lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNc2nc3c(-c4ccc(C)cc4)nnn3c3ccccc23)cc1
InChIKey: DCJDJBIHWBMOGL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.47, ALogP 4.87, HBA 6, HBD 1, PSA 64.34, QED 0.46
Compound (SMILES): CCc1ccccc1N(C)C(=O)c1cc2c(s1)-c1c(C)cccc1OC2
InChIKey: PTNQEBOGLKCODJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.48, ALogP 5.45, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)Nc3cc(C)cc(C)c3)cc21
InChIKey: VYTNCYXHDZBOQG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.55, ALogP 4.7, HBA 5, HBD 2, PSA 71.3, QED 0.63
Compound (SMILES): C=CC[C@@H]1C=C[C@@H](O/N=C2/[C@H]3O[C@@H]3[C@@H](O)[C@H]3[C@H]2CCn2c(=O)n(-c4ccccc4)c(=O)n23)[C@@H](CO)O1
InChIKey: ZPIPMUZGLPUOCH-BNRZZKKDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 496.52, ALogP 0.14, HBA 11, HBD 2, PSA 132.74, QED 0.33
Compound (SMILES): CCN1C(NCc2ccc(OC)cc2)=N[C@@H](CCc2ccccc2)[C@H](C(=O)NCc2ccc(OC)cc2)[C@H]1C
InChIKey: KZBLTBYCTCLEQM-GOQOSDJISA-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 528.7, ALogP 4.81, HBA 6, HBD 2, PSA 75.19, QED 0.37
Compound (SMILES): CO[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)C(C)C
InChIKey: LMFKRLGHEKVMNT-AEIGPULVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.39, ALogP 0.33, HBA 6, HBD 2, PSA 79.23, QED 0.54
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C(C)n1c(=O)cc(-c2ccccc2)c2c(C)nn(C)c21
InChIKey: CWUYJAQTXZPVCA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 434.93, ALogP 4.87, HBA 5, HBD 1, PSA 68.92, QED 0.5
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)cn2C)CC1
InChIKey: YAPZQYXMJMRZDX-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 479.05, ALogP 3.37, HBA 5, HBD 0, PSA 65.86, QED 0.68
Compound (SMILES): CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccccc1F)C3
InChIKey: QWMDXBRCHFKKPY-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 381.45, ALogP 4.51, HBA 4, HBD 0, PSA 42.68, QED 0.62
Compound (SMILES): O=C(CSc1c2c(nc3cc(Cl)ccc13)CCCC2)N1CCN(c2ccccc2F)CC1
InChIKey: LFVBIHJWIPBRDF-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 470.01, ALogP 5.35, HBA 4, HBD 0, PSA 36.44, QED 0.48
Compound (SMILES): CC(C)NC(=O)N1CC2(CCN(C(=O)c3ccco3)CC2)C1
InChIKey: UZDOBCBBIPFXGU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.38, ALogP 1.94, HBA 3, HBD 1, PSA 65.79, QED 0.91
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(NCc3sccc3C)sc3c2CCC(C)C3)cc1
InChIKey: OYBPXFTUCINYOQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.64, ALogP 6.28, HBA 6, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): CN(C)c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIKey: BMEAWMCLBHWLHI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.45, ALogP 4.37, HBA 5, HBD 1, PSA 53.94, QED 0.58
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: OSKSYBWLLQCCGL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.44, ALogP 3.53, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: XLBYGHZFWSUZEI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.94, ALogP 3.03, HBA 8, HBD 1, PSA 75.94, QED 0.53
Compound (SMILES): COc1ccc(/C=C\C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: NZHGWWWHIYHZNX-NTMALXAHSA-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 327.34, ALogP 3.05, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): N#Cc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1
InChIKey: YODSSQDRQRNGHG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.36, ALogP 2.2, HBA 5, HBD 1, PSA 81.91, QED 0.94
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: UYOXGUDJSKVWBF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.57, ALogP 4.73, HBA 5, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): N[C@@H]1C=CC=C(C(=O)O)C1
InChIKey: KFNRJXCQEJIBER-ZCFIWIBFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 139.15, ALogP 0.28, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): COc1cccc(N2CC(NC(=O)c3ccco3)CC2=O)c1
InChIKey: GGSWGGXWZFAUBV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.31, ALogP 1.82, HBA 4, HBD 1, PSA 71.78, QED 0.93
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3C2c2ccc(C(C)C)cc2)cc1
InChIKey: JMRPUDYJFCIUCJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 465.55, ALogP 6.13, HBA 4, HBD 1, PSA 75.29, QED 0.35
Compound (SMILES): O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCCCC1
InChIKey: SPRBQTBRSXQXAI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 328.37, ALogP 4.26, HBA 4, HBD 0, PSA 76.59, QED 0.62
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](C[C@H]5CCCC[C@@]54C(C)=O)[C@@H]3CC(=O)[C@@]2(O)C1
InChIKey: DMAXEADUOQCSHM-QWCAXILQSA-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 444.61, ALogP 4.63, HBA 5, HBD 1, PSA 80.67, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2cccc(OC)c2)C4)cc1
InChIKey: CKAHCQWGVVAROY-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 429.47, ALogP 4.83, HBA 6, HBD 0, PSA 61.14, QED 0.42
Compound (SMILES): Cc1ccc(Nc2c(-c3c[nH]c4ccccc34)nc3cc(C)ccn23)cc1
InChIKey: JXSWLTNVDSIONV-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 352.44, ALogP 5.84, HBA 3, HBD 2, PSA 45.12, QED 0.43
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CC1)CN(c1ccncc1)C2
InChIKey: URJFKWHQSQMSLG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.37, ALogP 1.61, HBA 5, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): CCCn1c(C)nc2c(N3CCCN(Cc4ccccc4)CC3)nc(C)nc21
InChIKey: NRIUTADNNKWETL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.52, ALogP 3.57, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(C)c(Cl)c1
InChIKey: KOQPKRHUWNJPAL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.97, ALogP 4.44, HBA 6, HBD 1, PSA 94.47, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)CC(=O)c2ccc(C)cc2O)cc1
InChIKey: HAGNHCZVDLXREA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.31, ALogP 3.46, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): C[Se]CCC(N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 196.11
Compound (SMILES): COc1ccc(-n2ccn(Cc3ccccc3C)c(=O)c2=O)cc1
InChIKey: VQLDGUDSEBZDMW-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 322.36, ALogP 2.36, HBA 5, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)CO
InChIKey: JYGXADMDTFJGBT-HJIBMGEESA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.47, ALogP 1.78, HBA 5, HBD 3, PSA 94.83, QED 0.7
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C
InChIKey: AKUJBENLRBOFTD-HWPUDESJSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.5, ALogP 2.47, HBA 6, HBD 2, PSA 100.9, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1
InChIKey: WIDMTKWHTJQURR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.43, ALogP 0.95, HBA 7, HBD 3, PSA 139.48, QED 0.54
Compound (SMILES): Cn1cncc1C#Cc1ccc2cc(C3(O)CCCCC3)oc(=O)c2c1
InChIKey: GWLZBXPQTKXSTM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 348.4, ALogP 3.08, HBA 5, HBD 1, PSA 68.26, QED 0.69
Compound (SMILES): CCCN(C/C=C\I)[C@@H]1CCc2cccc(O)c2C1
InChIKey: QBXHUZJZYDSLRH-RXTQTKKPSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc(CSCc2ccccc2Cl)o1
InChIKey: JBRQFMFKKSOHQK-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 420.36, ALogP 5.99, HBA 3, HBD 1, PSA 42.24, QED 0.49
Compound (SMILES): CN1C[C@@H](CS(=O)(=O)N(C)C)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21
InChIKey: WYCMFCPHWDZHMR-OWQGQXMQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.51, ALogP 2.03, HBA 4, HBD 0, PSA 45.55, QED 0.84
Compound (SMILES): COc1ccc(CCNc2oc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2C#N)cc1OC
InChIKey: KCSWQACVMHEKGA-VQHVLOKHSA-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 465.51, ALogP 4.41, HBA 9, HBD 1, PSA 108, QED 0.44
Compound (SMILES): O=C(CSc1nc(-c2ccco2)nc2cc(=O)[nH]n12)Nc1ccccc1Cl
InChIKey: RSFJKHZNNITDSO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.84, ALogP 3.06, HBA 7, HBD 2, PSA 105.29, QED 0.5
Compound (SMILES): Cc1c(C)n(C)c2ccc(C(=O)NCc3cccc(F)c3)cc12
InChIKey: XLZGQWYTIQJDIN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.37, ALogP 3.86, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): Oc1cc(-c2cccnc2)cc2cccnc12
InChIKey: CGZAZVKTQXKENL-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 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(O)Cn2c3ccccc3c3ccccc32)c2cccc(C(=O)NCCO)c2)cc1
