lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1CCc2c(c3ccccc3[nH]c2=O)O1
InChIKey: AYHZSOKNJRWFHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.28, ALogP 2.63, HBA 2, HBD 1, PSA 42.09, QED 0.82
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c1.Cl
InChIKey: QXIXDDOGCUMZEW-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 404.49, ALogP 2.27, HBA 5, HBD 2, PSA 112.23, QED 0.74
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(/C=C/C(=O)c3ccccc3)cc1)C2=O
InChIKey: KLXAQNORHSCOFZ-MDWZMJQESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  56720 nM (pChEMBL 4.245999813079834)
Descriptors: MW 397.39, ALogP 4.08, HBA 4, HBD 1, PSA 91.75, QED 0.4
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(S)n1
InChIKey: CPMAFFSFSCPOIQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.77, ALogP 4.05, HBA 5, HBD 1, PSA 51.81, QED 0.57
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N1CCOCC1
InChIKey: MIRGZTWRJBCPDP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.47, ALogP 3.01, HBA 4, HBD 1, PSA 45.33, QED 0.69
Compound (SMILES): O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)N1CCCCCC1
InChIKey: ZBMMWBHOUOEOPK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.48, ALogP 3.42, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): COc1cccc(CN2CCN(Cc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2)c1.O=C(O)C(=O)O
InChIKey: ASQCXHLJJNXRPZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 401.46, ALogP 2.94, HBA 7, HBD 0, PSA 77.31, QED 0.5
Compound (SMILES): Nn1c(SC/C=C/c2ccccc2)nnc1-c1cccnc1
InChIKey: JAEFXGLOCORMMM-VMPITWQZSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  311 nM (pChEMBL 6.506999969482422)
Descriptors: MW 309.4, ALogP 2.86, HBA 6, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): CCCNC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc12
InChIKey: DXMJTUNVVLBYBJ-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 375.43, ALogP 3.3, HBA 6, HBD 2, PSA 95.06, QED 0.56
Compound (SMILES): Cn1c(C(=O)NCCCN2CCOCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: LGEKEZRPMALRMH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.46, ALogP 1.48, HBA 6, HBD 1, PSA 68.5, QED 0.68
Compound (SMILES): CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCCCC1
InChIKey: JJWFFRWHTYYLAQ-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 395.45, ALogP 4.66, HBA 4, HBD 0, PSA 46.09, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(S)=NC1c1ccccc1
InChIKey: KPURGESNELLKCK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.39, ALogP 2.8, HBA 4, HBD 1, PSA 41.9, QED 0.69
Compound (SMILES): Cc1cccc(-c2nnc3n2N=C(c2ccccc2Br)CS3)c1
InChIKey: NVNFLFATIJOITP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 385.29, ALogP 4.37, HBA 5, HBD 0, PSA 43.07, QED 0.66
Compound (SMILES): COc1ccccc1CC(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: RYNYOBHRNWIXDR-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 365.37, ALogP 1.16, HBA 6, HBD 2, PSA 127.64, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: GEMOCDSTDIAJGI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 416.52, ALogP 3.64, HBA 6, HBD 0, PSA 68.73, QED 0.65
Compound (SMILES): Cc1nc(-c2coc3c(CN(C)C)c(O)ccc3c2=O)cs1
InChIKey: MGIGERPBZUVAMJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.38, ALogP 2.99, HBA 6, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): CCCNS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1
InChIKey: SEYIXEMCTZJFOD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.39, ALogP 2.02, HBA 4, HBD 2, PSA 88.16, QED 0.85
Compound (SMILES): CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2
InChIKey: GHXRECHPGWATQJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.4, ALogP 3.34, HBA 7, HBD 2, PSA 108.11, QED 0.6
Compound (SMILES): OC1=C2C(=Nc3ccc4ncccc4c3C2c2ccc(O)c(O)c2)CCC1
InChIKey: IPAQIMMPLOKNGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.4, ALogP 4.86, HBA 5, HBD 3, PSA 85.94, QED 0.54
Compound (SMILES): Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCO)nc3c2c2c1COC(C)(C)C2
InChIKey: UCPBPAMCTOWQPS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.98, ALogP 4.21, HBA 8, HBD 2, PSA 89.27, QED 0.46
Compound (SMILES): CCOC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIKey: VAEWXGXOYMXYFS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.34, ALogP 3.69, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COc1ccc(CNCc2ccc([N+](=O)[O-])cc2)cc1OC.O=C(O)C(=O)O
