)[O-])c1
InChIKey: CJWSMGMNQHPJLV-JFNDZESESA-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 285.26, ALogP 2.62, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(-c3ccccc3)cc2)cc1.O=S(=O)(O)O
InChIKey: RAVGEICABXGSOK-UNLLECTCSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 316.36, ALogP 4.5, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): Br.COc1ccc(/N=C/C=C2/C=C(c3ccccc3)OC(C)(C)O2)cc1
InChIKey: OZMZYULOGKLHNU-LMSAAKLUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.4, ALogP 5.11, HBA 4, HBD 0, PSA 40.05, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3nn(C)cc3Cl)cc2)cc1
InChIKey: BFRAZHCGQQQFSF-SRZZPIQSSA-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 432.89, ALogP 2.91, HBA 7, HBD 1, PSA 102.65, QED 0.37
Compound (SMILES): Oc1ccccc1/C=N/c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: ZBQBTXMGTASJET-FYJGNVAPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.36, ALogP 4.69, HBA 3, HBD 2, PSA 61.27, QED 0.54
Compound (SMILES): COc1ccc(/N=C(\C)C2=C(O)c3ccccc3C2=O)cc1
InChIKey: RLTDICOIKFBNMT-YBFXNURJSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.32, ALogP 3.95, HBA 4, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1c(F)cccc1F
InChIKey: GWNNZQSFEKYADA-UUYOSTAYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.36, ALogP 4.05, HBA 6, HBD 0, PSA 85.04, QED 0.33
Compound (SMILES): C/C(CC(=O)NCc1ccc(F)cc1)=N\NC(N)=S
InChIKey: WJPGAEPAUUIKPT-LZYBPNLTSA-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 282.34, ALogP 1.04, HBA 3, HBD 3, PSA 79.51, QED 0.43
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2-c2cc(C)[nH]n2)cc(OC)c1OC
InChIKey: SSZDDSLJVQZUQO-CAOOACKPSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.43, ALogP 2.17, HBA 9, HBD 2, PSA 99.44, QED 0.51
Compound (SMILES): COc1cc(/C=N/NC(=O)c2c(C)nc3ccc(Cl)cn23)cc(OC)c1OC
InChIKey: IZOCRZLYKJPIRD-ZVBGSRNCSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 29045 nM (pChEMBL 4.539999961853027)
Descriptors: MW 402.84, ALogP 3.09, HBA 7, HBD 1, PSA 86.45, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1Cl)Nc1ccccc1
InChIKey: GJPJCLVSUVWDFH-RQZCQDPDSA-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 308.17, ALogP 4.15, HBA 2, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(CNC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BJWONPQIIOGGNY-UDWIEESQSA-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 372.45, ALogP 3.38, HBA 5, HBD 2, PSA 88.79, QED 0.34
Compound (SMILES): O=C(Cn1cnc2ccccc21)N/N=C/C(Br)=C/c1ccccc1
InChIKey: POVNBUJGQZVBBA-AWTHELJJSA-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 383.25, ALogP 3.57, HBA 4, HBD 1, PSA 59.28, QED 0.54
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccc(O)cc3)ccc21
InChIKey: YLEJAJAJEBXBEW-OEAKJJBVSA-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 357.41, ALogP 4.28, HBA 4, HBD 2, PSA 66.62, QED 0.42
Compound (SMILES): CCOC(=O)Cc1csc(N/N=C/c2ccccc2)n1
InChIKey: HYCVXYSPKQNDFC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.36, ALogP 2.69, HBA 6, HBD 1, PSA 63.58, QED 0.5
Compound (SMILES): O=C(Oc1ccc(/C=N/n2cnnc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: NACXBMVHMJQKLP-DJKKODMXSA-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 337.3, ALogP 2.29, HBA 8, HBD 0, PSA 112.51, QED 0.23
Compound (SMILES): Oc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1O
InChIKey: DUNMUAQOTAOVLM-VIZOYTHASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.33, ALogP 1.81, HBA 5, HBD 4, PSA 89.77, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cccc([N+](=O)[O-])c1
InChIKey: XJMCDDKGDPQJEK-OQLLNIDSSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2c[nH]c3ccccc23)n1
InChIKey: CEGFJRNYMWHXAD-RQZCQDPDSA-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 265.32, ALogP 3.02, HBA 4, HBD 2, PSA 65.96, QED 0.56
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc(Br)c1O
InChIKey: PSHKEXULRAAQPB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.25, ALogP 3.09, HBA 6, HBD 2, PSA 89.38, QED 0.57
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccncc2)cc1
InChIKey: JOBNPYGSYSOBAN-ODYMTFIRSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.44, ALogP 3.01, HBA 5, HBD 2, PSA 92.68, QED 0.36
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1
