lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(-c2nc3cc4ccccc4cc3nc2-c2ccccc2)c1
InChIKey: TVSHEJXAVPFDIX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.46, ALogP 6.13, HBA 4, HBD 0, PSA 44.24, QED 0.34
Compound (SMILES): C[N+](C)(C)C1=NNC2=Nc3ccccc3SC2=C1
InChIKey: IDDSKENHGJTBEQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 259.36, ALogP 2.33, HBA 4, HBD 1, PSA 36.75, QED 0.73
Compound (SMILES): Cc1nc2c(Br)cc(Br)cc2cc1O
InChIKey: CFQPLIFZQANEHN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.98, ALogP 3.77, HBA 2, HBD 1, PSA 33.12, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cn3cc(C(=O)O)ccc3n2)cc1
InChIKey: FYMLPOXBAZJDJK-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 = 1962 nM (pChEMBL 5.710000038146973)
Descriptors: MW 316.34, ALogP 2.1, HBA 5, HBD 1, PSA 88.74, QED 0.8
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(OCC(=O)O)c(Cl)c1
InChIKey: LPANKCMNOHEJLB-ACAGNQJTSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.83, ALogP 3.81, HBA 6, HBD 2, PSA 133.02, QED 0.79
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(-c3cn4cccnc4n3)ccc2C)c1
InChIKey: OUFRDVWPQVPCOV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.43, ALogP 3.97, HBA 6, HBD 1, PSA 77.75, QED 0.56
Compound (SMILES): CCCCC[C@H](O)/C=C\[C@@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-UIODNQDVSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): COC(=O)C1(Cc2ccccc2)C2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC(F)(F)F)cc4)c3CC2CN1C(=O)c1ccccc1
InChIKey: RHUHLOATDMWRHJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 671.72, ALogP 6.24, HBA 6, HBD 0, PSA 81.08, QED 0.21
Compound (SMILES): COc1cc(N=c2ssnc2Cl)c(OC)cc1Cl
InChIKey: VOQMETKMNGYFQC-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 323.23, ALogP 3.76, HBA 6, HBD 0, PSA 43.71, QED 0.81
Compound (SMILES): COc1cc(CNc2ccc(N3CCCC3)cc2)ccc1OCc1ccccc1F
InChIKey: QKTUUPCFPKVPHG-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 406.5, ALogP 5.63, HBA 4, HBD 1, PSA 33.73, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(C#N)c(Oc2ccccc2)nc1-c1ccccc1
InChIKey: VTKBDLHBAOQTAO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.37, ALogP 4.59, HBA 5, HBD 0, PSA 72.21, QED 0.63
Compound (SMILES): COc1ccc2nc(NCCN=C(S)NCCCN3CCOCC3)c(C#N)cc2c1
InChIKey: VTPFMGSSTNGTAN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.56, ALogP 2.12, HBA 7, HBD 3, PSA 94.8, QED 0.24
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)c1
InChIKey: VQIIRERRLVLKQA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.5, ALogP 3.21, HBA 7, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(S)cc32)CC1
InChIKey: FSMMNOOABRVLIP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.53, ALogP 3.97, HBA 4, HBD 1, PSA 6.48, QED 0.78
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1
InChIKey: WQJKEHDVZWHTDT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 318.4, ALogP 2.95, HBA 5, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: DAKDWEDFCMMLIC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.5, ALogP 4.75, HBA 3, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): CCC(=O)NCCCNc1nc2c(C)cccc2cc1C#N
InChIKey: SEONXVBLGCGMKL-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.37, ALogP 2.74, HBA 4, HBD 2, PSA 77.81, QED 0.8
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(O)nc12
InChIKey: VMJBNJNVAXEBQR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.6, ALogP 4.2, HBA 8, HBD 1, PSA 83.2, QED 0.38
Compound (SMILES): c1ccc(CCNc2nc3ccccc3n3nnnc23)cc1
InChIKey: COBFUWCMGQAOEH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.33, ALogP 2.33, HBA 6, HBD 1, PSA 68, QED 0.62
Compound (SMILES): CCN1CSC(=S)N(Cc2ccc(OC)cc2)C1
InChIKey: POLBPICNUOKUOO-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.43, ALogP 2.77, HBA 4, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CN(C)C(=O)CSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1
InChIKey: BODLXOCESVMLAZ-INIZCTEOSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.55, ALogP 3.54, HBA 7, HBD 2, PSA 113.35, QED 0.53
Compound (SMILES): CCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1
InChIKey: ZLBIJHLTFLOTDR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.5, ALogP 4.71, HBA 5, HBD 2, PSA 91.34, QED 0.43
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O