InChIKey: HGUHFLBTZYGFGE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.33, ALogP 2.9, HBA 5, HBD 1, PSA 73.63, QED 0.63
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1
InChIKey: VOCVUHHXNJMIBO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.96, ALogP 5.09, HBA 6, HBD 1, PSA 80.49, QED 0.51
Compound (SMILES): CCCCn1c(=O)n(CC(O)c2ccccc2)c(=O)c2c1ncn2C1CCCC1
InChIKey: WZQGJYPJXKOBJV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 3.01, HBA 7, HBD 1, PSA 82.05, QED 0.67
Compound (SMILES): CCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCCCC3)cc(C)c2c1
InChIKey: MMXATAYXVGYHJU-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 396.54, ALogP 4.17, HBA 4, HBD 2, PSA 74.33, QED 0.66
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)n2N)cc1
InChIKey: OWNGGUQUSRKSHE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 379.49, ALogP 3.04, HBA 6, HBD 1, PSA 77.04, QED 0.56
Compound (SMILES): COCCN(C)Cc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C
InChIKey: HVQSTRGEJFIASM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.43, ALogP 4.2, HBA 4, HBD 0, PSA 30.29, QED 0.62
Compound (SMILES): Cc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccco3)nc2C)cs1
InChIKey: SFANYHOPCRAIBU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.5, ALogP 5.47, HBA 7, HBD 2, PSA 80.05, QED 0.47
Compound (SMILES): NC(=O)N=Nc1c(O)n(Cc2ccccc2)c2ccc(Br)cc12
InChIKey: OLQPODISFFMNOC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 373.21, ALogP 4.32, HBA 4, HBD 2, PSA 92.97, QED 0.67
Compound (SMILES): CC(C)N(C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)C(C)C
InChIKey: ULXTYVIUFCJKGJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.59, ALogP 5.18, HBA 7, HBD 1, PSA 84.39, QED 0.36
Compound (SMILES): Clc1cccc2sc(N3CCCCC3)nc12
InChIKey: GQCMPPLBHWCLSX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 252.77, ALogP 3.94, HBA 3, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): Cc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1
InChIKey: APWHYIPFRFZGGK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.4, ALogP 2.78, HBA 3, HBD 0, PSA 25.24, QED 0.85
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1CN1CCN(c2ccccc2)CC1.Cl
InChIKey: SYWRZMBRWILFHN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.45, ALogP 3.93, HBA 5, HBD 0, PSA 45.92, QED 0.64
Compound (SMILES): CN(Cc1cccnc1)C(=O)c1cc(COc2ccc3ncccc3c2)on1
InChIKey: WULCOJSCDVKHFK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.4, ALogP 3.47, HBA 6, HBD 0, PSA 81.35, QED 0.51
Compound (SMILES): Cc1ccc(SCc2cc(O)nc(N=C(N)Nc3ccccc3Sc3ccccc3)n2)cc1
InChIKey: GDZCCRNTQKAIPA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 473.63, ALogP 5.99, HBA 6, HBD 3, PSA 96.42, QED 0.17
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Oc3ccc(C)cc3)o2)cc1
InChIKey: GNHBHMKYFZMBBU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 356.4, ALogP 3.75, HBA 7, HBD 0, PSA 74.45, QED 0.38
Compound (SMILES): CCOC(=O)/C=C(\C)N1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: MLKBODHRJMFJAA-JQIJEIRASA-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 334.42, ALogP 4.3, HBA 4, HBD 0, PSA 41.9, QED 0.6
Compound (SMILES): CC(C)C(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccco1
InChIKey: ZPYWIMXMQNYUKR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.25, ALogP 3.54, HBA 6, HBD 1, PSA 81.43, QED 0.78
Compound (SMILES): COC(=O)C(NC(=O)c1ccco1)(Nc1nc(C)cs1)C(F)(F)F
InChIKey: IGCFWHRVLUAMOM-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 363.32, ALogP 2.32, HBA 7, HBD 2, PSA 93.46, QED 0.63
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)Nc2nnn(C)n2)cc1
InChIKey: FQGWZWCIVFUUNY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 347.36, ALogP -0.07, HBA 11, HBD 1, PSA 125.53, QED 0.61
Compound (SMILES): Cc1cc(C(=O)OC2CCOC2=O)c2ccccc2n1
InChIKey: QOEQYDBEVRTEKP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.27, ALogP 2.02, HBA 5, HBD 0, PSA 65.49, QED 0.78
Compound (SMILES): COc1cccc(C(=O)CC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2C)c1
InChIKey: CFDNRYJGWXENIR-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 356.33, ALogP 2.69, HBA 6, HBD 1, PSA 115.61, QED 0.27
Compound (SMILES): CCn1cc(Cl)c(C(=O)Nc2nccs2)n1
