lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN1C(=O)C2(c3ccccc31)C1CCCC=C1C(C#N)=C(N)C2(C#N)C#N
InChIKey: ZNGKIVGFDJUHRB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.44, ALogP 2.97, HBA 5, HBD 1, PSA 117.7, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)nc2c1
InChIKey: TYRKDNTVLBRNOD-WJDWOHSUSA-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 397.39, ALogP 5.03, HBA 6, HBD 1, PSA 117.73, QED 0.29
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(Cl)cc1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: XQNXZPNPMFRPFI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.88, ALogP 2.53, HBA 9, HBD 2, PSA 120.26, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccccc2F)no1
InChIKey: FVPVOHZCLHZWKY-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  6290 nM (pChEMBL 5.201000213623047)
Descriptors: MW 449.47, ALogP 4.4, HBA 8, HBD 2, PSA 106.07, QED 0.3
Compound (SMILES): NN=C(S)NCc1ccc2c(c1)OCO2
InChIKey: QDNGFJROOVPDTK-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 = 2796.9 nM (pChEMBL 5.550000190734863)
Descriptors: MW 225.27, ALogP 0.66, HBA 4, HBD 3, PSA 68.87, QED 0.23
Compound (SMILES): Cc1nnc(C)c2c(C)n(-c3ccccc3N)c(C)c12
InChIKey: AYTUMDQLEWFJFP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.35, ALogP 3.24, HBA 4, HBD 1, PSA 56.73, QED 0.69
Compound (SMILES): Oc1nc(CSc2ncnc3sccc23)nc2cc(C(F)(F)F)ccc12
InChIKey: MZTBDBIOXZFHSM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.4, ALogP 4.65, HBA 7, HBD 1, PSA 71.79, QED 0.4
Compound (SMILES): CCc1nc(NC(C)C)c2oc3ccccc3c2n1.Cl
InChIKey: PPAPAZOLVCNOPR-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 255.32, ALogP 3.76, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): Cc1ccc(Cl)c(OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: WBBCNDWPAZTOEG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.77, ALogP 3.44, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Cc1ccsc1/C=C/c1ccc2ccccc2n1
InChIKey: TZZRBHONFLVZSC-CMDGGOBGSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 251.35, ALogP 4.78, HBA 2, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1ccc(Br)o1
InChIKey: NLAQCTYPUSFWMR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.15, ALogP 4.45, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(CCN2CCOCC2)c1=O
InChIKey: MXDRIMMNVDLWSR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.37, ALogP 0.21, HBA 8, HBD 0, PSA 92.63, QED 0.63
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCC3)cc2c1
InChIKey: ZPGXMLVDODNRSO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.6, ALogP 3.07, HBA 9, HBD 1, PSA 92.43, QED 0.52
Compound (SMILES): CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSC(=S)N(CC)CC
InChIKey: GGWFPGAJYPEHPU-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.57, ALogP 4.4, HBA 9, HBD 1, PSA 93.38, QED 0.4
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2N2CCCCC2)cc1
InChIKey: BWMMXNNGYPFIOS-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 577.13, ALogP 4.63, HBA 6, HBD 2, PSA 115.89, QED 0.4
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)C[n+]3cccc(C)c3)cc2c1.[Br-]
InChIKey: YBAPKFCWIIEFOS-UHFFFAOYSA-M
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 310.33, ALogP 2.28, HBA 4, HBD 0, PSA 60.39, QED 0.42
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCOCC2)n1-c1ccccc1F
InChIKey: RNQAOWWHFXLYLK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.37, ALogP 2.27, HBA 7, HBD 0, PSA 90.5, QED 0.51
Compound (SMILES): O=c1c2oc3nc4c(cc3c2ncn1CCCc1ccccc1)CCCC4
InChIKey: DXQJBFHFTJDPBL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.43, ALogP 4.05, HBA 5, HBD 0, PSA 60.92, QED 0.55
Compound (SMILES): Cc1ccc(O)c(C2=Nc3ccccc3C2(C)C)c1
