lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cc(/C=N/NC(=O)c3ccc(CN(c4cccc(Cl)c4Cl)S(C)(=O)=O)cc3)c(Cl)nc2c1
InChIKey: FLANXKCBZYCFRD-AMVVHIIESA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 591.9, ALogP 5.93, HBA 6, HBD 1, PSA 100.96, QED 0.16
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=N/Nc3nc(C)cc(C)n3)c(=O)n2c1
InChIKey: KWHNNQSFQZCLFS-CNHKJKLMSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.79, ALogP 2.51, HBA 7, HBD 1, PSA 84.54, QED 0.45
Compound (SMILES): COC(=O)/C=c1/sc2n(c1=O)CCN=2
InChIKey: BANPZFXLXJBWEE-SNAWJCMRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 212.23, ALogP -1.5, HBA 6, HBD 0, PSA 60.66, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: QJQGUFYHMINENT-IYYXFVMZSA-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 436.52, ALogP 3.87, HBA 9, HBD 1, PSA 112.68, QED 0.4
Compound (SMILES): CCCOc1ccc(/C=N/Nc2cccc([N+](=O)[O-])c2)c(O)c1
InChIKey: FCHNELCENSWOQH-GZTJUZNOSA-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 315.33, ALogP 3.54, HBA 6, HBD 2, PSA 96.99, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C\c1ccccc1Cl
InChIKey: VMYPXLBUMROAIU-DHDCSXOGSA-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 275.7, ALogP 3.69, HBA 4, HBD 1, PSA 67.53, QED 0.53
Compound (SMILES): Oc1c(/C=N/c2ccccc2Cl)[nH]c2ccccc12
InChIKey: SNVYDTZLVCXBJZ-RQZCQDPDSA-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 270.72, ALogP 4.28, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): Sc1nnc(-c2cccc(Cl)c2)n1/N=C/c1ccco1
InChIKey: CZCTZTYYNZHVCU-OVCLIPMQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.76, ALogP 3.36, HBA 6, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): COc1cccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)c1
InChIKey: VBJGCMWFXCEZSO-GYHWCHFESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.43, ALogP 3.29, HBA 6, HBD 2, PSA 93.29, QED 0.69
Compound (SMILES): Cc1cc(SCC(=O)N/N=C/c2ccco2)nc2ccccc12
InChIKey: KBIAAFSORHPISW-VCHYOVAHSA-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 325.39, ALogP 3.38, HBA 5, HBD 1, PSA 67.49, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccc(/C=N/Nc3ccc(C(=O)O)cc3)c2)cc1
InChIKey: GYHOPPAVSNRXHI-HYARGMPZSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 410.45, ALogP 3.91, HBA 6, HBD 2, PSA 105.06, QED 0.35
Compound (SMILES): CCCCCCCCCC(=O)N/N=C/c1ccc(C)s1
InChIKey: BKHKAPXRVMAJRF-GHRIWEEISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.46, ALogP 4.65, HBA 3, HBD 1, PSA 41.46, QED 0.38
Compound (SMILES): O=C(O)c1cccc(N/N=C/C2=C(Cl)c3cc(Cl)ccc3SC2)c1
InChIKey: AGVUNFQPIWHNIU-DNTJNYDQSA-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 = 2384.53 nM (pChEMBL 5.619999885559082)
Descriptors: MW 379.27, ALogP 5.19, HBA 4, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): COc1ccc(/C(O)=C/C=N/c2cccc(C)n2)cc1OC
InChIKey: JGKNKBBHEFQHOQ-XYZJYNETSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.34, ALogP 3.71, HBA 5, HBD 1, PSA 63.94, QED 0.67
Compound (SMILES): COc1cc(/C=N/NC(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1O
InChIKey: BPAVXHHWFMZXSO-OGLMXYFKSA-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 440.5, ALogP 4.47, HBA 6, HBD 2, PSA 88.74, QED 0.31
Compound (SMILES): C/C(=C\C(=S)Nc1ccccc1)Nc1cccc2ccccc12
InChIKey: PHJQAJXXAJYUHK-CCEZHUSRSA-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 318.44, ALogP 5.6, HBA 2, HBD 2, PSA 24.06, QED 0.48
Compound (SMILES): O=C(COc1cccc(Cl)c1)N/N=C\c1cc2ccccc2nc1Cl
InChIKey: KEDZDFCQVILRRZ-FBHDLOMBSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 374.23, ALogP 4.07, HBA 4, HBD 1, PSA 63.58, QED 0.42
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(=O)n(C)c2)c1OC
InChIKey: UMWPJEZHZXDGIN-RQZCQDPDSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 315.33, ALogP 1.17, HBA 6, HBD 1, PSA 81.92, QED 0.66
