lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3)c1ccc(F)cc1
InChIKey: JWJRAISBKPQENH-HIXSDJFHSA-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 378.45, ALogP 2.11, HBA 4, HBD 1, PSA 47.94, QED 0.83
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: KRZXKEUVDYZALT-XYGWBWBKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.94, ALogP 4.6, HBA 4, HBD 2, PSA 87.63, QED 0.43
Compound (SMILES): Cc1ccccc1/C=C1\SC(=S)N(/N=C/c2cc([N+](=O)[O-])ccc2O)C1=O
InChIKey: JIMUPMLIZHOIBL-KPUGQTCVSA-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 399.45, ALogP 3.84, HBA 7, HBD 1, PSA 96.04, QED 0.28
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1cc(C)[nH]n1)=C\c1ccco1
InChIKey: OLWVXNRQNKWEPT-IZMJIURFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.37, ALogP 2.8, HBA 7, HBD 2, PSA 84.89, QED 0.57
Compound (SMILES): OC1=C(/C=N/c2ccc(O)cc2)CCCC1
InChIKey: ATQZUNXXRSMXSK-NTEUORMPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 217.27, ALogP 3.48, HBA 3, HBD 2, PSA 52.82, QED 0.74
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(N2CCOCC2)cc1
InChIKey: BFRCHDVPCKEBRT-XIEYBQDHSA-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 409.53, ALogP 3.74, HBA 5, HBD 1, PSA 63.16, QED 0.58
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc2c(c1)OCO2
InChIKey: DKGZKYSGUBNMMW-NTUHNPAUSA-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 251.31, ALogP 1.23, HBA 4, HBD 2, PSA 54.88, QED 0.47
Compound (SMILES): Cl.O=[N+]([O-])c1ccccc1/C=N/NC1=NCCCCC1
InChIKey: AIOVYCMLEVXAES-GYVLLFFHSA-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 260.3, ALogP 2.49, HBA 5, HBD 1, PSA 79.89, QED 0.51
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C/c2c[nH]nc2-c2ccc(Cl)c(Cl)c2)c1
InChIKey: DVWXIWJMYLJOOL-LSFURLLWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.27, ALogP 4.22, HBA 4, HBD 2, PSA 79.37, QED 0.48
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C(\C)c1ccccc1
InChIKey: CWZHXNXJIFCDGG-PCLIKHOPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.45, ALogP 5.02, HBA 4, HBD 1, PSA 50.17, QED 0.39
Compound (SMILES): Nc1nnc(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)s1
InChIKey: NPPLVASNYGROGB-AWNIVKPZSA-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 306.31, ALogP 0.72, HBA 8, HBD 2, PSA 136.4, QED 0.47
Compound (SMILES): CCOc1ccc(CC(=O)N/N=C(\C)c2cccnc2)cc1OCC
InChIKey: QXGMPXNHOULYQT-KGENOOAVSA-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 341.41, ALogP 2.96, HBA 5, HBD 1, PSA 72.81, QED 0.59
Compound (SMILES): Nc1ccc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: RKXBLHDDKZFMSG-AFUMVMLFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.44, ALogP 4.04, HBA 4, HBD 2, PSA 72.41, QED 0.32
Compound (SMILES): O=C(CNc1nnc(O)nc1O)N/N=C/C=C/c1ccccc1
InChIKey: VEMQZOWKJAAQAR-LHQXNBGVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.31, ALogP 0.51, HBA 8, HBD 4, PSA 132.62, QED 0.45
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1Br
InChIKey: WUXRFNFABHRXNY-SRZZPIQSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 487.81, ALogP 3.08, HBA 5, HBD 1, PSA 82.08, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)c1O
InChIKey: JDCMIUISDVFKKT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.35, ALogP 2.21, HBA 4, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CC/C(=N/Cc1ccc(Cl)c(Cl)c1)c1nc(-c2ccco2)oc1O
InChIKey: APLGJQHPGDVEFW-MOSHPQCFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.22, ALogP 5.35, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)Cc2nc3ccccc3[nH]2)c1
InChIKey: NDPGYEJSIRGDBL-YBFXNURJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.37, ALogP 2.27, HBA 5, HBD 2, PSA 88.6, QED 0.53
Compound (SMILES): O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccc(Cl)cc2)CC1)N1CCCCC1