InChIKey: CIHJCGSRUKDBSR-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 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 251.33, ALogP 4.11, HBA 2, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): NC1=NC(=O)/C(=C/c2cn(CCC(=O)O)nc2-c2ccc(Cl)cc2)S1
InChIKey: IQHAXELCELAPMH-GHXNOFRVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4923.16 nM (pChEMBL 5.309999942779541)
Descriptors: MW 376.83, ALogP 2.61, HBA 6, HBD 2, PSA 110.57, QED 0.78
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: RTUPSKOSFSGHHZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.46, ALogP 1.88, HBA 5, HBD 2, PSA 109.57, QED 0.83
Compound (SMILES): CCCCc1ccc(-c2ccc(C)cc2O)nc1
InChIKey: NUSNSUWWFFIXST-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 241.33, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)CSc2ncnc3ccccc23)no1
InChIKey: KDDOCAGTMUZHJD-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 300.34, ALogP 2.66, HBA 6, HBD 1, PSA 80.91, QED 0.59
Compound (SMILES): Cc1c(C)c2cc(Cl)c(O)c(CN3CCCC(C)C3)c2oc1=O
InChIKey: CSECEVUEOJVQDB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.83, ALogP 4, HBA 4, HBD 1, PSA 53.68, QED 0.84
Compound (SMILES): O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: OMKWMWOQZYHYKA-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 464.53, ALogP 4.61, HBA 6, HBD 0, PSA 81.23, QED 0.39
Compound (SMILES): O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1cccs1
InChIKey: YFLGDBKFXXZCAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.94, ALogP 4.52, HBA 4, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1
InChIKey: XXCHTHVYNFKJHW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 331.44, ALogP 3.89, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): N#Cc1nc(-c2ccccc2)oc1N1CCCCC1
InChIKey: OELFWDJUJHELFS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 253.3, ALogP 3.2, HBA 4, HBD 0, PSA 53.06, QED 0.82
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3ccc(Br)s3)cc2)n1
InChIKey: CYGWXANUBOZIOG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.3, ALogP 4.35, HBA 6, HBD 0, PSA 61.19, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C(C(C)=O)C(=O)O)c(Br)c(O)c(O)c12
InChIKey: UOGZZDLPFGQPGB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 504.33, ALogP 4.35, HBA 7, HBD 3, PSA 126.06, QED 0.26
Compound (SMILES): CC(Oc1ccc(NC(=O)c2ccco2)cc1)C(=O)N1c2ccccc2CC1C
InChIKey: BWAGUYHGOJSUMU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.44, ALogP 4.28, HBA 4, HBD 1, PSA 71.78, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(C)c(N3CC(C)OC(C)C3)n2)cc1
InChIKey: WNUWUYIZADTROQ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.39, ALogP 2.77, HBA 5, HBD 0, PSA 51.14, QED 0.85
Compound (SMILES): CCOC(=O)CNC(=O)Nc1nnc(-c2ccc(OCC)cc2)o1
InChIKey: MAGMTQYKSCVBCL-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 334.33, ALogP 1.82, HBA 7, HBD 2, PSA 115.58, QED 0.74
Compound (SMILES): O=C(c1ccc(CSc2nc3cc[nH]cc-3n2)cc1)N1CCCCC1
InChIKey: JCWHDRABHHVZJS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.46, ALogP 3.83, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COCCCNC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12
InChIKey: UXBJMSCERFPFDH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.59, ALogP 2.24, HBA 7, HBD 2, PSA 112.46, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(OC)c3ccccc23)CC1
InChIKey: YESBTAXVSZLCGM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.47, ALogP 4.18, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCCC2
InChIKey: DETNLQOQRBNMBD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.49, ALogP 5.3, HBA 7, HBD 1, PSA 91.81, QED 0.41
Compound (SMILES): O=C(O)CC/C(=C\c1cc([N+](=O)[O-])ccc1Cl)c1nc2ccccc2s1