InChIKey: FIMAZZPSKRPBJT-CIAFOILYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.38, ALogP 3.48, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)ccc1O
InChIKey: NKGQBBLXXMEKLM-OEAKJJBVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.59, ALogP 4.14, HBA 8, HBD 2, PSA 104.12, QED 0.38
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(N)=S
InChIKey: XCICCEPDNVVCFU-OMCISZLKSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 319.22, ALogP 2.53, HBA 3, HBD 3, PSA 79.51, QED 0.45
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIKey: IWLRHVOMDRXXQP-AJBULDERSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 551.63, ALogP 5.11, HBA 7, HBD 2, PSA 114.68, QED 0.2
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(=O)C1CC1(C)c1ccccc1
InChIKey: CCYDCULYFMGQFW-RWCCFGFOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.42, ALogP 4.17, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): C/C(=N\Nc1nccnc1Cl)c1ccc(O)c(C)c1
InChIKey: TWVXFJBZPYPNAJ-RQZCQDPDSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.73, ALogP 2.98, HBA 5, HBD 2, PSA 70.4, QED 0.67
Compound (SMILES): C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1
InChIKey: PFBHRRFZYBILFE-ZYXIAXNZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.45, ALogP 3.83, HBA 9, HBD 1, PSA 132.21, QED 0.25
Compound (SMILES): Clc1ccc(/C(Cc2nc3ccccc3[nH]2)=N\Nc2ccccc2)cc1
InChIKey: BNKDKWPPFOXHJE-QOMWVZHYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.85, ALogP 5.28, HBA 3, HBD 2, PSA 53.07, QED 0.38
Compound (SMILES): Oc1ccc(Cl)cc1/C=N/c1ccccc1Br
InChIKey: ZYHPAHDJDNOOHD-LZYBPNLTSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 310.58, ALogP 4.56, HBA 2, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1
InChIKey: WMTBNZIXPHFNAP-MUFRIFMGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.52, ALogP 3.25, HBA 9, HBD 3, PSA 116.66, QED 0.37
Compound (SMILES): Br.O=C(O)Cc1sc(N/N=C\c2ccccc2)nc1-c1ccccc1
InChIKey: OBLBPTFTAXMFLQ-JHMJKTBASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 3.88, HBA 5, HBD 2, PSA 74.58, QED 0.53
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1
InChIKey: JADXIQMDAAPRIP-GZTJUZNOSA-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 359.36, ALogP 3.04, HBA 6, HBD 1, PSA 114.81, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccc(F)cc4)CC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: DDJAVDROWBVAEH-UHFFFAOYSA-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 548.6, ALogP 3.18, HBA 7, HBD 2, PSA 115.89, QED 0.49
Compound (SMILES): C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)c2ccccc21
InChIKey: OCFBZBOYVGGKTJ-HNENSFHCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.92, ALogP 2.21, HBA 7, HBD 0, PSA 84.64, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1ccccc1
InChIKey: DQYNLPXKASWMSL-MHWRWJLKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.25, ALogP 2.59, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): COc1cccc(/N=C/c2c(O)oc3ccccc3c2=O)c1
InChIKey: BWTOPSVGRKPJPP-VCHYOVAHSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.29, ALogP 3.26, HBA 5, HBD 1, PSA 72.03, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(O)c(O)c2)cc1)N1CCOCC1
InChIKey: FLKYYFFVVLRAKH-XDHOZWIPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.52, ALogP 1.44, HBA 7, HBD 4, PSA 123.49, QED 0.24
Compound (SMILES): O/C(=C\C=N\c1cccc(O)c1)c1ccccc1
InChIKey: ZQKUWBFVUCLMDY-CKOAPEAFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.27, ALogP 3.69, HBA 3, HBD 2, PSA 52.82, QED 0.63
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1
InChIKey: YTQKDGBQZOOVHF-LPYMAVHISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.45, ALogP 2.98, HBA 7, HBD 1, PSA 105.66, QED 0.37
Compound (SMILES): COC(=O)/C(=C\Nc1ccccc1)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: MKWQBWMUQDOXMR-XNTDXEJSSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  6889 nM (pChEMBL 5.1620001792907715)
Descriptors: MW 365.22, ALogP 3.85, HBA 4, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): CC(=O)Nc1sc(N/N=C/c2ccccc2F)nc1-c1ccc(C)cc1
InChIKey: MRBUIBAOXPUKIE-SRZZPIQSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 4.66, HBA 5, HBD 2, PSA 66.38, QED 0.51
Compound (SMILES): CN1CCCCC/C1=N/C1=C(C#N)CCCC1
InChIKey: XKVHMXSNAAHUEQ-PEZBUJJGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.34, ALogP 3.24, HBA 2, HBD 0, PSA 39.39, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(/N=C/c2ccc(O)cc2O)cc1C
