lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1
InChIKey: BFQKPARFGMWPRS-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 404.85, ALogP 1.86, HBA 6, HBD 0, PSA 84.74, QED 0.78
Compound (SMILES): COc1ccccc1CNC(=O)CSC1=NCCS1
InChIKey: JPBPDUVRZCHYBH-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 296.42, ALogP 2.15, HBA 5, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCN(c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)C2=O)cc1
InChIKey: HRRFTGUQEIPVJM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.61, ALogP 1.93, HBA 7, HBD 0, PSA 90.47, QED 0.56
Compound (SMILES): CCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
InChIKey: UULVYDHBIHOGQV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.5, ALogP 2.03, HBA 7, HBD 2, PSA 98.3, QED 0.63
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccc(C)cc3)C(=O)N3CCCC3)cc2c1
InChIKey: CPBPJHSSTIDGOD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.53, ALogP 4.87, HBA 4, HBD 1, PSA 65.9, QED 0.62
Compound (SMILES): Cc1nc(N)sc1-c1csc(NCc2ccccc2)n1
InChIKey: RMMSGACHNAARPR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.43, ALogP 3.77, HBA 6, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): CN1CCN(C(c2ccc(Br)cc2)c2cc(Cl)c3cccnc3c2O)CC1
InChIKey: NPFPTWPOQPRCIZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.78, ALogP 4.69, HBA 4, HBD 1, PSA 39.6, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2c(O)n[s+]([O-])c2c1
InChIKey: HEMARIRAUVSIOZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.18, ALogP 1.48, HBA 7, HBD 1, PSA 142.46, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)c2cc(C)sc2N)cc1
InChIKey: ILFMZWVQSYJKTL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.32, ALogP 3.18, HBA 3, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: VMPZWTMXGJDGKM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.61, ALogP 2.72, HBA 8, HBD 1, PSA 106.42, QED 0.49
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)Nc1cccc(Cl)c1
InChIKey: JMFVBEVXLZOVQT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.85, ALogP 2.84, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccco1)N1CCN(CC2CC3C=CC2C3)CC1
InChIKey: XUXJIMUBNHLXLE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92420 nM (pChEMBL 4.033999919891357)
Descriptors: MW 286.37, ALogP 2.25, HBA 3, HBD 0, PSA 36.69, QED 0.8
Compound (SMILES): O=C(c1cccs1)N(Cc1cc2ccccc2nc1O)c1ccccc1
InChIKey: VPWJVPJKURCGOU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 360.44, ALogP 4.85, HBA 4, HBD 1, PSA 53.43, QED 0.57
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(C2CC2)c1=O
InChIKey: MBYZIPIRDJTRMQ-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.29, ALogP 0.9, HBA 6, HBD 0, PSA 63.91, QED 0.79
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3cccn3-c3ccc(C)c(C)c3)C(=O)N=C2S1
InChIKey: PVMWAMRIDPIZDK-PHMXDFFTSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3906 nM (pChEMBL 5.409999847412109)
Descriptors: MW 377.47, ALogP 4.12, HBA 5, HBD 1, PSA 73.81, QED 0.82
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIKey: WBBBQIISBCADLP-VOTSOKGWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.41, ALogP 1, HBA 6, HBD 1, PSA 103.95, QED 0.85
Compound (SMILES): Cc1cc(Cl)n2c(nc3cc(F)c(F)cc32)c1C#N
InChIKey: ZRMURZLAKFYTGW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 277.66, ALogP 3.6, HBA 3, HBD 0, PSA 41.09, QED 0.59
Compound (SMILES): CC(C)Cc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)o1
InChIKey: NAINPQPZTTYFPH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 384.89, ALogP 3.2, HBA 6, HBD 0, PSA 72.64, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1cccc(F)c1
InChIKey: NTZFMUWFXFTZDP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 437.86, ALogP 3.64, HBA 5, HBD 1, PSA 73.1, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1
InChIKey: XRWGRMWJPGTBDY-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 449.45, ALogP 5.46, HBA 3, HBD 3, PSA 87.3, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: JARWUGJIHRBVCI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 406.46, ALogP 1.81, HBA 7, HBD 2, PSA 113.81, QED 0.42
Compound (SMILES): Cc1nc2ccccc2[nH]c(=O)c1=NNc1ccc([N+](=O)[O-])cc1
InChIKey: DZXGMVIFXDWOMY-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 323.31, ALogP 2.07, HBA 6, HBD 2, PSA 113.28, QED 0.57
Compound (SMILES): COC(=O)c1ccc(NC(S)=Nc2ccccn2)cc1
InChIKey: DWZLBWQNMNGXIJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 287.34, ALogP 2.9, HBA 4, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): O[C@H](CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: QJHCTHPYUOXOGM-XMMPIXPASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.96, ALogP 4.66, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): Fc1ccccc1N1CCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)CC1
InChIKey: AWZOFKGUIRYYRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.28, ALogP 4.5, HBA 5, HBD 0, PSA 45.4, QED 0.64
Compound (SMILES): CCCCCOc1ccc(OC(=O)c2ccncc2)cc1
InChIKey: HQBSNIDDYLTICY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 285.34, ALogP 3.87, HBA 4, HBD 0, PSA 48.42, QED 0.44
Compound (SMILES): Cc1cccc(C)c1N=C(S)N(CCN1CCCCCC1)Cc1ccco1
InChIKey: KCJLZXYNCMXIOW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.58, ALogP 5.19, HBA 3, HBD 1, PSA 31.98, QED 0.42
Compound (SMILES): O=C([O-])c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.[K+]
InChIKey: CWWPIIJZTMDIRE-UHFFFAOYSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.28, ALogP 3.47, HBA 3, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)[O-])[C@H]2SC1.[Zn+2]
InChIKey: TVMXJQZBKOMFQK-OOARYINLSA-L
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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.42, ALogP -1.13, HBA 8, HBD 4, PSA 176.33, QED 0.27
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)c1OC
InChIKey: YGFLAGSTDGKPQS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.35, ALogP 2.5, HBA 6, HBD 2, PSA 103.52, QED 0.84
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(CCC#N)c3n2)CC1
InChIKey: SISBLAFYRINPLK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 411.42, ALogP 1.8, HBA 8, HBD 0, PSA 90.94, QED 0.65
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-IEYLFTFUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCN4CCCC4C3)n2)cc1
InChIKey: HHTPQGFGDMSKOS-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.53, ALogP 3.96, HBA 6, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): Cc1n[nH]c(S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C(=O)O)n1
InChIKey: CSPCBMRFIAQQRW-YVLHZVERSA-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 401.88, ALogP 4.56, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): Nc1c(-c2ccccc2)cnn1-c1cccc([N+](=O)[O-])c1
InChIKey: CCZMCCQJAWHSOU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.29, ALogP 3.03, HBA 5, HBD 1, PSA 86.98, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: GBTHDCJMNYIKOS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.48, ALogP 2.86, HBA 6, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): CSc1nc(SCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CC(C)(C)OC4
InChIKey: OCHQCBWRUUFKTQ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 459.62, ALogP 5.16, HBA 9, HBD 1, PSA 81.27, QED 0.25
Compound (SMILES): CCCCC(=O)NNC(=S)NC(=O)CCC
InChIKey: IMTJUJRNBQHIHM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 245.35, ALogP 1, HBA 3, HBD 3, PSA 70.23, QED 0.5
Compound (SMILES): COc1cc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)c(C(=O)O)cc1OC
InChIKey: FSULYXCULMDLOG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 481.56, ALogP 4.8, HBA 8, HBD 2, PSA 110.64, QED 0.27
Compound (SMILES): Oc1ccc(Nc2nc3ccccc3nc2Nc2ccc(O)cc2)cc1
InChIKey: NUFBJECQMAPTMN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.37, ALogP 4.53, HBA 6, HBD 4, PSA 90.3, QED 0.41
Compound (SMILES): Cc1ccc(C2C=C(c3ccccc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1
InChIKey: WBUQEPJWSLOSEB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 10895.87 nM (pChEMBL 4.960000038146973)
Descriptors: MW 385.43, ALogP 3.3, HBA 6, HBD 1, PSA 80.12, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIKey: FBNQJCMFBUWHMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.37, ALogP 3.46, HBA 4, HBD 1, PSA 57.7, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)N(C)c3ccccc3)noc1-2
InChIKey: FORYESFIEOBZHJ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 334.38, ALogP 3.73, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1
InChIKey: OUINVCDTVSLHKU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.36, ALogP 4.06, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2Oc2ccc(Cl)cc2)S1
InChIKey: CERLIWVZUDWLJS-ZROIWOOFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.78, ALogP 4.46, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIKey: MIXDDEBAVCGTFF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.5, ALogP 2.77, HBA 5, HBD 2, PSA 91.65, QED 0.52
Compound (SMILES): C[C@]12CC[C@H]3c4ccc(OC[C@H]5CO5)cc4CC[C@H]3[C@H]1CC[C@@H]2O
