lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCn2c(=N)c(C(=O)N3CCN(C)CC3)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: FHPWQGWGHZOREF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.55, ALogP 1.77, HBA 8, HBD 1, PSA 95.93, QED 0.45
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: VDZSXFFCUIEPCS-UHFFFAOYSA-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 324.41, ALogP 4.56, HBA 3, HBD 2, PSA 46.43, QED 0.67
Compound (SMILES): O=C1/C(=C/c2ccccc2)CSc2sccc21
InChIKey: IHUCMEOZCWWVJS-DHZHZOJOSA-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 258.37, ALogP 4.12, HBA 3, HBD 0, PSA 17.07, QED 0.72
Compound (SMILES): Cc1ccc(CNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1
InChIKey: HAMRWWWHDKEQQO-UHFFFAOYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 391.45, ALogP 2.54, HBA 6, HBD 1, PSA 101.78, QED 0.6
Compound (SMILES): CCC(C(=O)N1CCN(c2ccccn2)CC1)n1nc(C)n2c(cc3occc32)c1=O
InChIKey: OZSNTBAZCYEIOE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.47, ALogP 2.25, HBA 8, HBD 0, PSA 88.88, QED 0.5
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)c(C3(O)C(=O)Nc4ccccc43)c2N)n1
InChIKey: MIAMGPHWXPCMNO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.38, ALogP 1.36, HBA 7, HBD 3, PSA 118.95, QED 0.64
Compound (SMILES): COC(=O)C1C2C=CC3(O2)C1C(=O)N1C(c2ccco2)C(C)C(=O)C(C)C13
InChIKey: VEGDJTLZYKPHPF-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 371.39, ALogP 1.5, HBA 6, HBD 0, PSA 86.05, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccc(Cl)cc3)c(C)o2)cc1
InChIKey: XXDAOQJKQSUZNK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.93, ALogP 4.18, HBA 4, HBD 1, PSA 78.19, QED 0.59
Compound (SMILES): O=C(NCc1ccco1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MIYWYMHLRHEURF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.8, ALogP 2.56, HBA 4, HBD 1, PSA 76.38, QED 0.91
Compound (SMILES): C=C(C)CN=C(S)NNC(=O)CCn1c2cc(Cl)ccc2c2ccc(Cl)cc21
InChIKey: LCPAPDUBKYYFRI-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.38, ALogP 4.97, HBA 3, HBD 3, PSA 58.42, QED 0.17
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1Cc1ccccc1Cl
InChIKey: ULQZYDDZLCABPO-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 299.76, ALogP 3.7, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)c1
InChIKey: CBNAVTKSWJEVQU-UHFFFAOYSA-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 368.39, ALogP 2.82, HBA 6, HBD 1, PSA 78.79, QED 0.75
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: KQWUWSTUYFLNBI-CMDGGOBGSA-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 373.37, ALogP 0.11, HBA 9, HBD 1, PSA 122.62, QED 0.43
Compound (SMILES): O=Nc1c(O)n(Cc2ccccc2)c2ccccc12
InChIKey: LCVVPHMYBJKFRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.79, HBA 4, HBD 1, PSA 54.59, QED 0.72
Compound (SMILES): O=S(=O)(c1cccc(-c2csc(-c3cccnc3)n2)c1)N1CCOCC1
InChIKey: VAHRBQQAKZMNNQ-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.49, ALogP 2.89, HBA 6, HBD 0, PSA 72.39, QED 0.69
Compound (SMILES): Cc1cc(C)nc(SCc2cn3c(C)cc(C)nc3n2)n1
InChIKey: RHFOKMDWZVCBKR-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 35730 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.4, ALogP 3.05, HBA 6, HBD 0, PSA 55.97, QED 0.55
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccccn3)c3ccccc3c2=O)cc1Cl
InChIKey: DJNJAPYZRRUAEI-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 463.88, ALogP 2.81, HBA 7, HBD 2, PSA 115.21, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N2CCCC(C(=O)N3CCCCCC3)C2)cc1
InChIKey: SFNLEQTVDYCSEZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.46, ALogP 2.95, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): O=C1/C(=C\c2ccccn2)SC(=S)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: MDEPIOBYOCMBPW-RVDMUPIBSA-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 460.59, ALogP 3.74, HBA 8, HBD 1, PSA 92.26, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C(=O)NCC1CCCO1