InChIKey: LDCHJGGXQHKHAS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 557.67, ALogP 4.08, HBA 6, HBD 3, PSA 111.87, QED 0.24
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCCN3CCCCC3C)c2n1
InChIKey: ANNKCZWRLGFVOS-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 454.62, ALogP 5.68, HBA 6, HBD 1, PSA 58.87, QED 0.37
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)c(C)c1
InChIKey: UHLQIIJPKYSNRL-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2159 nM (pChEMBL 5.670000076293945)
Descriptors: MW 328.28, ALogP 3.11, HBA 7, HBD 1, PSA 124.3, QED 0.58
Compound (SMILES): CCCCCNc1ncnc2c3ccccc3n(C)c12
InChIKey: UWDDJLUUYKSLHV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 268.36, ALogP 3.72, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(C#N)cc2)C3)cc1
InChIKey: PXJWXXINGUJNAZ-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.47, ALogP 3.31, HBA 4, HBD 0, PSA 56.57, QED 0.82
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(CN3C(=O)C(C)=C(c4ccc(C)cc4)S3(=O)=O)cc2)cc1
InChIKey: POYFULNDCFSLHO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.58, ALogP 4.04, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): COc1cccc(CN2c3ccccc3-c3nc(SCC(=O)Nc4cccc(C)c4)ncc3S2(=O)=O)c1
InChIKey: JAZKPURBEBOHJW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 532.65, ALogP 4.9, HBA 7, HBD 1, PSA 101.49, QED 0.27
Compound (SMILES): Cc1ccc(OCCSc2nc3ccc(NC(=O)c4ccco4)cc3s2)cc1
InChIKey: ACWREBPQADGTKE-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 410.52, ALogP 5.62, HBA 6, HBD 1, PSA 64.36, QED 0.32
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: OEVULQJWXGHHCA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.55, ALogP 2.72, HBA 9, HBD 0, PSA 76.38, QED 0.46
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)sc1C(=O)O)c1cccc(F)c1
InChIKey: ISXDEBHXVDTKLY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.36, ALogP 4.5, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1Cl
InChIKey: UNLKUONVUHHQMJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.33, ALogP 6.53, HBA 4, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2cccc(Cl)c2)on1
InChIKey: GFLPVVHGEGPCNV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.74, ALogP 3.98, HBA 5, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): COc1ccc(-c2cn3nc(N4CCC(C(=O)Nc5cccc(Cl)c5)CC4)sc3n2)cc1
InChIKey: PIPXVOQRNMCDFH-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 467.98, ALogP 4.97, HBA 7, HBD 1, PSA 71.76, QED 0.45
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: UMWJNQQMJJGINS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.39, ALogP 5.35, HBA 3, HBD 1, PSA 37.81, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)CN2C(=O)C3(SCC(=O)N3c3cc(C)cc(C)c3)c3ccccc32)c1
InChIKey: NPGZXADREBYMDD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.58, ALogP 4.23, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): COc1ccc(-c2nn(CC(=O)NCc3ccccc3)c3c2cnc2ccc(F)cc23)cc1
InChIKey: QKPLBNOHUOMRNU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.48, ALogP 4.72, HBA 5, HBD 1, PSA 69.04, QED 0.42
Compound (SMILES): Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1
InChIKey: HPUWOHDBVFZMDF-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 358.38, ALogP 1.57, HBA 8, HBD 2, PSA 123.98, QED 0.52
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: INONHADJQVPLII-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 480.01, ALogP 3.51, HBA 5, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: DARWTXHQOOFYSC-UHFFFAOYSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 503.49, ALogP 5.85, HBA 4, HBD 0, PSA 49.58, QED 0.49
Compound (SMILES): CCN(CCCNC(=O)CSc1cc(=O)n(C)c2ccccc12)c1ccccc1
InChIKey: SQKLIAYPDQQIPC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.56, ALogP 3.66, HBA 5, HBD 1, PSA 54.34, QED 0.43
Compound (SMILES): CC1C(=O)Nc2ccc(S(=O)(=O)NCc3ccc(N(C)C)cc3)cc2NC1=O
InChIKey: HFLMLGPJLXRILO-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 402.48, ALogP 1.76, HBA 5, HBD 3, PSA 107.61, QED 0.66
Compound (SMILES): NC(=O)c1ccnc2c(O)cccc12
InChIKey: CJMSWMJQHRURCL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 3238.6 nM (pChEMBL 5.489999771118164)