InChIKey: RBGCCCXOAAJQHS-JFIKLWAKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.45, ALogP 3.68, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): O=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)NCCCc1ccccc1
InChIKey: WCIANKWDHCYZRX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.91, ALogP 4.61, HBA 4, HBD 1, PSA 63.99, QED 0.42
Compound (SMILES): Cn1nc([N+](=O)[O-])c2c(-c3nc4ccccc4s3)c(N)n(C3CCCCC3)c2c1=O
InChIKey: CSNUVOADLRVGSU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 4982.94 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.49, ALogP 4.01, HBA 9, HBD 1, PSA 121.87, QED 0.39
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3cnccn3)sc2c1
InChIKey: YBXRLEIBTIFFGJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.34, ALogP 2.74, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): Nc1[nH]nc2nc(NCc3ccccc3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: FBPDAPTUUYWCKJ-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 384.49, ALogP 3.71, HBA 5, HBD 3, PSA 82.86, QED 0.49
Compound (SMILES): Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O
InChIKey: GLDBKXQJVBLMMN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.43, ALogP 2.6, HBA 5, HBD 3, PSA 64.6, QED 0.75
Compound (SMILES): CCOC(=O)/C(=C\OCCOc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: ZDBHWPVWGKCDKO-SSZFMOIBSA-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 381.26, ALogP 4.99, HBA 4, HBD 0, PSA 44.76, QED 0.28
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3nnc4scc(-c5ccccc5)n34)ns2)cc1
InChIKey: XNSSWXOEWXFONS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.6, ALogP 5.02, HBA 9, HBD 1, PSA 85.07, QED 0.36
Compound (SMILES): CCCc1nc(SCC(=O)c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: IUROYAWEAIFHQK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.46, ALogP 1.95, HBA 8, HBD 0, PSA 86.85, QED 0.37
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(COCC(=O)O)oc2cc1OC(=O)C(C)(C)C
InChIKey: SWBYTQOMOHKNHD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 492.53, ALogP 4.46, HBA 8, HBD 1, PSA 120.86, QED 0.3
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)C[C@@H](O)C(=O)O.O=C(O)C[C@@H](O)C(=O)O
InChIKey: GTHHLZDYRHLACN-WRCJVSMQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): CC(/C=C(\NC(=O)c1ccccc1)C(=O)N=Nc1c(O)[nH]c2ccc(C)cc12)=C\c1ccccc1
InChIKey: WTNLEHQIGQPAKG-DCXCHONBSA-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 464.53, ALogP 6.21, HBA 4, HBD 3, PSA 106.91, QED 0.18
Compound (SMILES): C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)NCCCNc2ncc(C(F)(F)F)cc2Cl)N1C(=O)c1ccccc1
InChIKey: SFKAKLSTVKMKLC-NGOKVRLYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 557.02, ALogP 5.75, HBA 4, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): C/C(=C\c1ccco1)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIKey: LXZNLIFWDLPZFL-YRNVUSSQSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.38, ALogP 3.67, HBA 5, HBD 1, PSA 89.25, QED 0.9
Compound (SMILES): CCOC(=O)CNC(=O)CNC(=O)Cn1ccc2ccccc2c1=O
InChIKey: DVTZFWHHPRGJSW-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: High Throughput Screening Assay for Hsp70 Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 786 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.36, ALogP -0.2, HBA 6, HBD 2, PSA 106.5, QED 0.68
Compound (SMILES): CCSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1
InChIKey: RECAENDZIRULKY-HNNXBMFYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.49, ALogP 4.47, HBA 6, HBD 2, PSA 93.04, QED 0.61
Compound (SMILES): Cc1cc(OCC(=O)Nc2nc[nH]n2)ccc1Cl
InChIKey: DDSVUTNMKCJKGE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 266.69, ALogP 1.78, HBA 4, HBD 2, PSA 79.9, QED 0.88
Compound (SMILES): CN1C(=O)NC(c2ccccc2)C2=C1CN(Cc1ccco1)C2=O
InChIKey: QYHBGPGRISIUIS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.35, ALogP 2.27, HBA 3, HBD 1, PSA 65.79, QED 0.94
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: NFMWPJAIRPCVRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 420.45, ALogP 3.44, HBA 6, HBD 1, PSA 92.78, QED 0.5
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: YDLXVACJVUFWFZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.4, ALogP 3.36, HBA 4, HBD 1, PSA 79.62, QED 0.76
Compound (SMILES): COc1ccc2[nH]c3c(NCCCN4CCCC4=O)ncnc3c2c1
InChIKey: VPMWWEYQBKGSBU-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.4, ALogP 2.54, HBA 5, HBD 2, PSA 83.14, QED 0.67
Compound (SMILES): C=CCn1c(=N)c(C(=O)NCCCOC)cc2c(=O)n3cccc(C)c3nc21
InChIKey: QBNFLGUHTKBXSS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.44, ALogP 1.39, HBA 7, HBD 2, PSA 101.48, QED 0.37