InChIKey: FVDSBZKYCLKCDM-LFVJCYFKSA-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 447.99, ALogP 3.07, HBA 6, HBD 0, PSA 69.11, QED 0.66
Compound (SMILES): C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1cc(F)ccc1O
InChIKey: XCLSZWBRPIGUBP-CXUHLZMHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.27, ALogP 3.28, HBA 5, HBD 2, PSA 87.76, QED 0.51
Compound (SMILES): CNC(=S)N/N=C/c1c(C)c(C(=O)c2ccc(F)cc2)n2ccccc12
InChIKey: JGPXPCZUCMGNNL-SSDVNMTOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.44, ALogP 3.05, HBA 4, HBD 2, PSA 57.9, QED 0.32
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1cccc([N+](=O)[O-])c1
InChIKey: GDBIWAJGWVDRNK-NTUHNPAUSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 259.22, ALogP 1.95, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1cccnc1
InChIKey: CAEZKMVXBNAAGV-CVKSISIWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 407.43, ALogP 4.44, HBA 6, HBD 1, PSA 85.31, QED 0.34
Compound (SMILES): Cc1ccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccccc2C)cc1
InChIKey: UDSKQIUNMDJKIK-LTGZKZEYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.79, ALogP 4.56, HBA 5, HBD 1, PSA 68.12, QED 0.82
Compound (SMILES): COc1ccc(/C=C\C(=O)NCC(=O)N/N=C/c2cccc(OC)c2O)cc1
InChIKey: BYGCLAMZQZXBEU-JVLVAAQDSA-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 383.4, ALogP 1.69, HBA 6, HBD 3, PSA 109.25, QED 0.37
Compound (SMILES): O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccccc3Cl)sc2=O)c1
InChIKey: PMDXGEQVRGTTOG-LSFURLLWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.3, ALogP 3.73, HBA 6, HBD 2, PSA 100.76, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccccn1)NC12CC3CC(CC(C3)C1)C2
InChIKey: UETPNTVCIIQWDP-YBFXNURJSA-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 298.39, ALogP 2.68, HBA 3, HBD 2, PSA 66.38, QED 0.67
Compound (SMILES): O=C(N/N=C\c1ccccn1)c1ccccc1O
InChIKey: DLWUZZMMXCRNMJ-DHDCSXOGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 241.25, ALogP 1.55, HBA 4, HBD 2, PSA 74.58, QED 0.63
Compound (SMILES): CCOC1(c2ccccc2)CC1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: SDYRFMRPNJOSNS-DEDYPNTBSA-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 353.38, ALogP 3, HBA 5, HBD 1, PSA 93.83, QED 0.47
Compound (SMILES): COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])c(OC)c1
InChIKey: DYSQLYVZGCCSEQ-CXUHLZMHSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 302.29, ALogP 2.45, HBA 7, HBD 1, PSA 98.88, QED 0.5
Compound (SMILES): CCOC(=O)c1c(NC=C2C(=O)CC(C)(C)CC2=O)sc(C(C)=O)c1C
InChIKey: XVSCLUOFRSVLET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.46, ALogP 3.69, HBA 7, HBD 1, PSA 89.54, QED 0.36
Compound (SMILES): CC/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccc(Cl)cc1
InChIKey: TXBXJDGOPFUMNS-RCCKNPSSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.81, ALogP 3.84, HBA 4, HBD 1, PSA 58.76, QED 0.58
Compound (SMILES): CCC(C)O/C(O)=C1\C(C)=NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(N(C)C)cc1
InChIKey: UWMQGYQBGANNLZ-YYADALCUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.57, ALogP 4.55, HBA 7, HBD 1, PSA 88.43, QED 0.39
Compound (SMILES): CCOc1cc(/C=N/N2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: DJFJAVMDRWMJLC-RCCKNPSSSA-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 339.44, ALogP 2.94, HBA 5, HBD 1, PSA 48.3, QED 0.82
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1[N+](=O)[O-])c1c(O)cc(C)oc1=O
InChIKey: GLCVDCSFYPBHAG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.28, ALogP 1.72, HBA 7, HBD 2, PSA 135.04, QED 0.5
Compound (SMILES): Nc1nnn(CC(=O)N/N=C/c2cccc3ccccc23)n1
InChIKey: IMXMCGADDRASII-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 295.31, ALogP 0.56, HBA 7, HBD 2, PSA 111.08, QED 0.54
