lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1
InChIKey: FLDMJIGMBFGOEA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.55, ALogP 4.57, HBA 5, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): Clc1ccccc1-c1nnc(COc2ccccc2)o1
InChIKey: FMDOPZVZMPMJHF-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 286.72, ALogP 3.97, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): O=C(c1cc(-c2ccccc2O)on1)N1CCCCC1
InChIKey: LGARGKHXPIECIR-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 272.3, ALogP 2.67, HBA 4, HBD 1, PSA 66.57, QED 0.91
Compound (SMILES): CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2c1CCC2
InChIKey: TWYLGNRUTLFWAM-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 461.61, ALogP 3.27, HBA 5, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cccc(F)c2)c(OC)c1
InChIKey: RNZAGJQEQDMRIV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.42, ALogP 5.09, HBA 5, HBD 2, PSA 89.8, QED 0.44
Compound (SMILES): Cc1c(C(=O)N(C)c2cccc(C(F)(F)F)c2)sc2nc3n(c(=O)c12)CCCCC3
InChIKey: AJHDNFBWWDXNCY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.47, ALogP 4.79, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccccc1F
InChIKey: IRTYUUHWFLXCBQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.47, ALogP 4.53, HBA 5, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): Cc1nc2cnc(OCc3ccccc3)nc2n(CCc2ccccc2)c1=O
InChIKey: SFIIGZLCQWHAEJ-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 372.43, ALogP 3.32, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): Cc1cc(N2CCCC2)ccc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O
InChIKey: GKRGATGXXZPPAZ-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 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 384.48, ALogP 2.79, HBA 4, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@@]12C
InChIKey: VFIXMNNTMUYHEG-FKRYTKDZSA-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 450.49, ALogP 3.47, HBA 6, HBD 0, PSA 85.38, QED 0.52
Compound (SMILES): CCOc1ccc(Nc2nc(-c3cccc(Cl)c3)c3c(n2)-c2ccccc2OC3)cc1
InChIKey: MMGJDEUFXHYNOR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.91, ALogP 6.5, HBA 5, HBD 1, PSA 56.27, QED 0.39
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1
InChIKey: UVZONPSPEPDCIY-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 426.5, ALogP 2.67, HBA 8, HBD 1, PSA 102.66, QED 0.61
Compound (SMILES): COc1ccc(CN2COc3ccc4c(oc(=O)c5ccccc54)c3C2)cc1OC
InChIKey: NJVDDQXRHJZGQB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.43, ALogP 4.32, HBA 6, HBD 0, PSA 61.14, QED 0.37
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3Cl)n(-c3cc(Cl)ccc3O)cc2n(C)c1=O
InChIKey: AWJFFOWPXJDAAG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.26, ALogP 3.71, HBA 6, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): CN(C)CCCNc1cc(N2CCN(C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: AENKLECMPIDNQO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.65, ALogP 4.86, HBA 7, HBD 1, PSA 64.85, QED 0.37
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)c2cccc(N(C)C)c2)cc1OCC
InChIKey: SMMHMSVMAAQRHY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.5, ALogP 3.07, HBA 6, HBD 1, PSA 77.1, QED 0.57
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(NCc2ccccc2)ncn1
InChIKey: JJQXYIZIEYWJDJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.33, ALogP 4.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): O=C(O)C(Oc1ccc2ccc(=O)oc2c1)c1ccccc1
InChIKey: RSJIHDBGVSYSFI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.28, ALogP 3, HBA 4, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): CCCn1nc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O
InChIKey: GYYZRDHFIYPADC-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 365.39, ALogP 2.83, HBA 6, HBD 1, PSA 82.45, QED 0.77
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)Oc1ccc(F)cc1)c1ccc(C(=O)OC)cc1
InChIKey: IGYVXKNVIKZVEP-CAOOACKPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.49, ALogP 5.97, HBA 4, HBD 1, PSA 64.63, QED 0.41
Compound (SMILES): CCOc1ccc(CNC(=O)CSc2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)cc1
InChIKey: ISDAOFUJGIKXHV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 482.01, ALogP 4.89, HBA 7, HBD 1, PSA 81.93, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(-c3nc4ccccc4[nH]3)cc2c1
InChIKey: DDQXELHKBSPERR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.48, ALogP 5.93, HBA 3, HBD 1, PSA 58.89, QED 0.42