InChIKey: JQMDEAAOAKBTMH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 256.72, ALogP 2.27, HBA 5, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): CCN(CC)C(=S)Sc1c(O)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: JATKKVINBHBUSH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.97, ALogP 5.98, HBA 4, HBD 1, PSA 36.36, QED 0.43
Compound (SMILES): Cc1nn(C(C)C(=O)Nc2ccc(Cl)cn2)c(C)c1[N+](=O)[O-]
InChIKey: KHTMMUKDPISEOV-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.74, ALogP 2.66, HBA 6, HBD 1, PSA 102.95, QED 0.69
Compound (SMILES): CC1(C)Cc2ccccc2C2=NNC(=O)C2=N1
InChIKey: WCONCJOQCAAEKO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.27, ALogP 1.3, HBA 3, HBD 1, PSA 53.82, QED 0.71
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2s1
InChIKey: DDKPJTSGMWLVTI-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 347.78, ALogP 4.42, HBA 5, HBD 1, PSA 85.13, QED 0.56
Compound (SMILES): COC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N
InChIKey: HAULPDAEELZAFD-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 311.3, ALogP 1.82, HBA 8, HBD 1, PSA 105.15, QED 0.73
Compound (SMILES): O=c1c2cc(NC(=S)NCCN3CCCCCC3)ccc2nc2n1CCCCC2
InChIKey: OUYRFCVSAIRWJT-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 413.59, ALogP 3.29, HBA 5, HBD 2, PSA 62.19, QED 0.75
Compound (SMILES): Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1cccs1
InChIKey: QRGCAFKEILUVOV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 291.38, ALogP 4.24, HBA 4, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(C)C
InChIKey: YWBMBIJJUIWIHO-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 297.42, ALogP 2.99, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(-n3cc(Cl)cn3)n2)c1
InChIKey: JCPIOAQCOAOLKI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.72, ALogP 4.01, HBA 5, HBD 0, PSA 52.83, QED 0.71
Compound (SMILES): O=c1[n-]c(-[n+]2ccccc2)c(C=NNC(=S)Nc2ccccc2)s1
InChIKey: WMOKSXMMLSWEIA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.45, ALogP 1.66, HBA 4, HBD 2, PSA 71.47, QED 0.32
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OC)cc1OC)C(C#N)=C(N)O2
InChIKey: BDGSLSCWWPISTB-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 340.38, ALogP 2.6, HBA 6, HBD 2, PSA 106.18, QED 0.87
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccccc1
InChIKey: LIHMZRUCRNJIPH-WOJGMQOQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.33, ALogP 5.98, HBA 4, HBD 1, PSA 70.93, QED 0.36
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12
InChIKey: BTPHLLKTKQKVMN-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 442.47, ALogP 4.43, HBA 6, HBD 1, PSA 86.63, QED 0.45
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(F)cc3)n2)s1
InChIKey: AUHSCPWSQSCWHJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 305.4, ALogP 4.77, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COc1cccc(CN(C)CC(=O)NC(=O)NCc2ccco2)c1
InChIKey: MWBBCOXGBPZONI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.37, ALogP 1.75, HBA 5, HBD 2, PSA 83.81, QED 0.81
Compound (SMILES): COc1ccc(-c2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1
InChIKey: ZJOIBFYPYAILOV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.86, ALogP 4.78, HBA 5, HBD 0, PSA 52.08, QED 0.35
Compound (SMILES): Oc1nc2ccccc2nc1C(F)(F)C(F)F
InChIKey: CFXNTCIWOMBDSP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.16, ALogP 2.69, HBA 3, HBD 1, PSA 46.01, QED 0.83
Compound (SMILES): CCC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccc(F)cc1
InChIKey: UZISXOAOEYHJHI-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.35, ALogP 4.18, HBA 5, HBD 0, PSA 44.12, QED 0.59
Compound (SMILES): N#C/C(=C\c1ccncc1)c1nc2c(s1)CCCC2
InChIKey: LANBHYWXCZWGKY-FMIVXFBMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 267.36, ALogP 3.48, HBA 4, HBD 0, PSA 49.57, QED 0.78
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)CSc3nnc4ccccn34)c2C)cc1
InChIKey: BDIBVTWWRGIXQA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.49, ALogP 4.42, HBA 6, HBD 0, PSA 52.19, QED 0.38
Compound (SMILES): CCOc1ccc2nc(C)c(CN3CCCCC3)c(O)c2c1
InChIKey: TXKQEAIRLLOGIP-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 300.4, ALogP 3.63, HBA 4, HBD 1, PSA 45.59, QED 0.94
Compound (SMILES): CCCCn1c(=O)c2c(c3ccccc31)OCC(=O)N2
InChIKey: YIKVFJFEHXITDJ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 272.3, ALogP 2.13, HBA 4, HBD 1, PSA 60.33, QED 0.93
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: DUQRLXDSKYLGBN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 507.64, ALogP 4.33, HBA 8, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): ICCc1ccccc1