InChIKey: BDTWMPJAUNNKOC-PKNBQFBNSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 4166 nM (pChEMBL 5.380000114440918)
Descriptors: MW 388.83, ALogP 5.26, HBA 5, HBD 1, PSA 93.33, QED 0.46
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)cc2c1
InChIKey: QURJSJMDOQGACP-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 452.58, ALogP 4.34, HBA 9, HBD 1, PSA 89.19, QED 0.43
Compound (SMILES): Clc1ccc(N2N=C(c3cccs3)CC2c2ccco2)cc1
InChIKey: XYCOPXQUSIVJLY-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 328.82, ALogP 5.35, HBA 4, HBD 0, PSA 28.74, QED 0.65
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C#N)cc1)n2C1CCCC1
InChIKey: UXDXQXWYDLKKNC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.45, ALogP 3.34, HBA 6, HBD 1, PSA 96.47, QED 0.74
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nsnc2c1
InChIKey: GSCBKQRAURNVKC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.42, ALogP 2.91, HBA 6, HBD 2, PSA 68.3, QED 0.71
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(S)=Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: INWTXPABRGYZFG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 425.58, ALogP 1.06, HBA 5, HBD 3, PSA 122.09, QED 0.38
Compound (SMILES): Cc1ccc(CN(Cc2cccnc2)C(S)=Nc2cccc(Cl)c2C)cc1
InChIKey: SFOXSUVVSTUULR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.96, ALogP 5.97, HBA 2, HBD 1, PSA 28.49, QED 0.33
Compound (SMILES): S=C(NCc1ccncc1)Nc1ccc(Cl)cc1
InChIKey: CHVHGDZRWAXGSS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 277.78, ALogP 3.22, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): COC(=O)c1sc(N2CCN(c3ccc(Cl)cc3)CC2)nc1N
InChIKey: KAYAJDTZYMKHKJ-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 352.85, ALogP 2.49, HBA 7, HBD 1, PSA 71.69, QED 0.86
Compound (SMILES): CC(=O)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccs2)cc1
InChIKey: ADPPBIMJWRJFOW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 513.66, ALogP 6.2, HBA 4, HBD 2, PSA 82.27, QED 0.28
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1C
InChIKey: MQSVIDDELUAILF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 = 13334 nM (pChEMBL 4.880000114440918)
Descriptors: MW 298.41, ALogP 3.36, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)CSc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1OC
InChIKey: FNUHXDMNDGXFFY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.97, ALogP 5.52, HBA 5, HBD 1, PSA 60.45, QED 0.51
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: FDSRSBMERQOBIV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.5, ALogP 2.21, HBA 6, HBD 1, PSA 101.37, QED 0.67
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccco3)c2C#N)CO1
InChIKey: PUDAVCOWIIQGCB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.36, ALogP 3.32, HBA 5, HBD 1, PSA 75.26, QED 0.92
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)NCC1CCCO1
InChIKey: RFEGCNVXGZZOLE-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 13512 nM (pChEMBL 4.869999885559082)
Descriptors: MW 491.82, ALogP 3.59, HBA 7, HBD 2, PSA 93.21, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1C(=O)NNc1ccc(F)cc1
InChIKey: NVOSYLGKHYETHC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.25, ALogP 2.28, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): c1ccn2cc(C34CC5CC(CC(C5)C3)C4)nc2c1
InChIKey: UPHAIQRWKAVTEH-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 252.36, ALogP 3.8, HBA 2, HBD 0, PSA 17.3, QED 0.75
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nc(N3CCOCC3)s[n+]2-c2ccccc2)cc1
InChIKey: VFNINUYXEVKMLY-UHFFFAOYSA-M
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.43, ALogP 2.92, HBA 4, HBD 0, PSA 29.24, QED 0.69