InChIKey: MHDUPYHBAPIONE-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.41, ALogP 2.49, HBA 5, HBD 2, PSA 101.57, QED 0.77
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4ncc(Cl)c4C)C3SC2)s1
InChIKey: CMDBCEFATJNRLA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 501.02, ALogP 1.54, HBA 10, HBD 2, PSA 130.31, QED 0.43
Compound (SMILES): Cc1ccc(/C(C#N)=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: PJJARSYRNWSUPJ-OQLLNIDSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.28, ALogP 3.97, HBA 3, HBD 0, PSA 66.93, QED 0.36
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: LCDHNNJJZLCNQF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.34, ALogP 4.81, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N=C(N)Nc2nc3ccccc3o2)cc1
InChIKey: NBHVHLPLQHSPON-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.31, ALogP 2.4, HBA 4, HBD 2, PSA 102.74, QED 0.57
Compound (SMILES): [O-][N+]1=c2ccc(Nc3ccccc3)cc2=NC12CCCCC2
InChIKey: QEKYDTGXFOVMRB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.37, ALogP 2.71, HBA 3, HBD 1, PSA 50.46, QED 0.68
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)C1=NCCN1
InChIKey: PHMXXFCOEZYAHA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.21, ALogP 1.53, HBA 4, HBD 2, PSA 62.72, QED 0.88
Compound (SMILES): CCSc1cnn(-c2ccccc2)c(=O)c1SCC
InChIKey: RHIIWOOAQBPGAP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.43, ALogP 3.46, HBA 5, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIKey: XTAQOPQLTSEANH-KRWDZBQOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 472.54, ALogP 2.37, HBA 7, HBD 3, PSA 139.48, QED 0.45
Compound (SMILES): C=CCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)n1CC=C
InChIKey: QXOGUJBLFGTMLN-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 339.42, ALogP 3.25, HBA 6, HBD 0, PSA 67.91, QED 0.44
Compound (SMILES): O=C(CSCc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: OZVDWCWYBLMCMF-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 389.48, ALogP 5.23, HBA 4, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): Cc1ccccc1-c1nc2cc(N)ccc2o1
InChIKey: UETQYGACINQVKI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 224.26, ALogP 3.39, HBA 3, HBD 1, PSA 52.05, QED 0.64
Compound (SMILES): Cc1cc(SCC#N)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: IKRWSIONZWYJSC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.38, ALogP 3.63, HBA 5, HBD 0, PSA 53.98, QED 0.55
Compound (SMILES): CCN(CC)Cc1oc(CO)cc(=O)c1O
InChIKey: WFEXVZXSHXQWAZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 227.26, ALogP 0.68, HBA 5, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)cc1
InChIKey: RVXPVWMMLRIREY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.4, ALogP 3.81, HBA 6, HBD 2, PSA 99.03, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)c3ccccc23)cc1
InChIKey: NBVRWDCUJIJGPR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 523.57, ALogP 5.19, HBA 7, HBD 0, PSA 106.53, QED 0.22
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3sc4ccccc4c3Cl)cc2)nc(OC)n1
InChIKey: MWLPNRDFKQUNBR-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 564.07, ALogP 4.29, HBA 9, HBD 3, PSA 131.54, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(NS(=O)(=O)c2ccccc2)c1)c1ccccc1
InChIKey: UKPRQOGKDXAOGI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.47, ALogP 2.99, HBA 5, HBD 3, PSA 112.57, QED 0.43
Compound (SMILES): COc1ccc2nc(O)c(CN(CC3CCCO3)C(=O)Nc3ccccc3OC)cc2c1
InChIKey: GVJKUALUBUTVOO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.5, ALogP 4.17, HBA 6, HBD 2, PSA 93.15, QED 0.58
Compound (SMILES): CCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C
InChIKey: AASKXWWMUDSDHE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.47, ALogP 3.56, HBA 7, HBD 0, PSA 66.24, QED 0.55
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1noc2c1CCc1ccccc1-2
InChIKey: NYBAWNUFRLLODH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.91, ALogP 5.21, HBA 5, HBD 1, PSA 72.95, QED 0.48
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1cccc(Br)c1
InChIKey: ZIPKOOJBTOGOMO-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_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 52685 nM (pChEMBL 4.28000020980835)
Descriptors: MW 445.36, ALogP 3.12, HBA 6, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)c3C#N)C2=O)cc1
InChIKey: XZFGAHCCRVGBDU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 0, PSA 83.29, QED 0.77