Compound (SMILES): Cc1nnc(N2CCC(C(=O)NCCc3ccccc3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIKey: VPJMCVVRUVDMNJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.02, ALogP 4.66, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): COc1ccccc1NC(=O)c1cc2c(=O)n(Cc3cccs3)ccc2nc1C
InChIKey: WHUSNVVTSDQOSV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.48, ALogP 4.08, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc(Cl)c3)c12
InChIKey: UCPHDGROVFOLTK-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: Cytoprotection confirmation (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.86, ALogP 3.69, HBA 8, HBD 0, PSA 69.38, QED 0.52
Compound (SMILES): Cc1cccc(C)c1-n1ncc(C(=O)NCCN2CCN(C)CC2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: HOEMWJGPCUIGAD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 524.71, ALogP 3.58, HBA 7, HBD 1, PSA 82.94, QED 0.62
Compound (SMILES): Cn1cnc2c(=O)oc3ccc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3c21
InChIKey: MBFRELXMKRMVOE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 458.93, ALogP 2.84, HBA 7, HBD 0, PSA 88.65, QED 0.44
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccccc2C)cc(-c2ccccc2)n1
InChIKey: WHLCPIYAZGOMPS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.46, ALogP 4.49, HBA 4, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): N#Cc1cccc(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3(=O)=O)c1
InChIKey: RBEBQZRNCYNMHX-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 527.99, ALogP 5.46, HBA 5, HBD 1, PSA 107.34, QED 0.38
Compound (SMILES): COCCNC(=O)C1(CC(C)C)C=CCN1C(=O)c1ccccc1
InChIKey: UTNFULQGVRQPIO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.43, ALogP 2.25, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)c1
InChIKey: KUYDKYFMDXJFDO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.58, ALogP 3.83, HBA 8, HBD 2, PSA 98.94, QED 0.6
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc(OCC)c1OCC
InChIKey: BXOOCWYXJXNJCK-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 441.48, ALogP 2.69, HBA 8, HBD 1, PSA 100.79, QED 0.54
Compound (SMILES): N#Cc1ccc(CS(=O)(=O)c2nnnn2-c2ccccc2)cc1
InChIKey: NOZWSNQNHKHQMX-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.35, ALogP 1.51, HBA 7, HBD 0, PSA 101.53, QED 0.72
Compound (SMILES): CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-UQRMEHQUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2nc2n3CCCC2)CC1
InChIKey: COSMASUPSYLOPY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.45, ALogP 2.5, HBA 7, HBD 0, PSA 59.31, QED 0.71
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12
InChIKey: QJTFRTFYLPXMOZ-HJRFMTFNSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 650.69, ALogP 2.83, HBA 11, HBD 0, PSA 161.42, QED 0.21
Compound (SMILES): COc1ccc(Nc2c3c(nc4ccc(NC(=O)/C=C/c5cccc(OC)c5OC)cc24)CCCC3)cc1OC
InChIKey: GDLCHXBEXYXYFA-SFQUDFHCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 539.63, ALogP 6.54, HBA 7, HBD 2, PSA 90.94, QED 0.23
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)sc2c1
InChIKey: DEUQYVNLSFSZKP-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.42, ALogP 5.03, HBA 5, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): Cc1cn2c(=O)cc(COc3ccccc3NC(=O)c3ccc(C(C)(C)C)cc3)nc2s1
InChIKey: RZPHIRZGYVNPAP-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.56, ALogP 5.19, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc(NC2(c3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIKey: VPYVEKADPCJIAA-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.42, ALogP 4.25, HBA 5, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1cc(C(=O)c2ccc(C)cc2)c(=O)c2ccc(C)nc21
InChIKey: WZZYDFOAOYUFHV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.93, ALogP 4.55, HBA 6, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): COc1ccc(CNc2nc(-c3ccco3)nn2S(=O)(=O)c2ccc(Cl)cc2)cc1OC
InChIKey: HCSGGGIFQQPOAA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.93, ALogP 4.06, HBA 9, HBD 1, PSA 108.48, QED 0.41
Compound (SMILES): CCCCOc1ccccc1CC1C(=O)Nc2ccc(Br)cc21
InChIKey: YCMSDQMGMAHFMT-UHFFFAOYSA-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 374.28, ALogP 4.91, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): C#C[C@]1(O)CC[C@@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C
