lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: DURVRLMGSPJXBH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.42, ALogP 3.04, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCCC(=O)NC(c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1O
InChIKey: SWDCNWUXTXPNMJ-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39845 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.39, ALogP 3.85, HBA 5, HBD 2, PSA 105.36, QED 0.51
Compound (SMILES): O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1
InChIKey: RPHXFUXPIJACLX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.44, ALogP 3.72, HBA 5, HBD 3, PSA 83.37, QED 0.61
Compound (SMILES): Oc1nc(-c2ccccn2)nc(C(F)(F)F)c1Br
InChIKey: JUCVUSOJYXQXFD-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 10710 nM (pChEMBL 4.96999979019165)
Descriptors: MW 320.07, ALogP 3.03, HBA 4, HBD 1, PSA 58.9, QED 0.88
Compound (SMILES): Cc1ccc(-c2cn3c([n+]2-c2ccccc2)SCC3)cc1.[Br-]
InChIKey: OZTHKHBRHDBROR-UHFFFAOYSA-M
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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.42, ALogP 3.85, HBA 2, HBD 0, PSA 8.81, QED 0.65
Compound (SMILES): Cc1ccc2cc3c(N)c4c(C)ccc(C)c4nc3nc2c1
InChIKey: MLCOGORERKDZTI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.37, ALogP 4.44, HBA 3, HBD 1, PSA 51.8, QED 0.49
Compound (SMILES): C[n+]1ccccc1C=Cc1cc(Br)ccc1O.[I-]
InChIKey: LAUPNYVRVIUWGU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.17, ALogP 3.15, HBA 1, HBD 1, PSA 24.11, QED 0.84
Compound (SMILES): CCN1/C(=C/c2cccc[n+]2C)Sc2ccc(OC)cc21.[I-]
InChIKey: UTZRPBIGYDZJOL-UHFFFAOYSA-M
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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 299.42, ALogP 3.45, HBA 3, HBD 0, PSA 16.35, QED 0.81
Compound (SMILES): Brc1ccc(-c2cn3c([n+]2-c2ccccc2)SCC3)cc1.[Br-]
InChIKey: RIKAPEWXLIVMBG-UHFFFAOYSA-M
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  17200 nM (pChEMBL 4.763999938964844)
Descriptors: MW 358.28, ALogP 4.3, HBA 2, HBD 0, PSA 8.81, QED 0.62
Compound (SMILES): COc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2.[I-]
InChIKey: GQOUNLWLXAVPSS-UHFFFAOYSA-M
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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.39, ALogP 3.06, HBA 3, HBD 0, PSA 16.35, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(c1)OCN(Cc1ccccc1Cl)C2
InChIKey: ZYENOBGPADGVLM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 287.79, ALogP 4.31, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=C(c1ccc2nc(N3CCCCC3)sc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: KKXJSGFNAUEGMO-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 464.59, ALogP 3.97, HBA 7, HBD 0, PSA 58.14, QED 0.58
Compound (SMILES): CCCCCCc1cc(O)c2c3c(c(=O)oc2c1)CCC(C)C3
InChIKey: ICDBBXTXPHUQSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.43, ALogP 4.75, HBA 3, HBD 1, PSA 50.44, QED 0.64
Compound (SMILES): CN1/C(=C/c2cccc[n+]2C)Sc2ccccc21.[I-]
InChIKey: YHCPMDOLCUKZMD-UHFFFAOYSA-M
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 255.37, ALogP 3.05, HBA 2, HBD 0, PSA 7.12, QED 0.72
Compound (SMILES): COC(=O)c1ccc(C2C3=C(O)CC(c4ccc(F)cc4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1
InChIKey: QCBKONNTXDMMSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.6, ALogP 7.48, HBA 5, HBD 1, PSA 79.2, QED 0.27
Compound (SMILES): COc1ccc2c(c1)C=C([C@@H]1C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN14)CO2