InChIKey: OWWNRLUJMCPCTO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.32, ALogP 0.71, HBA 5, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc(F)cc1
InChIKey: DJQIRFAILLJEDT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.3, ALogP 1.68, HBA 5, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc2c(c1)NCC2
InChIKey: XRZRHSNKNBHAMV-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 5766 nM (pChEMBL 5.239999771118164)
Descriptors: MW 240.33, ALogP 1.34, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cnccn1
InChIKey: SYDMDTUZCYKIMN-UHFFFAOYSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 259.23, ALogP 2.03, HBA 5, HBD 2, PSA 110.05, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(Nc3ccccc3C#N)sc2Cl)cc1
InChIKey: KWJHJPQOVPXFBF-UHFFFAOYSA-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 389.89, ALogP 4.55, HBA 6, HBD 1, PSA 82.85, QED 0.71
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2c3cc(F)ccc3CCC2C)c1
InChIKey: YQDOKLPUHAYSKH-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.43, ALogP 3.37, HBA 4, HBD 0, PSA 55.84, QED 0.83
Compound (SMILES): COc1cc(N2C(=O)C=CC2=O)c(OC)cc1Cl
InChIKey: MSIOXKFUOIDOQF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.67, ALogP 1.79, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): Cc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1
InChIKey: BBBWTSWRVUCTEN-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 3.47, HBA 6, HBD 1, PSA 66.51, QED 0.57
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(F)c(F)cc1Cl
InChIKey: XGOOJJFWBKZNHK-UHFFFAOYSA-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 325.79, ALogP 4.32, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): NNc1nc2c(F)cccc2s1
InChIKey: XEGVEMYIOVYRHM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 183.21, ALogP 1.72, HBA 4, HBD 2, PSA 50.94, QED 0.52
Compound (SMILES): CCc1ccc(NC(=O)C(C)OC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIKey: JXNLKCNTGZXCNU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.46, ALogP 3.94, HBA 6, HBD 1, PSA 101.78, QED 0.42
Compound (SMILES): CCOC(=O)C(NC(=O)CC)(Nc1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1C)C(F)(F)F
InChIKey: QHNZCELRHLSFSG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.41, ALogP 3.07, HBA 7, HBD 3, PSA 113.96, QED 0.27
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c2cc1C
InChIKey: UCEKTUIKWCEESV-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.55, ALogP 2.69, HBA 7, HBD 0, PSA 89.29, QED 0.54
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)CC1
InChIKey: FZYWLCBEJSDKCN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.63, ALogP 1.85, HBA 8, HBD 0, PSA 97.63, QED 0.58
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: XLLGGQFSYXUBMS-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.74, ALogP 2.61, HBA 6, HBD 1, PSA 72.7, QED 0.86
Compound (SMILES): Cc1ccc(CNC(=O)C[S+]([O-])CC(=O)O)cc1
InChIKey: CUWXNCKFXYYJLE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 269.32, ALogP 0.44, HBA 3, HBD 2, PSA 89.46, QED 0.73
Compound (SMILES): COCCN(C(=O)COC(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: LAQARVJMDXLKFA-MDZDMXLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.47, ALogP 1, HBA 9, HBD 2, PSA 149.86, QED 0.33
Compound (SMILES): Cc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)c1ccc(N2CCCC2)nc1
InChIKey: BZGQDTCRWYZFSL-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.56, ALogP 4, HBA 4, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1OCC
InChIKey: UCIDXHXWKSCMMA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: S1P1 assay: The method involves contacting the receptor with a suitable concentration of an inventive compound to bring about activation of the receptor. The contacting can take place in vitro, for example in carrying out an assay to determine the S1P receptor activation activity of an inventive compound undergoing experimentation related to a submission for regulatory approval.