Compound (SMILES): COc1ccc(C(=O)c2sc3nc(C)cc(-c4cccs4)c3c2N)cc1OC
InChIKey: YWYCTYVHZWHOAQ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 22648 nM (pChEMBL 4.639999866485596)
Descriptors: MW 410.52, ALogP 5.16, HBA 7, HBD 1, PSA 74.44, QED 0.46
Compound (SMILES): C=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Sc1ccc(C)cc1
InChIKey: CYXFDRLGDRWQEK-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 363.49, ALogP 4.6, HBA 5, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1
InChIKey: NENBBJMKGNIMAB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 345.4, ALogP 4.26, HBA 2, HBD 3, PSA 70.23, QED 0.65
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N4CCCCCC4)oc3nc2c1
InChIKey: SAOLFVJKWWRQDK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.38, ALogP 4.31, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): COc1ccc(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)cc1
InChIKey: DPENLASUQFVBGY-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.59, ALogP 5.03, HBA 4, HBD 2, PSA 66.07, QED 0.39
Compound (SMILES): COc1cc(O)cc(OC)c1OC
InChIKey: VTCDZPUMZAZMSB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 184.19, ALogP 1.42, HBA 4, HBD 1, PSA 47.92, QED 0.77
Compound (SMILES): COCCNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BXCJWVWJJYQBRU-FMNIHWTGSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.54, ALogP 4.08, HBA 4, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): COc1cccc2cc(-c3ccnc(N)n3)oc12
InChIKey: RSZAYWALYOLGAU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.25, ALogP 2.48, HBA 5, HBD 1, PSA 74.17, QED 0.75
Compound (SMILES): N#C/C(=C\c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1)c1nc2ccccc2[nH]1
InChIKey: FENLBYHKIDETIU-QGOAFFKASA-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 460.49, ALogP 3.21, HBA 8, HBD 1, PSA 120.55, QED 0.35
Compound (SMILES): O=C(CC(SCCO)c1ccc2c(c1)OCO2)c1ccco1
InChIKey: NAQUPBNATUIZMR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.37, ALogP 3.05, HBA 6, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): CC(c1ccccc1)N1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc32)C1
InChIKey: ACHMGWNIZPALEQ-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 417.56, ALogP 5.07, HBA 4, HBD 2, PSA 62.19, QED 0.62
Compound (SMILES): O=C(CCC1COc2ccccc2O1)NCc1ccco1
InChIKey: NBHYJZVCXZMVJU-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.31, ALogP 2.52, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): CN(Cc1ccco1)c1ncncc1-c1ccccc1Cl
InChIKey: MSDMFDCUCAYBKZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 299.76, ALogP 4.03, HBA 4, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): O=C(Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12)c1cc2ccccc2o1
InChIKey: SSYULCGLNCOCIO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 5.82, HBA 4, HBD 2, PSA 84.48, QED 0.39
Compound (SMILES): Nc1nc(-c2ccccc2)cn1N
InChIKey: PDRGDRQVKOPWFY-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 174.21, ALogP 0.85, HBA 4, HBD 2, PSA 69.86, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2ccc3ccccc3c2s1.O=C(O)CCCCC(=O)O
InChIKey: IMMSJZWYOVOGLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.33, ALogP 4.23, HBA 3, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): CSc1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: SWYJZCPXLBPJIH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.55, ALogP 4.75, HBA 7, HBD 1, PSA 89.02, QED 0.38
Compound (SMILES): Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: UXSQYLZPGDXOHH-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.52, ALogP 2.3, HBA 8, HBD 0, PSA 89.52, QED 0.59
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: UUVOLNUFWRKWAI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.33, ALogP 3.18, HBA 5, HBD 0, PSA 80.52, QED 0.49
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(-n2ccnc2)ncn1
InChIKey: AXGQZXVLYUIGCJ-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 279.35, ALogP 2.39, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): N#C/C(=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nn(-c2ccccc2)c(N)c1C#N
InChIKey: INBVYGLWFSISQA-QGOAFFKASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 439.48, ALogP 4.29, HBA 8, HBD 1, PSA 137.8, QED 0.36
Compound (SMILES): OC1CCCN(c2c3c(nc4cc(-c5cccc(Cl)c5)nn24)CCC3)C1