InChIKey: MDQKNUCUTOGXNR-JTJYXVOQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.49, ALogP 3.74, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CCc1c(C(C)S(=O)(=O)c2ccc(C)cc2)[nH]c(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIKey: DDQKQPTVNGRSNK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 454.47, ALogP 4.47, HBA 5, HBD 1, PSA 81.16, QED 0.6
Compound (SMILES): COc1ccc(C2=C(Nc3ccc(C)c(C)c3)c3ccccc3C2=O)cc1
InChIKey: MBJFFRFIVHVUPO-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 355.44, ALogP 5.49, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCCN(C)C
InChIKey: KMUSVINZSCTMHQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 335.84, ALogP 3.43, HBA 5, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2.[I-]
InChIKey: ZDWPIRXPGWKFNU-UHFFFAOYSA-M
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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 269.39, ALogP 3.36, HBA 2, HBD 0, PSA 7.12, QED 0.73
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(O)c(CN2CCN(CCC#N)CC2)c1
InChIKey: AZYJIWFZZBHADH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.54, ALogP 4.14, HBA 4, HBD 1, PSA 50.5, QED 0.83
Compound (SMILES): COc1cccc(C(=O)NC(c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2O)c1
InChIKey: XBNOUKQXFJYQLG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.33, ALogP 5.78, HBA 4, HBD 2, PSA 71.45, QED 0.4
Compound (SMILES): CCOc1c(Br)cc(C2C(C(=O)OC)=CN(C)C=C2C(=O)OC)cc1OC
InChIKey: GHWXGIMICMXCPZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 440.29, ALogP 3, HBA 7, HBD 0, PSA 74.3, QED 0.63
Compound (SMILES): CCCCNCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: MNENUMVAFKDMEM-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 338.28, ALogP 4.62, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccco1
InChIKey: NEVVRUDKXFSGJC-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 373.52, ALogP 6, HBA 5, HBD 0, PSA 33.45, QED 0.39
Compound (SMILES): CCCCC(=O)NC(c1ccccc1)c1ccc2cccnc2c1O
InChIKey: CVIIJBCJKCLLCV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.42, ALogP 4.34, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): Clc1ccc(-c2c[n+](-c3ccccc3)c3n2CCS3)cc1.[Br-]
InChIKey: VFJNRBAOBGXGEA-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 313.83, ALogP 4.19, HBA 2, HBD 0, PSA 8.81, QED 0.64
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1cc[n+](C)cc1.[I-]
InChIKey: YKVWFWMUDSOHAN-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 249.34, ALogP 3.47, HBA 0, HBD 1, PSA 19.67, QED 0.67
Compound (SMILES): O=c1c2ccccc2[nH]c2ccc(F)cc12
InChIKey: DNGYUVWGPVXTCR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 213.21, ALogP 2.82, HBA 1, HBD 1, PSA 32.86, QED 0.57
Compound (SMILES): N=c1c2c(n(Cc3ccc(F)cc3)c3c1CCC3)CCC2
InChIKey: DTKPOBDBQAIYNS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.36, ALogP 3.13, HBA 2, HBD 1, PSA 28.78, QED 0.88
Compound (SMILES): COc1ccc(C2=C(Nc3ccc(Br)c(C)c3)c3ccccc3C2=O)cc1
InChIKey: QOHYGTZIZVYVNI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.31, ALogP 5.94, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(=O)NCCc1nc2ccccc2n1Cc1ccc(C(C)C)cc1
InChIKey: VLJWUPFUQDYBCW-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(N)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: YGNWIQTXRCJLGP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.39, ALogP 3.15, HBA 8, HBD 2, PSA 108.59, QED 0.64
Compound (SMILES): COc1ccc(N=Nc2nc3ccc(Br)cc3n2C)cc1
InChIKey: FZNBIBWHUXFOMF-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 345.2, ALogP 4.76, HBA 5, HBD 0, PSA 51.77, QED 0.64
Compound (SMILES): NCC(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1