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSc3nccn3C)n2)cc1
InChIKey: QGFBFJBHEFCMAZ-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 327.42, ALogP 2.53, HBA 8, HBD 2, PSA 94.54, QED 0.7
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c(C)n1-c1ccc(F)cc1
InChIKey: CAMRHMQUOCRPFO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.43, ALogP 3.38, HBA 5, HBD 1, PSA 80.64, QED 0.66
Compound (SMILES): N#CCSc1nc2cc(C(=O)N3CCCC3)ccc2c(=O)n1Cc1ccccc1
InChIKey: PGZPZHXOMKOLJY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.5, ALogP 3.3, HBA 6, HBD 0, PSA 78.99, QED 0.48
Compound (SMILES): C=CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O
InChIKey: KVQJECNXKYJJHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.89, ALogP 2.49, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): Cc1c(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)n(C)oc1=O
InChIKey: SSHFVWOULVUDFW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 > 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 313.36, ALogP 3.3, HBA 6, HBD 0, PSA 74.06, QED 0.73
Compound (SMILES): CNc1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: FMDWEFVHOMUZOE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.4, ALogP 2.71, HBA 5, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): NN=C(S)NCc1cccnc1
InChIKey: APBGERKKEPNJPX-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 182.25, ALogP 0.33, HBA 3, HBD 3, PSA 63.3, QED 0.2
Compound (SMILES): Cc1nc2cc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)ccc2[nH]1
InChIKey: QRQHIDRJXYUMGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.18, ALogP 4.8, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): COc1cccc(Nc2ncc3nc(C)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: QUHZORDJQYUJFQ-OAHLLOKOSA-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 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.41, ALogP 2.43, HBA 8, HBD 1, PSA 91.16, QED 0.74
Compound (SMILES): CO/N=C\[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](C)/C=C\CC(=O)OC
InChIKey: IYRHQKRWPCBLGJ-HPWKVCSFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 368.46, ALogP 2.03, HBA 6, HBD 1, PSA 94.06, QED 0.31
Compound (SMILES): Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1cccc(Cl)c1
InChIKey: QFBNCPDZJWRRDI-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 431.95, ALogP 5.94, HBA 5, HBD 2, PSA 72.52, QED 0.34
Compound (SMILES): CCn1cc(Cl)c(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIKey: PTLAQTLSCWEFCV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.74, ALogP 2.58, HBA 5, HBD 1, PSA 65.38, QED 0.95
Compound (SMILES): COc1cccc(Nc2nc(-c3ccc(O)cc3)cs2)c1
InChIKey: IFCQEPWFSBLITN-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 298.37, ALogP 4.27, HBA 5, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: XNFNZYZDXSOHLL-IQGXZWDMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 675.7, ALogP 5.71, HBA 7, HBD 0, PSA 90.31, QED 0.21
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: MRBXGCKSWCHGMQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.22, ALogP 4.97, HBA 3, HBD 1, PSA 51.47, QED 0.7
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(c4ccccn4)CC3)cc12
InChIKey: BCEVFOSLYGIEEU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 437.96, ALogP 4.41, HBA 6, HBD 0, PSA 54.26, QED 0.48
Compound (SMILES): Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCCc1ccccc1
InChIKey: SNJVUCGDUCHHFW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.3, ALogP 1.37, HBA 7, HBD 1, PSA 133.2, QED 0.6
Compound (SMILES): COc1c(N2CCN(C(S)=NC3CC4CCC3C4)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: MYZZWCWRCHQXRN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 17858 nM (pChEMBL 4.75)
Descriptors: MW 528.65, ALogP 4.17, HBA 6, HBD 2, PSA 87.37, QED 0.34
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)OC1c1ccc(C(C)C)cc1
InChIKey: WAIRJEDFUSEKGC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.83, ALogP 4.7, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4nc(C(F)F)c(Cl)c4C)C3SC2)s1
InChIKey: UKYSLASHEMIDQU-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 13920 nM (pChEMBL 4.860000133514404)
Descriptors: MW 551.02, ALogP 2.47, HBA 10, HBD 2, PSA 130.31, QED 0.38
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccccc2F)ccc2cccnc12
InChIKey: MUKYQISWKUJOTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.38, ALogP 4.68, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1O
InChIKey: LGBGGISYAWFAHS-AWNIVKPZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.52, ALogP 4.41, HBA 6, HBD 2, PSA 101.93, QED 0.39