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 311.34, ALogP 3.6, HBA 6, HBD 0, PSA 70.27, QED 0.69
Compound (SMILES): CCc1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: RPRAVGGJCZKCHT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 347.44, ALogP 2.67, HBA 4, HBD 0, PSA 67.59, QED 0.83
Compound (SMILES): CCOc1cc(S(=O)(=O)NCCc2ccccc2C)c(OCC)cc1-n1cnnn1
InChIKey: ODYBWCSDOHUZFX-UHFFFAOYSA-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 431.52, ALogP 2.29, HBA 8, HBD 1, PSA 108.23, QED 0.52
Compound (SMILES): CCc1ccc(C(C(=O)NCc2ccc(OC)cc2)N(CCOC)C(=O)Cc2cccs2)cc1
InChIKey: BJMRTYUUYBCDRP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.63, ALogP 4.39, HBA 5, HBD 1, PSA 67.87, QED 0.42
Compound (SMILES): CC(C)(C)N(Cc1cc2ccccc2nc1O)C(=O)C1CCCCC1
InChIKey: XXBLHIXPLHMJBL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.47, ALogP 4.65, HBA 3, HBD 1, PSA 53.43, QED 0.88
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCC3CCCO3)c(O)c2c1
InChIKey: ILQPFMCXGDXMRQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 455.54, ALogP 2.67, HBA 6, HBD 2, PSA 108.83, QED 0.57
Compound (SMILES): CSCC[C@H](Nc1ncnc2sc(C)c(C)c12)C(=O)O
InChIKey: QENTUGHGJHLJJR-VIFPVBQESA-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 311.43, ALogP 2.93, HBA 6, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccccc2)cs1
InChIKey: XOKHNCOIRPAHEJ-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccco1
InChIKey: LTXXSRLKTXSXBP-VOTSOKGWSA-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 281.23, ALogP 4.11, HBA 3, HBD 1, PSA 42.24, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccccc3SC)no2)cc1OC
InChIKey: SDAIQTGEMBIVPX-UHFFFAOYSA-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 370.43, ALogP 4.33, HBA 6, HBD 1, PSA 73.59, QED 0.65
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NC2CCCCCC2)c(C)n1C
InChIKey: XKRXAAGJGXHPMG-LFIBNONCSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.42, ALogP 3.39, HBA 3, HBD 1, PSA 57.82, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)c2cn(-c3ccc(F)c(Cl)c3)nn2)cc1
InChIKey: ALQJQTCTWZXIOL-UHFFFAOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.74, ALogP 3.6, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): CCOC(=O)c1sc2ncc(C(=O)c3cc(F)ccc3O)cc2c1C
InChIKey: KNACFTSEUZDGFY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 3.86, HBA 6, HBD 1, PSA 76.49, QED 0.57
Compound (SMILES): CCC(=O)Nc1cccc(-c2cn3cccc(C)c3n2)c1
InChIKey: FSYMRXSQDDJBTA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.34, ALogP 3.66, HBA 3, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): O=C(O)/C=C/c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: WRSQBHLTGLFCSJ-RUDMXATFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.73, ALogP 3.69, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1cc(NCc2ccccn2)ccc1Br
InChIKey: UOHWUQBNVLHKLT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.17, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.92
Compound (SMILES): NC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: MKVIIOWMZOUIBE-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 208.3, ALogP 1.87, HBA 1, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1
InChIKey: WXUIXHNYPXDFLK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 450.93, ALogP 3, HBA 8, HBD 2, PSA 126.83, QED 0.43
Compound (SMILES): COC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: DFTZGCDTALCVCE-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 488.95, ALogP 2.79, HBA 7, HBD 1, PSA 109.85, QED 0.64
Compound (SMILES): Cc1nc(Nc2ccc(O)cc2)c2c3c(sc2n1)CCCC3
InChIKey: UPZBDIGFGBVZKQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.41, ALogP 4.33, HBA 5, HBD 2, PSA 58.04, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1OC
InChIKey: DUJDWXZEBDJCII-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 315.33, ALogP 2.73, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): Nc1nc(Nc2ccccc2)nc(N2CCOCC2)c1[N+](=O)[O-]
InChIKey: CHFYKUKTQWPKSI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.32, ALogP 1.55, HBA 8, HBD 2, PSA 119.44, QED 0.64
Compound (SMILES): COc1cccc(C(=O)CSc2nc3cccnc3n2C)c1
InChIKey: UBEJDQAZXCGLCH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.38, ALogP 2.95, HBA 6, HBD 0, PSA 57.01, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N
InChIKey: GEIDEERBHDTMMB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.72, ALogP 2.53, HBA 6, HBD 2, PSA 100.59, QED 0.67
Compound (SMILES): CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1
InChIKey: PRKPTIKXTZOQSG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.37, ALogP 0.22, HBA 7, HBD 0, PSA 99.21, QED 0.71
Compound (SMILES): Cc1ccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)cc1
InChIKey: HXWLGAKFZXCLOH-UHFFFAOYSA-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 346.39, ALogP 1.7, HBA 6, HBD 0, PSA 92.76, QED 0.61