InChIKey: IMSSROKUHAOUJS-WHZJULEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.44, ALogP 3.92, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): Cc1nc2cnc(N3CCOCC3)nc2n(Cc2ccc(F)cc2)c1=O
InChIKey: TVMMUPCWDMSACV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.37, ALogP 1.52, HBA 7, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): COc1cccc(N2C(=O)CSC23C(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc23)c1
InChIKey: RWXKQBSFUKCCJJ-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 493.97, ALogP 4.27, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): COc1ccc(-n2c(=O)c(C)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: FCRALQSACSRZNV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.4, ALogP 0.9, HBA 8, HBD 1, PSA 85.17, QED 0.75
Compound (SMILES): CCCC(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIKey: CHACYFKHMPEPQH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.39, ALogP 2.88, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCCN1CCN(c3cc(Cl)ccc3C)CC1)C(=O)CO2
InChIKey: MVXPAKIPBLQCDB-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 592.16, ALogP 2.73, HBA 7, HBD 1, PSA 102.5, QED 0.4
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCc4ccccc4)c3n2)CC1
InChIKey: QABXFTWQZGZMGY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 479.59, ALogP 3.34, HBA 8, HBD 0, PSA 72.08, QED 0.39
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(F)cc2)c1C
InChIKey: ZOKFYOOULASAGA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.35, ALogP 2.88, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3nn(-c4ccc(C)cc4)c(=O)n(C)c3=O)CC2)cc1
InChIKey: LNBXHWZHALCMQD-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.48, ALogP 1.21, HBA 8, HBD 0, PSA 89.67, QED 0.61
Compound (SMILES): COCC#Cc1ccc(C2C(C)CCC3C(=O)N4C(CCC(C)C4c4ccc(C#CCOC)cc4)C(=O)N32)cc1
InChIKey: RWKHXLWNDKZCNK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 538.69, ALogP 4.73, HBA 4, HBD 0, PSA 59.08, QED 0.53
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIKey: XNZKOXSLLCUTPF-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 439.5, ALogP 5.05, HBA 5, HBD 0, PSA 55.32, QED 0.47
Compound (SMILES): COCC(=O)Nc1c(C(=O)Nc2ccc(C)cc2)oc2ccccc12
InChIKey: OBMZNRCWZYFALW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.36, ALogP 3.58, HBA 4, HBD 2, PSA 80.57, QED 0.74
Compound (SMILES): Cc1noc(C)c1-c1nc(NC2CC2)c2ccccc2n1
InChIKey: XCINVDNLCCXLLT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.33, ALogP 3.48, HBA 5, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): Cc1cc(C)c(NC(=O)CCCN2C(=O)COc3ccc(C)cc32)c(C)c1
InChIKey: SZQBUSAEXRJVIZ-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.46, ALogP 4.06, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(OC)nc21
InChIKey: MCFRLPGSJHTESG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.38, ALogP 1.63, HBA 7, HBD 0, PSA 79.13, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: SDKNNMYXQAURSF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 707945.8 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 448.47, ALogP 4.56, HBA 5, HBD 1, PSA 75.19, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cnc(SCC(=O)NCC3CCCO3)n(C)c2=O)cc1C
InChIKey: WJIDFEFYOGJOKU-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 430.53, ALogP 2.04, HBA 7, HBD 2, PSA 102.32, QED 0.51
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2Nc2ccccc2)cc1
InChIKey: UYHNZFMACSLUPZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.38, ALogP 3.59, HBA 4, HBD 1, PSA 58.12, QED 0.8
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: RDCMUVUUEFVYFO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.51, ALogP 4.02, HBA 5, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2ccoc2)ncn1
InChIKey: KZHIUGGNTASZHY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.28, ALogP 2.97, HBA 5, HBD 0, PSA 55.3, QED 0.72
Compound (SMILES): CCOCN(C(=O)Cn1cnc2cc(C)c(C)cc21)c1c(C)cccc1CC
InChIKey: WFSUGCXKTCUZRS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.5, ALogP 4.55, HBA 4, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): Clc1ccc(CNc2ncnc3onc(-c4ccc(Cl)cc4)c23)cc1
InChIKey: QVAXULWFDMAHOY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.23, ALogP 5.2, HBA 5, HBD 1, PSA 63.84, QED 0.53
Compound (SMILES): CCCn1c(C(C)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2ccccc21
InChIKey: ZPESNRBDVQAQQF-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.94, ALogP 6.3, HBA 7, HBD 1, PSA 85.88, QED 0.27