InChIKey: KVTHPKXDLVYNCH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 232.06, ALogP 2.66, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIKey: JNMYHXDAWVTDMS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.3, ALogP 1.99, HBA 5, HBD 2, PSA 115.33, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)c1
InChIKey: SZCXPQJXNMCARW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.57, ALogP 4.77, HBA 6, HBD 1, PSA 76.41, QED 0.49
Compound (SMILES): CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: RNGMQVTVRDIZGJ-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 272.3, ALogP 2.64, HBA 4, HBD 0, PSA 56.51, QED 0.81
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: GXMUWFXTRXEMRW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.5, ALogP 2.77, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): CCN1CCCC1CNC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21
InChIKey: PQANPRZTFIXLHM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.44, ALogP 2.05, HBA 6, HBD 1, PSA 80.37, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCl
InChIKey: YAYNEUUHHLGGAH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 204.78, ALogP 5.15, HBA 0, HBD 0, PSA 0, QED 0.34
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: FXVGRPNJSDXZBY-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 350.44, ALogP 5.52, HBA 3, HBD 2, PSA 42.85, QED 0.36
Compound (SMILES): CCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CCC(C)CC4)cc3)c(=O)c2cc1OCC
InChIKey: GAQUSOIWNUHZQP-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  55860 nM (pChEMBL 4.252999782562256)
Descriptors: MW 522.65, ALogP 3.39, HBA 7, HBD 2, PSA 105.66, QED 0.37
Compound (SMILES): C=CCOc1ccc2c(c1)c(=O)cc(C(=O)O)n2CC
InChIKey: WFBUDHFYCAROCH-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 273.29, ALogP 2.28, HBA 4, HBD 1, PSA 68.53, QED 0.85
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1cncc(Br)c1
InChIKey: FGDNPQGECCKYLW-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 483.34, ALogP 4.2, HBA 4, HBD 1, PSA 65.54, QED 0.6
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1n[nH]c(-c3ccccc3)n1)C2=O
InChIKey: ULNMORBTPODQLA-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.29, ALogP 1.97, HBA 5, HBD 2, PSA 116.25, QED 0.71
Compound (SMILES): C=CCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIKey: KISPWBYSMDMDOK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.31, ALogP 5.7, HBA 3, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)sc(=O)c2c1OC
InChIKey: GHXLBNFVXSCRIX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.47, ALogP 2.18, HBA 7, HBD 2, PSA 124.79, QED 0.65
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccoc1C
InChIKey: MEKSORXMAPAQHP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.52, ALogP 5.26, HBA 6, HBD 1, PSA 72.95, QED 0.41
Compound (SMILES): COc1ccc(-n2nc([N+](=O)[O-])c(NCCc3cccc(C)c3)[n+]2[O-])cc1
InChIKey: HHODGBWANWRKBA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.38, ALogP 2.39, HBA 7, HBD 1, PSA 109.16, QED 0.3
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2C)cc1
InChIKey: KUSXDXIUJLLLEI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.38, ALogP 3.06, HBA 7, HBD 0, PSA 70.15, QED 0.51
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2)nc2nc(N3CCCCC3)sc12
InChIKey: NQUARGOVHABFHH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.87, ALogP 4.7, HBA 5, HBD 1, PSA 66.32, QED 0.72
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: HIHAGLHIENBLBC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.34, ALogP 4, HBA 6, HBD 0, PSA 87.26, QED 0.4
Compound (SMILES): Cc1nc2cccc(C(=O)NCc3ccccc3)c2o1
InChIKey: FYOHQZFLCBCAHZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.3, ALogP 3.07, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: SYAWVZIMRVSBCH-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.48, ALogP 4.52, HBA 6, HBD 2, PSA 127.64, QED 0.33
Compound (SMILES): CC1=C(C(=O)Nc2cc(-c3cccc(F)c3)[nH]n2)C2(CCCCC2)OC1=O
InChIKey: JTMUVEIMTBJTEP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.4, ALogP 3.73, HBA 4, HBD 2, PSA 84.08, QED 0.81
Compound (SMILES): Cc1cc(F)ccc1NCc1cc2c(cc1[N+](=O)[O-])OCO2.O=C(O)C(=O)O
InChIKey: JPWDKZJMLXXCNK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.28, ALogP 3.38, HBA 5, HBD 1, PSA 73.63, QED 0.69