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(O)cc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: VPOONYWIGVSBME-FLFQWRMESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.39, ALogP 4.5, HBA 4, HBD 2, PSA 73.13, QED 0.49
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc1
InChIKey: OTUKGIWQURYYMZ-LICLKQGHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 4556 nM (pChEMBL 5.340000152587891)
Descriptors: MW 329.38, ALogP 2.71, HBA 4, HBD 3, PSA 82.95, QED 0.44
Compound (SMILES): COc1cc(C(=O)O/N=C2/C=C(C)C(=O)C=C2C)cc(OC)c1OC
InChIKey: ASQNBYMCDOCGTP-UYRXBGFRSA-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 345.35, ALogP 2.7, HBA 7, HBD 0, PSA 83.42, QED 0.46
Compound (SMILES): Clc1cccc(-c2ccc(-c3nc4ccccn4c3NCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIKey: NBNKAOZRZNBNFQ-UHFFFAOYSA-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 409.92, ALogP 6.93, HBA 3, HBD 1, PSA 29.33, QED 0.34
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)o2)ccc1Cl
InChIKey: OWKUHKATGLRDHZ-AWQFTUOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.75, ALogP 4.05, HBA 7, HBD 2, PSA 130.86, QED 0.37
Compound (SMILES): Sc1nnc(-c2cccs2)n1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: RQEAZYGFPYYARZ-CIAFOILYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.58, ALogP 5.09, HBA 9, HBD 1, PSA 60.89, QED 0.31
Compound (SMILES): CNC(=S)N/N=C/c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C
InChIKey: HAUKRVZDWYTRIG-UFWORHAWSA-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 355.29, ALogP 3.83, HBA 3, HBD 2, PSA 41.35, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC(=S)NC2CC3CCC2C3)ccc1O
InChIKey: GOOGNNJDJPBQBT-RQZCQDPDSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.43, ALogP 2.39, HBA 4, HBD 3, PSA 65.88, QED 0.45
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccc(OC)c(OC)c2)/c(=N/c2ccc(F)cc2)s1
InChIKey: IHTKABADEZYSSI-LNVKXUELSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.46, ALogP 3.13, HBA 8, HBD 0, PSA 79.12, QED 0.56
Compound (SMILES): COP(=O)(OC)/C(C=O)=N/Nc1ccc([N+](=O)[O-])cc1
InChIKey: DDOMHJLHPCYORY-ZRDIBKRKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.2, ALogP 2, HBA 8, HBD 1, PSA 120.13, QED 0.27
Compound (SMILES): Oc1ccc(Br)cc1/C=N/n1cnc2ccccc21
InChIKey: VUPLVNXXLZLDAX-CAOOACKPSA-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 316.16, ALogP 3.39, HBA 4, HBD 1, PSA 50.41, QED 0.74
Compound (SMILES): Cc1ccc(/C=N\NC(=O)C2COc3cc4ccccc4cc3O2)o1
InChIKey: NMHPDXAMPMSCAJ-JMIUGGIZSA-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 336.35, ALogP 3.03, HBA 5, HBD 1, PSA 73.06, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc2ccccc12)c1ccccc1
InChIKey: PRRXPNCEAMDEJK-PXLXIMEGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 3.79, HBA 3, HBD 2, PSA 53.49, QED 0.56
Compound (SMILES): CSc1ccc(/C=N\NC(=O)CNc2ccc(C)cc2)cc1
InChIKey: QPBKWDXKQQKGEW-ODLFYWEKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.43, ALogP 3.28, HBA 4, HBD 2, PSA 53.49, QED 0.49
Compound (SMILES): O=C(Cc1cc(O)n[nH]1)N/N=C/c1ccccc1Cl
InChIKey: BEGZURKWBWTCHF-VGOFMYFVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 278.7, ALogP 1.46, HBA 4, HBD 3, PSA 90.37, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1
InChIKey: VQYZZPLRCWHTKJ-CPNJWEJPSA-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 400.44, ALogP 2.8, HBA 10, HBD 1, PSA 125.82, QED 0.44
Compound (SMILES): Cc1ccc(/C=N/NC2=NC(=O)CS2)o1
InChIKey: LWOCSDWLGRRMNG-ONNFQVAWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.26, ALogP 1.14, HBA 5, HBD 1, PSA 66.96, QED 0.6
Compound (SMILES): Cc1c(Br)c(O)c(Br)c(O)c1/C=N/n1c(S)nnc1-c1ccccc1
InChIKey: LIIOXXPNLAVAQU-FBCYGCLPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484.17, ALogP 4.36, HBA 7, HBD 3, PSA 83.53, QED 0.38
Compound (SMILES): Clc1cccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)c1Cl