Descriptors: MW 188.19, ALogP 1.04, HBA 3, HBD 2, PSA 76.21, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(C(CNC(=O)C(=O)NCc2cccnc2)c2cccnc2)CC1
InChIKey: XHJYZHHXYAJEMW-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 474.57, ALogP 1.78, HBA 7, HBD 2, PSA 99.69, QED 0.48
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccoc3)n2)c1
InChIKey: RGLDLMWZYIGFBY-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 265.32, ALogP 3.66, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): COc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1Cl
InChIKey: WIXFEWJOWOCGLY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.82, ALogP 3.99, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2cccc(C#N)c2)cn1
InChIKey: GLVSPVHLHHCPEE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.34, ALogP 2.73, HBA 6, HBD 1, PSA 87.38, QED 0.8
Compound (SMILES): COC(=O)N1C(=O)[C@@](Cc2ccccc2)(c2ccccc2)N1C(=O)OC
InChIKey: AHTCBKHTVIFTIY-LJQANCHMSA-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 354.36, ALogP 2.72, HBA 5, HBD 0, PSA 76.15, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1F)C1CCCN(C(=O)N2CCOc3ccccc32)C1
InChIKey: ZQRLQLAIUNELOZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.45, ALogP 3.17, HBA 3, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1cccc(-c2noc(C)n2)c1
InChIKey: UOQRGRBQZVZXKM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.37, ALogP 4.01, HBA 5, HBD 2, PSA 89.28, QED 0.75
Compound (SMILES): Cc1oc2cc3oc(=O)c(CC(=O)NCC(=O)N[C@@H](C(=O)O)c4ccccc4)c(C)c3cc2c1C
InChIKey: MSXOSDJERSCOQW-XMMPIXPASA-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 476.49, ALogP 3.07, HBA 6, HBD 3, PSA 138.85, QED 0.35
Compound (SMILES): CCc1nc(Nc2cccc(O)c2)c2oc3ccccc3c2n1.Cl
InChIKey: CGDIYVMVUUBREL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 9773 nM (pChEMBL 5.010000228881836)
Descriptors: MW 305.34, ALogP 4.39, HBA 5, HBD 2, PSA 71.18, QED 0.59
Compound (SMILES): CC(C)NC(=O)N1CCCC2(CCN(C(=O)c3ccncc3)CC2)C1
InChIKey: TUOIIDHKCIEMIP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.46, ALogP 2.52, HBA 3, HBD 1, PSA 65.54, QED 0.9
Compound (SMILES): CCOC(=O)CSc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1
InChIKey: XELFRMQYZHXOOL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.46, ALogP 4.34, HBA 6, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2CC(=O)N1CCCCC1C
InChIKey: CCVCGZXHPRUNRJ-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 537.47, ALogP 3.93, HBA 7, HBD 0, PSA 84.62, QED 0.51
Compound (SMILES): Sc1nc(NCCc2ccccc2Cl)c2ccccc2n1
InChIKey: FBFXLGRMRJNUJO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.83, ALogP 4.23, HBA 4, HBD 2, PSA 37.81, QED 0.56
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc4c(c3)OCCO4)nc12
InChIKey: LGMVVPGMUXAPSG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.38, ALogP 3.33, HBA 6, HBD 1, PSA 69.68, QED 0.79
Compound (SMILES): CCOC(=O)/C=C1\CN(Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccccc21
InChIKey: XOAIDSPAPGQSTE-FOWTUZBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 447.51, ALogP 2.86, HBA 7, HBD 0, PSA 91.37, QED 0.48
Compound (SMILES): Clc1ccccc1-c1cncnc1NCc1cccs1
InChIKey: JTAFGFOGUPBQAC-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.8, ALogP 4.47, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1cccc(Cn2cccc2CNS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: DCOUEKHUWFKCIG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.34, ALogP 4.09, HBA 3, HBD 1, PSA 51.1, QED 0.65
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)c1ccccc1Br
InChIKey: DBPSPIPMZPIEKW-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 327.18, ALogP 4.25, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCC[C@@]21C
InChIKey: ZRVDANDJSTYELM-OZBJMMHXSA-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 286.46, ALogP 5.55, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
InChIKey: BIXYYZIIJIXVFW-FTWQFJAYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.69, ALogP -1.33, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): CCOc1ccc(CN2C(=O)C(=O)c3cccc(C)c32)cc1OC
InChIKey: VBDUWVKDEAQDFD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.36, ALogP 3.13, HBA 4, HBD 0, PSA 55.84, QED 0.79