Compound (SMILES): CCn1c(SCC(=O)N/N=C/c2ccncc2)nc2ccccc21
InChIKey: MMBYEIPLEXMAJX-YBFXNURJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.42, ALogP 2.69, HBA 6, HBD 1, PSA 72.17, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1)c1cccnc1
InChIKey: VULVYNVUWRFOLB-HZHRSRAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.46, ALogP 1.43, HBA 9, HBD 1, PSA 122.43, QED 0.41
Compound (SMILES): COc1cc(/C=N/N=C(\N)c2nonc2N)ccc1O
InChIKey: ANTOYZCJHKYIQP-LHHJGKSTSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 52772 nM (pChEMBL 4.28000020980835)
Descriptors: MW 276.26, ALogP 0.11, HBA 8, HBD 3, PSA 145.14, QED 0.41
Compound (SMILES): N#Cc1c(/N=C/c2ccc(O)cc2O)sc2c1C1CCN2CC1
InChIKey: YLHBYJQVLCSDKN-DJKKODMXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.39, ALogP 3.48, HBA 6, HBD 2, PSA 79.85, QED 0.83
Compound (SMILES): Cc1no[n+]([O-])c1COc1ccc(/C=N/n2nnnc2N)cc1
InChIKey: TYUBJLWGEXUZJJ-MKMNVTDBSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  11956 nM (pChEMBL 4.921999931335449)
Descriptors: MW 316.28, ALogP -0.35, HBA 10, HBD 1, PSA 144.18, QED 0.5
Compound (SMILES): Cc1cc(N/N=C\c2ccc(Br)cc2)nc(-n2nc(C)cc2C)n1
InChIKey: HZCUSYUUMGSVCS-GRSHGNNSSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 4813 nM (pChEMBL 5.320000171661377)
Descriptors: MW 385.27, ALogP 3.8, HBA 6, HBD 1, PSA 67.99, QED 0.55
Compound (SMILES): O=C(O)CC1S/C(=N/N=C2CCCCC2)N(c2ccccc2)C1=O
InChIKey: YGVUHDPOGGNSET-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.42, ALogP 3.29, HBA 5, HBD 1, PSA 82.33, QED 0.85
Compound (SMILES): O=C(CCn1cnc2ccccc21)N/N=C/c1ccc(O)cc1
InChIKey: XKKVEKNKHHDPLE-YBFXNURJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.34, ALogP 2.28, HBA 5, HBD 2, PSA 79.51, QED 0.56
Compound (SMILES): Fc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1
InChIKey: GYAYVBOSDRKUST-DJKKODMXSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.82, ALogP 4.14, HBA 5, HBD 0, PSA 35.11, QED 0.53
Compound (SMILES): Cc1nnc(N/N=C/c2cc([N+](=O)[O-])c(N3CCC(C)CC3)cc2N2CCC(C)CC2)n1N.Cl
InChIKey: GVQCQRDATWJHAO-SXMBIPSUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.57, ALogP 3.13, HBA 10, HBD 2, PSA 130.74, QED 0.29
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccncc1
InChIKey: KHGDZUXBYFGCCV-YBEGLDIGSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.78, ALogP 2.44, HBA 4, HBD 1, PSA 71.42, QED 0.7
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cccc(C(=O)O)c1
InChIKey: UAVYLFQZLLLTHO-ZVHZXABRSA-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 454.5, ALogP 3.59, HBA 6, HBD 2, PSA 114.29, QED 0.38
Compound (SMILES): Nc1nnc(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)s1
InChIKey: MFQXMBGRKAHVOD-AWNIVKPZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.31, ALogP 0.72, HBA 8, HBD 2, PSA 136.4, QED 0.47
Compound (SMILES): COc1cc(/C=N/NC(=O)C2=NNC(=O)C2C)ccc1O
InChIKey: CAKHHBKJGKGAJZ-MKMNVTDBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.28, ALogP -0.03, HBA 6, HBD 3, PSA 112.38, QED 0.53
Compound (SMILES): O=C(CNC(=O)c1ccccc1)N/N=C/c1cccs1
InChIKey: OFXUXLFSHDRMJJ-CXUHLZMHSA-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 287.34, ALogP 1.63, HBA 4, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)c1ccccc1O.Cl
InChIKey: KDAGSFKTMVQOIU-BFVDCFMLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.45, ALogP 1.08, HBA 11, HBD 3, PSA 160.58, QED 0.39
Compound (SMILES): Cc1ccc(Sc2ccc(/C=N/O)cc2[N+](=O)[O-])cc1
InChIKey: GLQPVPOASIGPKW-OQLLNIDSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.33, ALogP 3.86, HBA 5, HBD 1, PSA 75.73, QED 0.4
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(C)nn(-c4ccc(Cl)cc4)c3O)cc2)s1