InChIKey: GSXYVHWRDWQGOJ-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.36, ALogP 3.4, HBA 6, HBD 2, PSA 79.12, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)O/N=C1\CCCc2ccccc21
InChIKey: JAJWWJPSUJORDV-HTXNQAPBSA-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 279.34, ALogP 3.51, HBA 3, HBD 0, PSA 38.66, QED 0.64
Compound (SMILES): Cc1nc(N)sc1C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: ULOQRTSGZFTITF-REZTVBANSA-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 299.36, ALogP 2.28, HBA 5, HBD 3, PSA 96.16, QED 0.51
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nc2cc(Cl)ccc2s1
InChIKey: SLZAYXORXNXSQQ-HHNXZWBCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.83, ALogP 4.42, HBA 6, HBD 2, PSA 80.76, QED 0.38
Compound (SMILES): FC(F)(F)c1ccccc1/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: RAOVEZYMQCZBST-UFFVCSGVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.38, ALogP 4.05, HBA 6, HBD 1, PSA 52.3, QED 0.54
Compound (SMILES): C/C(=N\NC(=O)c1cccs1)C(C)(C)C
InChIKey: XFALGXARRCCXER-XYOKQWHBSA-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 224.33, ALogP 2.9, HBA 3, HBD 1, PSA 41.46, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=N/n2c(S)nnc2-c2ccccc2Br)cc1
InChIKey: UIRMRDGKBAXRJG-YBFXNURJSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.32, ALogP 3.94, HBA 6, HBD 1, PSA 46.31, QED 0.53
Compound (SMILES): O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc2c(c1)OCO2
InChIKey: YCKDNWHORVGOCE-UBKPWBPPSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.71, ALogP 2.45, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): C=CCNC(=O)CC(=O)N/N=C/c1cccc(Br)c1
InChIKey: HZNSLMYSUFUODF-CXUHLZMHSA-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 324.18, ALogP 1.59, HBA 3, HBD 2, PSA 70.56, QED 0.36
Compound (SMILES): Oc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1
InChIKey: OBNJAHDNGMXYCP-RQZCQDPDSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.31, ALogP 2.43, HBA 7, HBD 2, PSA 87.7, QED 0.45
Compound (SMILES): COc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1OC
InChIKey: ZBVBUBQCXVUXHS-LICLKQGHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.33, ALogP 3.03, HBA 5, HBD 2, PSA 71.53, QED 0.56
Compound (SMILES): Clc1ccccc1CO/N=C1\CCCc2nonc21
InChIKey: UOYHNGGMKVFOHU-RVDMUPIBSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.71, ALogP 2.98, HBA 5, HBD 0, PSA 60.51, QED 0.81
Compound (SMILES): CC(/C=C/C=C/c1ccccc1)=N\NC(=O)c1cccnc1
InChIKey: MNQFNQRIYJCBDF-VUQFOUIVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.35, ALogP 3.46, HBA 3, HBD 1, PSA 54.35, QED 0.52
Compound (SMILES): Cc1ccc(CN2CCN(/N=C\c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIKey: LVTSHKAPFSMDRC-ZHZULCJRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.41, ALogP 3.05, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): C/C(=N\Nc1ccc2nncn2n1)c1ccccn1
InChIKey: NPSXXNUFHOMKDH-OQLLNIDSSA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 253.27, ALogP 1.36, HBA 7, HBD 1, PSA 80.36, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(/C=N/NC(=S)Nc3cccc(F)c3)o2)c1
InChIKey: VMWLGSDCUSJQTK-RGVLZGJSSA-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 384.39, ALogP 4.31, HBA 5, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C(\C)c2ccc(O)cc2O)cc1
InChIKey: FSZRFZJWJKIMLG-XDHOZWIPSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 328.37, ALogP 2.58, HBA 5, HBD 3, PSA 91.15, QED 0.56
Compound (SMILES): COc1ccc(OC)c(/N=C/c2c(O)[nH]c3ccccc23)c1
InChIKey: BJWPIDPGBPNHEB-VCHYOVAHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.33, ALogP 3.64, HBA 4, HBD 2, PSA 66.84, QED 0.72
Compound (SMILES): Cc1cc(C)nc(SCC(=O)N/N=C/C=C/c2ccccc2)n1
InChIKey: VPZMWWQUWBBGKL-XICJKMHVSA-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 326.43, ALogP 3, HBA 5, HBD 1, PSA 67.24, QED 0.38
Compound (SMILES): COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)cc1
InChIKey: HJPALVQNWFRKHH-KEBDBYFISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.45, ALogP 2.19, HBA 5, HBD 3, PSA 97.97, QED 0.39
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2ccccc2OCc2ccc(Br)cc2)c1
InChIKey: UIBGAZZSQZORDP-ZMOGYAJESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.38, ALogP 5.05, HBA 4, HBD 3, PSA 82.95, QED 0.25