InChIKey: DXXJMHKBQYKSBP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.87, ALogP 3.5, HBA 5, HBD 1, PSA 53.66, QED 0.75
Compound (SMILES): CCOC(=O)c1c(-n2c(C)cc(C=C3C(=O)NC(=O)NC3=O)c2C)sc2c1CCCC2
InChIKey: GSXNDIVWWUSWRK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 2.96, HBA 7, HBD 2, PSA 106.5, QED 0.43
Compound (SMILES): Cl.N=C(N)Nc1nc(O)c2cc(Br)ccc2n1
InChIKey: YXUOIIGDODIOPF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.1, ALogP 1.4, HBA 4, HBD 4, PSA 107.91, QED 0.47
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2nc(O)c3ccccc3n2)n1
InChIKey: RXMXCJXZDTUASP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.39, ALogP 3.51, HBA 6, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CCN(Cc2ccccc2)CC1
InChIKey: FOQXXUFWUPZUPE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.49, ALogP 3.64, HBA 5, HBD 1, PSA 79.35, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2ccc3c(c2)OCO3)c(C)c1
InChIKey: URXXWCUIYWGBRM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.55, ALogP 4.34, HBA 5, HBD 2, PSA 71.03, QED 0.75
Compound (SMILES): CCCOCC(O)CC(CC)C(=O)NN=C(S)Nc1ccccc1
InChIKey: LTTUBZGAAXCKRI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 353.49, ALogP 2.62, HBA 4, HBD 4, PSA 82.95, QED 0.17
Compound (SMILES): Cc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2Cc2ccco2)cc1
InChIKey: VJQYBYDYRCOOAO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.43, ALogP 3.87, HBA 6, HBD 0, PSA 70.03, QED 0.43
Compound (SMILES): Cc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1ccc(Br)cn1
InChIKey: NKTXJIIXEYIJKQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.32, ALogP 4.73, HBA 4, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccccc1
InChIKey: RJHRTUIYWPXJEO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.58, ALogP 1.59, HBA 8, HBD 1, PSA 120.41, QED 0.49
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1nc2ccccc2s1
InChIKey: RIKBFBCCSLJUHN-OQLLNIDSSA-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 429.52, ALogP 4.28, HBA 6, HBD 1, PSA 62.3, QED 0.5
Compound (SMILES): CN(C)C(=S)NC(=O)c1cccc(Cl)c1
InChIKey: VJZNEZSJHXIWAM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.73, ALogP 1.92, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): Oc1c(-c2ccccc2)nnc2ccccc12
InChIKey: DCVQXYWIIQWVKR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Nc1nc2c3ccccc3nc(C3CC3)n2n1
InChIKey: VENYYHKTSJZZIX-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 225.25, ALogP 1.74, HBA 5, HBD 1, PSA 69.1, QED 0.68
Compound (SMILES): CCOC(=O)CCSc1nc(C)c2cc(OC)ccc2n1
InChIKey: NORWWCXIBHEXDH-UHFFFAOYSA-N
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.39, ALogP 2.99, HBA 6, HBD 0, PSA 61.31, QED 0.46
Compound (SMILES): CCc1c(C)c2ccc(OCC(=O)OC(C)C)c(C)c2oc1=O
InChIKey: GYGUKFHVTLLUMK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.37, ALogP 3.3, HBA 5, HBD 0, PSA 65.74, QED 0.62
Compound (SMILES): CCN(CCCNC(=O)CCc1nc(-c2ccc(C)cc2)no1)c1cccc(C)c1
InChIKey: UXNSRPYCGXGIHH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.53, ALogP 4.32, HBA 5, HBD 1, PSA 71.26, QED 0.51
Compound (SMILES): Cc1ccc(-n2[nH]c(=O)c3cccnc32)cc1
InChIKey: RVMYCAZASWLQEQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.25, ALogP 2.02, HBA 3, HBD 1, PSA 50.68, QED 0.69
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccccn3)nc2c1)C1CCCCC1
InChIKey: LSTQFCLDGQRHFH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.4, ALogP 4.14, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: CURQVWLJTVJIHK-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 457.51, ALogP 1.93, HBA 7, HBD 1, PSA 106.94, QED 0.61
Compound (SMILES): COC(=O)CSc1ccc(C#N)c(SCC(=O)OC)c1
InChIKey: VXNYDOWOXFFSOQ-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.38, ALogP 2.09, HBA 7, HBD 0, PSA 76.39, QED 0.59
Compound (SMILES): CC12C=C(/C=C/C=C/c3ccccc3)C(C)(C1)C(/C=C/c1ccccc1)CC2=O
InChIKey: ZQFUBYANRIKBOH-SXZOPZGESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.53, ALogP 6.9, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): N#Cc1c(NC(=S)NC(=O)Cc2cccs2)sc2c1CCCCC2
InChIKey: QZNWJDHPYHYFNH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.54, ALogP 4.01, HBA 5, HBD 2, PSA 64.92, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)cc1
InChIKey: YYDPZFFISFJSCM-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 468.48, ALogP 4.06, HBA 5, HBD 1, PSA 85.24, QED 0.45