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(Cl)cc1
InChIKey: PHDRERHAUSRLEP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 5404 nM (pChEMBL 5.269999980926514)
Descriptors: MW 359.9, ALogP 5.75, HBA 4, HBD 0, PSA 29.96, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)C1(c2ccccc2)CC1
InChIKey: BPVUHOOOGSVEBT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.57, ALogP 6.27, HBA 5, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C(=O)Nc2ncc(C)s2)C(C)C)c1
InChIKey: ASGCTENTJVTZBM-AWEZNQCLSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  59.19 nM (pChEMBL 7.228000164031982)
Descriptors: MW 331.44, ALogP 3.15, HBA 4, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)C1
InChIKey: YFKYNYYJWWJZAI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 471.07, ALogP 2.42, HBA 5, HBD 1, PSA 72.96, QED 0.56
Compound (SMILES): CCOc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: UGBBSFFHIRXSLS-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 345.41, ALogP 4.02, HBA 6, HBD 1, PSA 64.86, QED 0.57
Compound (SMILES): CC(C)c1onc(C(=O)Nc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIKey: CIKPXNFZCYWZAC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 309.71, ALogP 3.61, HBA 5, HBD 1, PSA 98.27, QED 0.69
Compound (SMILES): CCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc21
InChIKey: XHCYPJDZLUAMST-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 431.59, ALogP 6.37, HBA 5, HBD 0, PSA 38.13, QED 0.34
Compound (SMILES): COc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccccc3)n2C)c1
InChIKey: YTPADNBBXOIFMD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.47, ALogP 2.98, HBA 7, HBD 1, PSA 86.11, QED 0.47
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: LUKWDCGWWWXBMY-XFFZJAGNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.71, ALogP 3.61, HBA 5, HBD 1, PSA 89.1, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2cccc(C)c2)c1C
InChIKey: WNQDLOGIJYCHQZ-WQRHYEAKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.42, ALogP 3.36, HBA 4, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: GMZLCGMNQBSYCJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.56, ALogP 2.18, HBA 7, HBD 0, PSA 101.81, QED 0.5
Compound (SMILES): Cc1ccc(OCC(O)Cn2c(=N)n(Cc3ccccc3)c3ccccc32)cc1.Cl
InChIKey: NGZWFCOEEBPBTF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4110 nM (pChEMBL 5.386000156402588)
Descriptors: MW 387.48, ALogP 3.72, HBA 5, HBD 2, PSA 63.17, QED 0.51
Compound (SMILES): CN1c2ccccc2-c2nc3ccccc3n2C1c1ccccn1
InChIKey: PJMVKAMOHBUHOU-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 312.38, ALogP 4.1, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCc2ccc(Cl)cc2)n1
InChIKey: OOASQTUAULDLOP-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 380.84, ALogP 3.48, HBA 6, HBD 0, PSA 61.94, QED 0.54
Compound (SMILES): CCCC(c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1.Cl
InChIKey: FHAHVQFWDFBRQI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.49, ALogP 3.59, HBA 6, HBD 0, PSA 50.08, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4ccc(CC)cc4s3)cc2)CC1.Cl
InChIKey: MECJHOBSJACUPZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 = 18266 nM (pChEMBL 4.739999771118164)
Descriptors: MW 587.77, ALogP 3.92, HBA 8, HBD 0, PSA 103.36, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1)C(=O)OCc1ccccc1
InChIKey: KBERIYGEKPLRHZ-RXVVDRJESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 462.55, ALogP 3.79, HBA 5, HBD 3, PSA 113.18, QED 0.4
Compound (SMILES): CCOc1ccc(-n2nc3c(S)nnc(C)c3c2C)cc1
InChIKey: SSSYEWMEKZAAPX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.39, ALogP 3.12, HBA 6, HBD 1, PSA 52.83, QED 0.76