InChIKey: NPXKENJJDXMZIQ-FSJBWODESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 503.01, ALogP 4.51, HBA 9, HBD 2, PSA 122.36, QED 0.36
Compound (SMILES): CN1C(=O)/C(=C\c2ccncc2)S/C1=N/c1ccccc1
InChIKey: PGENWZYYRAFGOG-UUTLJITPSA-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 295.37, ALogP 3.32, HBA 4, HBD 0, PSA 45.56, QED 0.8
Compound (SMILES): CC(C)(C)Sc1ccc(/C=N/O)cc1[N+](=O)[O-]
InChIKey: MYBOQGPFOAQQJY-KPKJPENVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.31, ALogP 3.29, HBA 5, HBD 1, PSA 75.73, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N/N=C2\SCC(=O)N2Cc2ccc3c(c2)OCO3)c(OC)c1
InChIKey: WLIJTGTUXZRCDX-XDOYNYLZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.45, ALogP 2.21, HBA 8, HBD 1, PSA 98.69, QED 0.7
Compound (SMILES): Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)cc1O
InChIKey: HCBXGRLYDXWBAC-XSFVSMFZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.4, ALogP 3.07, HBA 4, HBD 3, PSA 64.85, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cc2c3c(c1O)CCCN3CCC2)c1ccccc1O
InChIKey: XRPDZGHUTLBFJI-CIAFOILYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 2.56, HBA 5, HBD 3, PSA 85.16, QED 0.59
Compound (SMILES): O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccccc1O
InChIKey: AHGYABNGGBEPRY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.33, ALogP 2.4, HBA 4, HBD 3, PSA 90.79, QED 0.56
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2ccc[nH]2)c1
InChIKey: VJKSZOBTOWEXDC-YBFXNURJSA-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 312.37, ALogP 2.5, HBA 3, HBD 3, PSA 86.35, QED 0.57
Compound (SMILES): Cc1no[n+]([O-])c1COc1ccccc1/C=N/n1nnnc1N
InChIKey: JHHLFXZBAWBUTK-MKMNVTDBSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 316.28, ALogP -0.35, HBA 10, HBD 1, PSA 144.18, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccc4[nH]c(O)nc4c3)c2O)cc1
InChIKey: DCVPBLBUZQFRBH-KEBDBYFISA-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 347.38, ALogP 3.53, HBA 6, HBD 3, PSA 99.32, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1ccccc1O)N/N=C/c1ccccn1
InChIKey: UMOQCBFOKGPHOJ-GIJQJNRQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.3, ALogP 0.67, HBA 5, HBD 3, PSA 103.68, QED 0.56
Compound (SMILES): N#Cc1cccc2c1-c1ccccc1/C2=N/NC(N)=O
InChIKey: VHLGTTQJSLOIFI-JXAWBTAJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 262.27, ALogP 1.96, HBA 3, HBD 2, PSA 91.27, QED 0.66
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/N(C)c1ccccc1
InChIKey: HXBXALUFSKVNNJ-LDADJPATSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.36, ALogP 3.18, HBA 5, HBD 0, PSA 43.29, QED 0.61
Compound (SMILES): O=C/C(=N\Nc1ccccc1Cl)C(=O)c1ccccc1
InChIKey: UVAQBCAFFKQNTP-NBVRZTHBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.72, ALogP 3.19, HBA 4, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): COC(=O)C1C(O)=C(/C=N/c2ccc(N)cc2)C(=O)CC1(C)C
InChIKey: CKXPWDOVHHPOIX-DJKKODMXSA-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  40010 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.36, ALogP 2.57, HBA 6, HBD 2, PSA 101.98, QED 0.51
Compound (SMILES): O=C(CC(=O)N/N=C/c1cccs1)NCc1ccccc1
InChIKey: MTQFKYGJDDJLFN-GZTJUZNOSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 301.37, ALogP 1.9, HBA 4, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): CC1CCCC(C)N1/N=C/c1ccc(O)cc1
InChIKey: OYEOHKHOGJSXGY-XNTDXEJSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 232.33, ALogP 2.99, HBA 3, HBD 1, PSA 35.83, QED 0.8
Compound (SMILES): COc1cc(/C=N/NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc([N+](=O)[O-])c1O
InChIKey: KOELPKSWMIZYTC-PBWVZGNXSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 497.51, ALogP 3.23, HBA 8, HBD 4, PSA 168.18, QED 0.19
Compound (SMILES): C=CCOc1ccccc1/C=c1\sc2nc(=O)c(C)nn2c1=O