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1ccccc1
InChIKey: KNXWBZHPJBRBAQ-UHFFFAOYSA-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 315.39, ALogP 3.59, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): Cl.c1coc(CN(Cc2ccco2)c2ncnc3c2oc2ccccc23)c1
InChIKey: BRUKSKIVHLULAH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.36, ALogP 4.77, HBA 6, HBD 0, PSA 68.44, QED 0.46
Compound (SMILES): O=C(CN1CCN(c2ccccc2O)CC1)Nc1cccnc1Cl
InChIKey: IQCIAMQLXSSYJV-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.82, ALogP 2.2, HBA 5, HBD 2, PSA 68.7, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)OCc1cc(-c2ccccc2Cl)on1
InChIKey: UITGCCIJHSVLSQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 9004 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.76, ALogP 4.74, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)Nc1ccccn1
InChIKey: GQADUFZVZPUJGA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.69, ALogP 3.06, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): Cc1n[nH]c2c1C(c1ccc(-c3ccccc3C#N)o1)C(C#N)=C(N)O2
InChIKey: LQCITFUQIIMVHZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.35, ALogP 3.07, HBA 6, HBD 2, PSA 124.65, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n(-c2ccccn2)n1
InChIKey: CLTIJOXTKDYRSE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.54, ALogP 3.39, HBA 6, HBD 1, PSA 97.19, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1-n1cnnn1
InChIKey: WWCYRUGZDZQJTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.3, ALogP 2.22, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1.Cl
InChIKey: QSSFSLXWPGBWGB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.58, ALogP 1.48, HBA 7, HBD 1, PSA 91.42, QED 0.65
Compound (SMILES): CCCSc1nc2cc(OC)c(OC)cc2c(=N)n1CCCN1CCOCC1
InChIKey: BISWIAQUGOELCK-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 406.55, ALogP 2.76, HBA 8, HBD 1, PSA 72.6, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIKey: YSDQOZUSMVZHIZ-RVDMUPIBSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.39, ALogP 4.14, HBA 5, HBD 1, PSA 98.85, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: JLRIRMTXWAPWHK-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.34, ALogP 3.83, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1
InChIKey: OSMCTIPCHCNCCY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.45, ALogP 3.67, HBA 8, HBD 1, PSA 86.48, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccnc1Cl
InChIKey: VDTWORJEDVRIDQ-CMDGGOBGSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 258.71, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): C=C(C)CN(CC)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1
InChIKey: NCBIPCHJDXPIQS-UHFFFAOYSA-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 409.55, ALogP 2.37, HBA 4, HBD 0, PSA 70.16, QED 0.62
Compound (SMILES): Nn1c(Cc2cccc3ccccc23)nnc1SCCOc1ccc(Br)cc1
InChIKey: FXGLYTICQZTCBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.38, ALogP 4.67, HBA 6, HBD 1, PSA 65.96, QED 0.25
Compound (SMILES): CCC(C(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: YOUWVLSTAZVPHM-UHFFFAOYSA-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 240.3, ALogP 3.77, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc4c(c3)OCCO4)sc2n1
InChIKey: QBGFNQXJGAXHGH-UHFFFAOYSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 438.55, ALogP 4.57, HBA 7, HBD 1, PSA 76.58, QED 0.65
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccccc2C)c1C
InChIKey: DMMRQBBZSDFPMH-UHFFFAOYSA-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 300.36, ALogP 3.37, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccco3)cc2nn1CC
InChIKey: WNIBSLPPWDJKLF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 2.98, HBA 5, HBD 1, PSA 69.29, QED 0.76
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1csc(NNc2nc(CCN3C(=O)c4ccccc4C3=O)cs2)n1
InChIKey: LZIOYNNUNGZVMC-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 544.62, ALogP 3.72, HBA 10, HBD 2, PSA 124.6, QED 0.24
Compound (SMILES): CC1CC2=Nc3ncnn3C(c3ccccc3)C2=C(O)C1
InChIKey: TWUFWCQFIWNORU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.33, ALogP 3.2, HBA 5, HBD 1, PSA 63.3, QED 0.87
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIKey: NJQKDZWCYHHQGC-UHFFFAOYSA-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 380.43, ALogP 2.05, HBA 7, HBD 1, PSA 93.01, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: IAMKUCQRBIIMCL-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.32, ALogP 0.68, HBA 5, HBD 0, PSA 83.76, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCOc2ccccc2)c(Cl)cc1Cl
InChIKey: NWBBFMWVZOTXRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)
Measurement: IC50 = 10.42 nM (pChEMBL 7.980000019073486)
Descriptors: MW 389.26, ALogP 2.45, HBA 4, HBD 2, PSA 98.49, QED 0.74