InChIKey: UGAXFBRRNXWQOZ-ZVHZXABRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.29, ALogP 5.84, HBA 4, HBD 0, PSA 37.97, QED 0.52
Compound (SMILES): C/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccccc1O
InChIKey: JGBGHGLUVZWQBU-XNTDXEJSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67588 nM (pChEMBL 4.170000076293945)
Descriptors: MW 271.28, ALogP 3.14, HBA 5, HBD 2, PSA 87.76, QED 0.51
Compound (SMILES): CC/C(CC(c1ccccc1)c1c(O)oc2ccccc2c1=O)=N\NC(N)=S
InChIKey: ZAQHGBHRLUDRTP-OEAKJJBVSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.48, ALogP 3.62, HBA 5, HBD 3, PSA 100.85, QED 0.33
Compound (SMILES): Cn1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])c2ccccc21
InChIKey: DTCUHNHMKUQLRJ-VXLYETTFSA-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 352.35, ALogP 2.62, HBA 6, HBD 1, PSA 98.76, QED 0.42
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(-n2ccnc2)cc1.O=S(=O)(O)O
InChIKey: NOVNASSXQGVWLZ-UNUAAEKOSA-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 320.35, ALogP 3.41, HBA 5, HBD 2, PSA 79.51, QED 0.56
Compound (SMILES): CCCCCC(=O)N/N=C(\C)c1ccccn1
InChIKey: MOOZFXVMPWELDJ-RVDMUPIBSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 233.31, ALogP 2.5, HBA 3, HBD 1, PSA 54.35, QED 0.47
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1ccccn1
InChIKey: NXWAHRRAEOJTAR-LICLKQGHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.37, ALogP 2.42, HBA 7, HBD 1, PSA 65.19, QED 0.58
Compound (SMILES): COc1ccc2nc(/C=N/NC(=O)CCCCCNC(=O)OC(C)(C)C)ccc2c1
InChIKey: OVZQPDCTBLERMQ-BUVRLJJBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.51, ALogP 3.78, HBA 6, HBD 2, PSA 101.91, QED 0.37
Compound (SMILES): CCc1nnc(S)n1/N=C/C(C)=C\c1ccccc1
InChIKey: MWLVTUMJELRASM-LFHBGGBDSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 272.38, ALogP 3.07, HBA 5, HBD 1, PSA 43.07, QED 0.69
Compound (SMILES): Cc1ccc(N/N=C2\CS(=O)(=O)N(C)c3ccsc32)cc1
InChIKey: FBTLHIHBOZOGFC-FOWTUZBSSA-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 321.43, ALogP 2.65, HBA 5, HBD 1, PSA 61.77, QED 0.87
Compound (SMILES): Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1ccco1
InChIKey: MJYNEZLRVTUFPM-VXLYETTFSA-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 335.39, ALogP 3.91, HBA 6, HBD 0, PSA 60.39, QED 0.53
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2ccc(O)nn2)cc1O
InChIKey: QLPVMAGPGZUPJU-AUWJEWJLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.26, ALogP 0.66, HBA 7, HBD 3, PSA 116.93, QED 0.56
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2cccnc2)c1
InChIKey: HPEVHFMTOGLONC-OQLLNIDSSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 241.25, ALogP 2.23, HBA 4, HBD 2, PSA 74.58, QED 0.64
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2ccccn2)n1
InChIKey: CSZUSPFDORDYCY-NTUHNPAUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.24, ALogP 1.33, HBA 6, HBD 2, PSA 83.29, QED 0.61
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1ccc2c(c1)OCO2
InChIKey: XFZRTVOEDVBQLO-UFWORHAWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.78, ALogP 1.87, HBA 8, HBD 1, PSA 103.52, QED 0.53
Compound (SMILES): COc1ccc(OCCn2c(C)c(/C=N/n3cnnc3)c3ccccc32)cc1
InChIKey: KRYMHFJIXIVISB-ZMOGYAJESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.43, ALogP 3.51, HBA 7, HBD 0, PSA 66.46, QED 0.46
Compound (SMILES): C#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(NC(C)=O)ccc21
InChIKey: PSGLVQYZLDGGAF-JZJYNLBNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.34, ALogP 3.86, HBA 5, HBD 1, PSA 63.46, QED 0.64
Compound (SMILES): COc1cc(/C=N/N(C)c2ccccc2)cc(Cl)c1O
InChIKey: CXTHNYNLOKLZLJ-LICLKQGHSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.75, ALogP 3.52, HBA 4, HBD 1, PSA 45.06, QED 0.69
Compound (SMILES): Nc1nnnn1/N=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NMEGICJUPKNWMH-WCIBSUBMSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 267.64, ALogP 0.7, HBA 8, HBD 1, PSA 125.12, QED 0.5