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C\c3ccc(C(=O)O)cc3)c3ccccc3C2=O)c1
InChIKey: IDUZPRRZHASGSP-STZFKDTASA-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 383.4, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.54
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1
InChIKey: BALGLXVDJIQVRU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.53, ALogP 5.2, HBA 6, HBD 0, PSA 61.19, QED 0.24
Compound (SMILES): COC(=O)C(NNc1ccccc1)(NC(=O)c1cccc(F)c1)C(F)(F)F
InChIKey: MOZHFDLHJUGQGC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.32, ALogP 2.6, HBA 5, HBD 3, PSA 79.46, QED 0.31
Compound (SMILES): O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)Nc1c(F)cccc1F
InChIKey: ZWNONAMYCCTMQE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 469.49, ALogP 2.86, HBA 7, HBD 1, PSA 101.74, QED 0.55
Compound (SMILES): COc1ccc(CCNc2nc(-c3sc(N)nc3C)cs2)cc1OC
InChIKey: GUMVJZGQTWCKFZ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.51, ALogP 3.83, HBA 8, HBD 2, PSA 82.29, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1
InChIKey: HZIRGSWUXCKODF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 441.51, ALogP 5.17, HBA 6, HBD 1, PSA 77.13, QED 0.3
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2nn(C)c(C)c2Cl)cc1
InChIKey: NSTONUHPDDLKGD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 319.82, ALogP 3.23, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc4c3CCCC4)ccc21
InChIKey: SQZZCLFRMZFOJV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.42, ALogP 2.81, HBA 5, HBD 1, PSA 81.31, QED 0.78
Compound (SMILES): CCC(C)Sc1cc(C(F)(F)F)c(C(=O)Nc2ccc(Cl)cc2)cn1
InChIKey: CUIMPVGWUUSQNC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 2384 nM (pChEMBL 5.619999885559082)
Descriptors: MW 388.84, ALogP 5.9, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1N1CCOCC1
InChIKey: DUDMDJGLKZRRBR-BQYQJAHWSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  25777 nM (pChEMBL 4.589000225067139)
Descriptors: MW 357.44, ALogP 2.64, HBA 5, HBD 2, PSA 66.74, QED 0.65
Compound (SMILES): COc1ccc(NC2=CC(c3cccc(OC)c3)N(c3ccc(OC)cc3)C2=O)cc1
InChIKey: DYSCFVBRAKTUAR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.48, ALogP 4.8, HBA 5, HBD 1, PSA 60.03, QED 0.6
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1ccc(Cl)s1
InChIKey: VTEPOGJTRWTCPH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.86, ALogP 4.84, HBA 5, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)CSc1n[nH]c2c3ccccc3nc-2n1
InChIKey: IYWZVSXMWXGDFG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 258.35, ALogP 3.21, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)c1ccc(F)cc1
InChIKey: VARLAVNRBMFTAD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): Cc1cc(C(=O)CSc2nncs2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: YWDYDNJEAANYAI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.46, ALogP 3.65, HBA 8, HBD 0, PSA 66.24, QED 0.5
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCc3ccccc3C2)o1
InChIKey: BHGCHTSXQYPASQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.38, ALogP 3.78, HBA 5, HBD 0, PSA 62.29, QED 0.73
Compound (SMILES): COc1ccc2cc(CN(C(=O)Nc3ccccc3OC)C3CCCC3)c(O)nc2c1
InChIKey: BPETUENXAKWTGE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.5, ALogP 4.93, HBA 5, HBD 2, PSA 83.92, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccccc1SNc1ccccn1
InChIKey: XKWXOKRHPNAZFU-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 247.28, ALogP 3.11, HBA 5, HBD 1, PSA 68.06, QED 0.51
Compound (SMILES): COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)C2CC2)cc1
InChIKey: OAQQNQSZRXPQQV-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 425.48, ALogP 3.41, HBA 6, HBD 0, PSA 74.3, QED 0.63