InChIKey: OYZYVBKQMLQLPM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP 3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 2.32, HBA 7, HBD 2, PSA 94.64, QED 0.71
Compound (SMILES): CCN(CC)CCCNc1ccnc2cc3ccccc3cc12
InChIKey: KTSYTPMUPYCPFS-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 307.44, ALogP 4.53, HBA 3, HBD 1, PSA 28.16, QED 0.51
Compound (SMILES): Clc1ccc2c(N3CCCC3)ccnc2c1
InChIKey: RKVBRQUSBUXPGZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.71, ALogP 3.49, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): COc1cccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3c(C(=O)Nc4ccccc4)cnn32)c1
InChIKey: NMXIDADMOIZKKP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 507.59, ALogP 5.69, HBA 6, HBD 3, PSA 97.28, QED 0.31
Compound (SMILES): Fc1cc(F)c(C2SCCN2C(=S)Nc2cccc(C(F)(F)F)c2)c(F)c1
InChIKey: CLVLFDRKMMENFL-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 422.42, ALogP 5.57, HBA 2, HBD 1, PSA 15.27, QED 0.5
Compound (SMILES): Cl.Nc1ccc(N2CCCCCC2)cc1
InChIKey: OSRAHLUZNPXHKN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 190.29, ALogP 2.65, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): CCN(C(=O)CSc1nc(-c2ccc(C(C)C)cc2)no1)c1cccc(C)c1
InChIKey: OTAZMGAHTAPMKA-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 395.53, ALogP 5.31, HBA 5, HBD 0, PSA 59.23, QED 0.51
Compound (SMILES): COc1ccc(C2Sc3ccccc3N=C3C2=C(O)c2ccccc23)cc1
InChIKey: HXUXYRJTNVKJTO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 371.46, ALogP 5.95, HBA 4, HBD 1, PSA 41.82, QED 0.61
Compound (SMILES): CCN1c2ccccc2N(C)C1(C)c1ccccc1
InChIKey: QWPMTQMHWWDYRA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.36, ALogP 3.84, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1Cn1ccnc1
InChIKey: JHJVVGOEHXTQMZ-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 320.35, ALogP 1.25, HBA 6, HBD 2, PSA 109.84, QED 0.41
Compound (SMILES): Cc1oc2c(c1C(=O)N1CCC(C)CC1)C(=O)c1ccccc1C2=O
InChIKey: QOGGXHNNRVSSHD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.38, ALogP 3.24, HBA 4, HBD 0, PSA 67.59, QED 0.68
Compound (SMILES): CCOc1ccc(-c2noc(-c3ccncc3)n2)cc1OCC
InChIKey: SDQKDGIXTOSJJL-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 311.34, ALogP 3.6, HBA 6, HBD 0, PSA 70.27, QED 0.69
Compound (SMILES): Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl
InChIKey: LFMFPKKYRXFHHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 284.75, ALogP 3.92, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): CC1CC2=C(CC1CNCCCN(C)C)C(C)(C)CCC2
InChIKey: YKGNLEQTTOPKRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.51, ALogP 4.08, HBA 2, HBD 1, PSA 15.27, QED 0.59
Compound (SMILES): CCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1F
InChIKey: ZMRHGYILDNXKHW-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 334.39, ALogP 3.58, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC1CCCCC1C)C(=O)CO2
InChIKey: IWXWTJQKXUHFBS-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 316.4, ALogP 2.42, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): O=C(/C=C/c1ccccc1)NNC(=O)c1cccnc1
InChIKey: MLLCJIWNMIBVPL-CMDGGOBGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 267.29, ALogP 1.56, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): CCOc1ccc(NCc2ccc(O)c3ncccc23)cc1
InChIKey: XIXMMIAXZQPUCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase 3'-processing activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.35, ALogP 3.95, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): COc1ccc(-c2c[n+](-c3ccccc3)c3n2CCS3)cc1
InChIKey: JTPOILAPENLVRK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.41, ALogP 3.55, HBA 3, HBD 0, PSA 18.04, QED 0.69