Compound (SMILES): COc1ccc(/N=C/c2c(O)[nH]c3ccccc23)cc1
InChIKey: KWGCWJOFSCJHJP-LICLKQGHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 266.3, ALogP 3.63, HBA 3, HBD 2, PSA 57.61, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccco3)c3ccccc3n2)cc1C
InChIKey: MYULHDUTOAMCPM-ZMSVTBESSA-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 395.46, ALogP 5.54, HBA 4, HBD 1, PSA 67.49, QED 0.36
Compound (SMILES): O=C(CCn1cnc2ccccc21)N/N=C/c1ccccc1O
InChIKey: UMJWPFBRHSADFB-YBFXNURJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.34, ALogP 2.28, HBA 5, HBD 2, PSA 79.51, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)c(OC)c1OC
InChIKey: IGSBHJWBAHMGLF-ZVBGSRNCSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.37, ALogP 2.35, HBA 6, HBD 2, PSA 97.83, QED 0.52
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)N(CC)CC)=C(C#N)C1c1ccccc1
InChIKey: VKAZNDLKTITUOM-BSYVCWPDSA-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 425.55, ALogP 4.55, HBA 6, HBD 1, PSA 85.92, QED 0.46
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nc(C)nn2C1c1ccc(OC)c(OC)c1
InChIKey: DWRNGVRNMLCPKO-BMRADRMJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 3.11, HBA 8, HBD 1, PSA 90.99, QED 0.83
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2Cl)s1)N/N=C/c1c[nH]c2ccccc12
InChIKey: XSJCHGFEHYYESD-AUEPDCJTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 474.04, ALogP 5.21, HBA 7, HBD 2, PSA 83.03, QED 0.21
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccccc1OC)N1CCCc2ccccc21
InChIKey: WGGLXZOPUKZSKT-QOCHGBHMSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.42, ALogP 3.44, HBA 5, HBD 1, PSA 63.16, QED 0.39
Compound (SMILES): CC1=C(C)/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O
InChIKey: HBNYMWXXUGEESV-SQFISAMPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.33, ALogP 2.22, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cc(-c2ccc3c4c(cccc24)CC3)[nH]n1
InChIKey: XAPSYESMMPZIRE-BRJLIKDPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.87, ALogP 4.65, HBA 5, HBD 2, PSA 113.28, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(/C=N/NC(=O)Cc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O
InChIKey: UFEOIVJWDZGEGC-AFUMVMLFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.53, ALogP 4.56, HBA 4, HBD 3, PSA 90.37, QED 0.44
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N/N=C/c3ccccc3[N+](=O)[O-])cc21
InChIKey: GAIDPETYEYWZET-ZVBGSRNCSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 398.35, ALogP 3.21, HBA 7, HBD 2, PSA 126.83, QED 0.37
Compound (SMILES): C(=N/Nc1ccccn1)\c1c[nH]c2ccccc12
InChIKey: SJTRSXAXVHIEJP-LICLKQGHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 236.28, ALogP 3.01, HBA 3, HBD 2, PSA 53.07, QED 0.54
Compound (SMILES): C/C(=N\Nc1nc(-c2cc(C)ccc2C)cs1)c1cc2ccccc2oc1=O
InChIKey: OTNJTWXVHOWSBJ-BUVRLJJBSA-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 389.48, ALogP 5.37, HBA 6, HBD 1, PSA 67.49, QED 0.29
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1ccc(Cn2cc(Br)cn2)o1
InChIKey: NRFXKMGSIOKTOL-REZTVBANSA-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 393.27, ALogP 3.42, HBA 6, HBD 1, PSA 72.42, QED 0.53
Compound (SMILES): COc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)c(OC)c1OC
InChIKey: RPOONTYLVSDHLY-UDWIEESQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.46, ALogP 3.58, HBA 8, HBD 0, PSA 70.76, QED 0.46
Compound (SMILES): CCN1CCN(c2ccc(/N=C/c3ccccc3O)cc2)CC1
InChIKey: WLFWOPUZPHXQQU-HMMYKYKNSA-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  20820 nM (pChEMBL 4.682000160217285)
Descriptors: MW 309.41, ALogP 3.28, HBA 4, HBD 1, PSA 39.07, QED 0.88
Compound (SMILES): O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(O)c(O)c1O