Compound (SMILES): Cc1ccc(CNc2nc3ccccc3c3nc(-c4cccc(C)c4)nn23)cc1
InChIKey: KXFNCRBIDWASLX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.47, ALogP 5.17, HBA 5, HBD 1, PSA 55.11, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCC2(CCN(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: GKVKQIYBEVGLPA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.57, ALogP 3.91, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=C(Nc1cccc(F)c1)C1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1
InChIKey: VXRYQXWTXAUVHV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.39, ALogP 4.64, HBA 4, HBD 1, PSA 58.12, QED 0.63
Compound (SMILES): COc1ccc(C2CC(=O)N(Cc3cccc(C)c3)c3c2c(C)nn3-c2nc(C)cc(C)n2)c(OC)c1
InChIKey: ZXAYJYSXVKZCLJ-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 497.6, ALogP 4.98, HBA 7, HBD 0, PSA 82.37, QED 0.37
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc(C(=O)NCc2ccccc2)cc1OC
InChIKey: PBYSPPLGPRSRJV-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.47, ALogP 3.65, HBA 5, HBD 2, PSA 85.89, QED 0.55
Compound (SMILES): O=C1CC[C@H](OCc2ccccc2)CCN1[C@H](CSc1ccccc1)Cc1ccccc1
InChIKey: ALKJYODMHPFGDB-UIOOFZCWSA-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 445.63, ALogP 5.99, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccc(OCC)cc2)cc1
InChIKey: DKBBUDPSPJJWLL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.45, ALogP 4.04, HBA 5, HBD 1, PSA 84.52, QED 0.63
Compound (SMILES): CCOc1ccc(Oc2nc(NCC(C)C)nc(NC(C)(C)C)n2)nn1
InChIKey: TZMRLAWHEGLBAK-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 361.45, ALogP 3.13, HBA 9, HBD 2, PSA 106.97, QED 0.73
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(N3CCOCC3)c2c1
InChIKey: NAWIJJCAKBEGFD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.45, ALogP 3.2, HBA 5, HBD 0, PSA 41.49, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1
InChIKey: HEAXMWABSKJMTI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 3515 nM (pChEMBL 5.449999809265137)
Descriptors: MW 418.47, ALogP 1.37, HBA 6, HBD 0, PSA 85.38, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)OCc2cc(=O)n3nc(-c4cccs4)sc3n2)cc1
InChIKey: OOGXAQDIRALUBK-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.45, ALogP 3.54, HBA 8, HBD 0, PSA 73.56, QED 0.5
Compound (SMILES): Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccco4)cc3n(CC(=O)Nc3ccc(C)c(F)c3)c2=O)cc1
InChIKey: CLXCZZRLWFCCCJ-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 540.55, ALogP 4.07, HBA 7, HBD 2, PSA 115.34, QED 0.32
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3Cl)c3c2cnc2ccccc23)cc1
InChIKey: YTOPEILPCODMSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.82, ALogP 6.03, HBA 3, HBD 0, PSA 30.71, QED 0.38
Compound (SMILES): Cc1ccc2c(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)coc2c1C
InChIKey: MWVDVZUMNUSYOG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.89, ALogP 4.59, HBA 3, HBD 0, PSA 36.69, QED 0.66
Compound (SMILES): CC(C)Oc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: PSPAWIWVOJWSTF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.34, ALogP 4.47, HBA 3, HBD 1, PSA 51.47, QED 0.77
Compound (SMILES): O=c1[nH]c2ccc(NCc3ccc(-c4cccc(Cl)c4)o3)cc2[nH]1
InChIKey: ZPOCNXYHYJFMCM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.78, ALogP 4.38, HBA 3, HBD 3, PSA 73.82, QED 0.52
Compound (SMILES): Fc1ccc(C(Nc2ccc(Cl)c(C(F)(F)F)c2)c2nnc(-c3ccccc3)o2)cc1
InChIKey: YLUXMSUUVSLRHA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.82, ALogP 6.75, HBA 4, HBD 1, PSA 50.95, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccc(C(C)(C)C)cc4)ccc32)cc1
InChIKey: SVOCGKNZZWRBND-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 462.62, ALogP 5.69, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)c1
InChIKey: BBONEJKTGABJHG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 518.6, ALogP 2.82, HBA 8, HBD 1, PSA 102.64, QED 0.42
Compound (SMILES): Cc1ccc(N(Cc2cccs2)C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: TZJYJLHLBUDUQR-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 356.88, ALogP 5.95, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): COc1ccc(N2CC(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1
InChIKey: WNYSQFXPWZKVBY-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 459.52, ALogP 1.25, HBA 6, HBD 1, PSA 105.25, QED 0.7