Compound (SMILES): COc1ccc(NC2=CC(=O)CC(c3ccccc3)C2)c(OC)c1
InChIKey: VORNBMQZBNPRBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 4.15, HBA 4, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIKey: FBRAWBYQGRLCEK-AVVSTMBFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.99, ALogP 4.7, HBA 5, HBD 0, PSA 77.51, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl
InChIKey: BWJQJMRLXWKBMU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.86, ALogP 4.54, HBA 6, HBD 1, PSA 94.84, QED 0.37
Compound (SMILES): Cc1ccccc1OCCSc1nc2ccc(NC(=O)c3ccccc3)cc2s1
InChIKey: WIVFVYUMESTSJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.56, ALogP 6.03, HBA 5, HBD 1, PSA 51.22, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: RVSGECXGLRPPLT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.28, ALogP 2.38, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): N#Cc1cc(C#N)c(N2CCN(c3cccc(Cl)n3)CC2)nc1N
InChIKey: LUXHROLGPZZXIX-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 339.79, ALogP 1.78, HBA 7, HBD 1, PSA 105.86, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(COC(=O)c3cccc(C)c3)c(-c3ccccc3)nn2C)cc1
InChIKey: RGXXAMTXVCJIHY-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 460.56, ALogP 4.89, HBA 6, HBD 0, PSA 78.26, QED 0.38
Compound (SMILES): Cc1ccc(CN2C3CCCC2CC(NC(=O)Nc2cccc(F)c2)C3)cc1
InChIKey: CYWSUVZPOIZCRQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.5, ALogP 4.84, HBA 2, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(CC)C4)cc2)CC1
InChIKey: VOYCHQCXKCMEFU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 549.68, ALogP 1.94, HBA 8, HBD 2, PSA 142.35, QED 0.54
Compound (SMILES): CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: COATXBHZYVUJQP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.46, ALogP 4.25, HBA 4, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(CCl)Nc1ccc(N2CCCCCC2)cc1
InChIKey: MGNASFRGYKAMPD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.77, ALogP 3.24, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)Cn2c(-c3ccc(OC)cc3)cn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: VCOYGGNDFXYZQR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.5, ALogP 4.27, HBA 6, HBD 1, PSA 74.49, QED 0.46
Compound (SMILES): Cc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1.Cl
InChIKey: NRPLBPOGGORNDR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 330.39, ALogP 4.89, HBA 5, HBD 2, PSA 62.98, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)NCc2cccn2Cc2ccc(F)cc2)cc1OC
InChIKey: UPYQQIJPJOENSW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.42, ALogP 4.01, HBA 4, HBD 2, PSA 64.52, QED 0.65
Compound (SMILES): FC(F)(F)c1cccc(CNC2CCN(CCc3ccccc3)CC2)c1
InChIKey: DFOQWCGMBXUJKJ-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 362.44, ALogP 4.5, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)CC1
InChIKey: GHWWPKGEXYATFJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 331.42, ALogP 2.6, HBA 5, HBD 0, PSA 47.57, QED 0.69
Compound (SMILES): CCC(=O)N(C1=C(NC)C(=O)c2ccccc2C1=O)C(C)C
InChIKey: STRLJVAPUPIDGJ-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 300.36, ALogP 2.14, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCOCC1
InChIKey: ZATZPKWMHAVILZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 404.46, ALogP 1.8, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): CCC(/C=C1\Sc2ccc3ccccc3c2N1C)=C\c1sc2ccc3ccccc3c2[n+]1C.[Cl-]
InChIKey: JTZQODFHTUJZPJ-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 465.67, ALogP 7.91, HBA 3, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): Cc1ccc2nc(-c3ccc(O)cc3)oc2c1