InChIKey: JCHNLKWQETXWGW-CAOOACKPSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 8941.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.41, ALogP 0.79, HBA 9, HBD 4, PSA 127.51, QED 0.34
Compound (SMILES): Cc1nnc(N/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)n1N.Cl
InChIKey: FEAFYDLTYCMPOT-MYHMWQFYSA-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 = 29655 nM (pChEMBL 4.53000020980835)
Descriptors: MW 327.37, ALogP 2.29, HBA 7, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)cc1
InChIKey: SMAJEDPVBPSWJD-VCHYOVAHSA-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 = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 366.4, ALogP 2.04, HBA 7, HBD 2, PSA 128.28, QED 0.62
Compound (SMILES): C/C(=N\c1ccc(C)cc1C)c1sc2ccccc2c1O
InChIKey: UUZQHPBAQBDUTQ-CPNJWEJPSA-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 295.41, ALogP 5.36, HBA 3, HBD 1, PSA 32.59, QED 0.63
Compound (SMILES): COc1cc(/C=N/Nc2nc(O)nnc2C)cc([N+](=O)[O-])c1O
InChIKey: XXAVQJFXFMQFLB-WLRTZDKTSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.27, ALogP 0.95, HBA 10, HBD 3, PSA 155.89, QED 0.41
Compound (SMILES): O=C(N/N=C/c1cccc2nccnc12)c1ccncc1
InChIKey: DOBBEWBZVIHIBM-VXLYETTFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.29, ALogP 1.79, HBA 5, HBD 1, PSA 80.13, QED 0.58
Compound (SMILES): CCCc1cc(C(=O)N/N=C/c2cccn2C)cs1
InChIKey: KRNVQXKLZNMRGV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.38, ALogP 2.8, HBA 4, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccccc1)c1csc(Nc2ccccc2)n1
InChIKey: HKURHPZOMWCKLB-HAVVHWLPSA-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 366.45, ALogP 4.27, HBA 7, HBD 2, PSA 75.61, QED 0.37
Compound (SMILES): COc1ccccc1NC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: LVDHDRPSCLIFHH-RDRPBHBLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.52, ALogP 3.73, HBA 6, HBD 3, PSA 118.12, QED 0.25
Compound (SMILES): Br.OCCCn1c(-c2ccccc2)cs/c1=N\c1ccccc1
InChIKey: UJAOIPSDCIQXFU-TVWXOORISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.42, ALogP 3.83, HBA 4, HBD 1, PSA 37.52, QED 0.76
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIKey: FBJSOOOJXVOJAL-LPYMAVHISA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 388.45, ALogP 4.75, HBA 6, HBD 2, PSA 79.51, QED 0.37
Compound (SMILES): CC(SCc1ccccc1)C(=O)N/N=C/c1cc2c(cc1Br)OCO2
InChIKey: HEBNUOIJBPJNTR-AWQFTUOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.32, ALogP 3.95, HBA 5, HBD 1, PSA 59.92, QED 0.57
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIKey: IWUOMZGADMZCHQ-CYVLTUHYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.83, ALogP 3.1, HBA 6, HBD 1, PSA 84.83, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: XLOFTZPVFHISJO-BUVRLJJBSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.4, ALogP 4.06, HBA 4, HBD 1, PSA 67.24, QED 0.44
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1
InChIKey: DYQYOFYQLMCDLW-JJFYIABZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.87, ALogP 3.41, HBA 5, HBD 1, PSA 62.52, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ncccc12)c1cccc(Br)c1
InChIKey: GKUPVDUJJGVFGI-KEBDBYFISA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.21, ALogP 3.47, HBA 4, HBD 2, PSA 74.58, QED 0.55
Compound (SMILES): O=C(O)CC/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)C(=O)O
InChIKey: CWMOLBNXRMPNTF-IDUWFGFVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.66, ALogP 2.47, HBA 5, HBD 3, PSA 111.88, QED 0.54
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)OCCO2
InChIKey: MAGPIMSORQJBRF-RQZCQDPDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.3, ALogP 1.84, HBA 7, HBD 2, PSA 123.29, QED 0.5
Compound (SMILES): O=C(N/N=C/c1c(Cl)[nH]c2ccccc12)c1ccc2c(c1)OCCO2
InChIKey: FQFYKTAOLDDPJP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.78, ALogP 3.36, HBA 4, HBD 2, PSA 75.71, QED 0.56