InChIKey: MRBZZHQPHWESIY-LCYFTJDESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.37, ALogP 0.93, HBA 7, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccncc1
InChIKey: NUZWTPCGGQAMOH-YBEGLDIGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.32, ALogP 1.92, HBA 4, HBD 1, PSA 71.42, QED 0.69
Compound (SMILES): CC(=O)/C(=N/Nc1ccc(Br)cc1)N1CCCc2ccccc21
InChIKey: GNWLBRSNKKMSHR-UZYVYHOESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.27, ALogP 4.22, HBA 3, HBD 1, PSA 44.7, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)cc3O)s2)cc1
InChIKey: NKMZIMQRINZCND-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.44, ALogP 1.9, HBA 9, HBD 4, PSA 146.03, QED 0.33
Compound (SMILES): Cc1ccc(N2CCN(/N=C/c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: CUMNDQIAIBKWCM-XMHGGMMESA-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 324.38, ALogP 3.06, HBA 5, HBD 0, PSA 61.98, QED 0.49
Compound (SMILES): CC(=O)O.O=C(N/N=C/c1cc([N+](=O)[O-])ccc1N1CCNCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: HJDSHKHCPYAKLD-BGDWDFROSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.38, ALogP 1.68, HBA 8, HBD 2, PSA 143.01, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc3ccccc3s/c2=N/O)c1
InChIKey: DLGICIKRBTUOMV-JQIJEIRASA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 21981.92 nM (pChEMBL 4.659999847412109)
Descriptors: MW 299.31, ALogP 3.16, HBA 6, HBD 1, PSA 88.62, QED 0.45
Compound (SMILES): CC1=NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(N(C)C)cc2)/C1=C(\O)OC(C)C
InChIKey: FHVLVMJFZXHAJS-BSYVCWPDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.53, ALogP 5.15, HBA 5, HBD 1, PSA 62.13, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: QTADTPSSBBVBQA-DEDYPNTBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.83, ALogP 3.4, HBA 5, HBD 0, PSA 61.98, QED 0.47
Compound (SMILES): CSc1n/c(=N/C(C)=O)ss1
InChIKey: WCKBIEKABXQWKU-XQRVVYSFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 206.32, ALogP 1.37, HBA 5, HBD 0, PSA 42.32, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1
InChIKey: LMOJKIYTTKVIHC-XDHOZWIPSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 296.37, ALogP 4.13, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=S)NCCc2ccccc2)c1
InChIKey: ASFBERBASNXFQG-DEDYPNTBSA-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 343.45, ALogP 2.74, HBA 4, HBD 2, PSA 54.88, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1c[nH]c2ccccc12
InChIKey: QGCPKCLPPNWTLV-REZTVBANSA-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 348.23, ALogP 3.76, HBA 3, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): Cc1nn(-c2cccc3ccccc23)c(O)c1/C=N/c1ccc2[nH]c(O)nc2c1
InChIKey: MCPMPCHNTAYEDW-FSJBWODESA-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 383.41, ALogP 4.37, HBA 6, HBD 3, PSA 99.32, QED 0.4
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2ccc(F)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-]
InChIKey: RZIVZGMOLNEQGI-ROTLSHHCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.39, ALogP 4.22, HBA 6, HBD 1, PSA 103.06, QED 0.32
Compound (SMILES): O=C(O)c1cc(/N=C/c2c(O)oc3ccccc3c2=O)ccc1O
InChIKey: QJYSGKFQZKEJDV-QGMBQPNBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 32508 nM (pChEMBL 4.489999771118164)
Descriptors: MW 325.28, ALogP 2.65, HBA 6, HBD 3, PSA 120.33, QED 0.64
Compound (SMILES): O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1cccc(Cl)c1
InChIKey: WDGFEGWWPXHNAI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.91, ALogP 3.67, HBA 5, HBD 2, PSA 96.86, QED 0.41
Compound (SMILES): Cc1n[nH]c(NC=C2C(=O)CC(C)(C)CC2=O)c1-c1ccc(Cl)cc1
InChIKey: YEDMCQSYEAXODW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.84, ALogP 4.29, HBA 4, HBD 2, PSA 74.85, QED 0.63