InChIKey: HUJRWWKCYFJKQU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 225.25, ALogP 3.51, HBA 3, HBD 1, PSA 46.26, QED 0.69
Compound (SMILES): COc1cc(OC)cc(N2C(=O)N(Cc3ccc(C(C)(C)C)cc3)c3ccccc3S2(=O)=O)c1
InChIKey: RABBDXVGZMQIBS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.59, ALogP 5.34, HBA 5, HBD 0, PSA 76.15, QED 0.49
Compound (SMILES): CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(N(C)C)cc1
InChIKey: GMRBPSGIDSVDTP-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 366.51, ALogP 3.66, HBA 4, HBD 1, PSA 38.82, QED 0.81
Compound (SMILES): CCN(CC)CCNc1ccnc2cc3ccccc3cc12.O=P(O)(O)O
InChIKey: RORFOHSEPCFIEY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 293.41, ALogP 4.14, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)N2CCSCC2)cc1OCC(=O)NC1CCCCC1
InChIKey: UPPGWLFRJNIMOX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.02, ALogP 3.21, HBA 5, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): Cn1c(C(=O)c2cccc3ccccc23)nc2ccccc21
InChIKey: IRYFDSQLAQPRJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 286.33, ALogP 3.96, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): O=C1C(=O)c2ncccc2-c2cccnc21
InChIKey: VLPADTBFADIFKG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 210.19, ALogP 1.52, HBA 4, HBD 0, PSA 59.92, QED 0.62
Compound (SMILES): COc1cccc(CC2(CO)CCCN(Cc3sc(N4CCCC4)nc3Cl)C2)c1
InChIKey: MEMVSHFPBHRFTB-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 436.02, ALogP 4.22, HBA 6, HBD 1, PSA 48.83, QED 0.71
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc1ccc(Cl)c(Cl)c1
InChIKey: OSHKWEFWXCCNJR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.65, ALogP 1.85, HBA 5, HBD 4, PSA 145.3, QED 0.46
Compound (SMILES): COc1ccc(C=C2SC(Nc3ccc(F)cc3)=NC2=O)c(OC)c1
InChIKey: UUOFLIYGLOGPNZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 358.39, ALogP 3.93, HBA 5, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccccc3F)C2)cc1
InChIKey: IBNPFQUZBLYNAN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 370.38, ALogP 3.38, HBA 4, HBD 1, PSA 79.2, QED 0.85
Compound (SMILES): CC1CCN(c2nncc3ccccc23)CC1
InChIKey: JCAGFOMFEBEORI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 227.31, ALogP 2.87, HBA 3, HBD 0, PSA 29.02, QED 0.75
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Oc3ccccc3)c2c1
InChIKey: NCUBQKKDYAQEMD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 310.35, ALogP 3.51, HBA 3, HBD 2, PSA 63.35, QED 0.76
Compound (SMILES): CCCCCCCn1c2c(c(=N)c3ccccc31)CCC2.I
InChIKey: DTUKAHNAHHLJCH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.43, ALogP 4.58, HBA 2, HBD 1, PSA 28.78, QED 0.75
Compound (SMILES): COc1ccc(/C=C\c2nc(=O)c3ccccc3o2)cc1
InChIKey: TWCMCYYZVRDTPJ-FLIBITNWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.3, ALogP 3.37, HBA 4, HBD 0, PSA 52.33, QED 0.74
Compound (SMILES): CCN1/C(=C/C=C/c2oc3ccc4ccccc4c3[n+]2CC)Oc2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: JIANIBVYGSIRBP-UHFFFAOYSA-M
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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.53, ALogP 6.82, HBA 3, HBD 0, PSA 29.49, QED 0.29
Compound (SMILES): O=C(NC1CCCCC1)c1noc2c1CCCCC2
InChIKey: BHOZEJHIADUIMT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.35, ALogP 3.01, HBA 3, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): OCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1
InChIKey: XDJPKYJEMFSTSV-UHFFFAOYSA-O
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 265.34, ALogP 2.62, HBA 1, HBD 2, PSA 39.9, QED 0.7