lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: JJTHSVZFHVDTNT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.3, ALogP 2.39, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: IAQBGUXRXJBWLQ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 313.31, ALogP 2.84, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(SCC(=O)N2CCCCC2)s1
InChIKey: BMDMLFNQSDTFRT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.5, ALogP 3.29, HBA 6, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): Cc1cc2n(n1)C(c1ccccc1)Nc1ccccc1-2
InChIKey: UOPUWDHABWQXES-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.33, ALogP 3.83, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccncc2)cc1
InChIKey: GFDNJZYSTLFYKU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.34, ALogP 1.51, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1
InChIKey: YLZIRGNZUVFEPL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.46, ALogP 2.29, HBA 7, HBD 1, PSA 114.63, QED 0.6
Compound (SMILES): COCC(=O)n1cc(C(=O)OC)c2ccccc21
InChIKey: OGWWNQUWLUYRKE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 247.25, ALogP 1.71, HBA 5, HBD 0, PSA 57.53, QED 0.77
Compound (SMILES): CCc1nc2sc3c(c2c(=O)n1NC(=O)CCl)CCCC3
InChIKey: CUVDDEYCMGFIJT-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 325.82, ALogP 2.21, HBA 5, HBD 1, PSA 63.99, QED 0.88
Compound (SMILES): CCOC(=O)C1=NNC(C(=O)c2ccc(Cl)cc2)C1c1ccccc1
InChIKey: CAEFGRGFSOCOLR-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 356.81, ALogP 3.2, HBA 5, HBD 1, PSA 67.76, QED 0.66
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(OCc2nc3ccccc3s2)cc1
InChIKey: BSVBMDIMYKSWBY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 370.43, ALogP 4.07, HBA 5, HBD 2, PSA 88.52, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: QGHYISYCZNANMY-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 437.55, ALogP 3.58, HBA 5, HBD 2, PSA 102.15, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ccc(-n2cccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: HFOBXGSLYCFVGF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.26, ALogP 4.58, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CC(=O)NCC(=O)N(c1ccccc1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: RHUISGNIOBZMND-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 399.54, ALogP 3.31, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCCCC1
InChIKey: AZNDQFIGRPVMIG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.47, ALogP 3.18, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): COCc1cc(C)nc(N2CCCCC2)c1C#N
InChIKey: KZOIEGZSQKTVBC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.33, ALogP 2.4, HBA 4, HBD 0, PSA 49.15, QED 0.82
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1
InChIKey: OIQCEASQWFIMFS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.39, ALogP 3.32, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): O=C(CN1C(=O)CSC1=O)Nc1ccc(F)c(F)c1F
InChIKey: LIUSCLYEBGVJRP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.25, ALogP 1.74, HBA 4, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CSc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1
InChIKey: XSNFBAQSLMBXQL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.48, ALogP 3.85, HBA 3, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): COc1ccc2[nH]cc(CCN=C(S)NC3CCCC3)c2c1
InChIKey: ZTSROELXRQYEJY-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 317.46, ALogP 3.54, HBA 2, HBD 3, PSA 49.41, QED 0.45
Compound (SMILES): Cc1oc(-c2ccccc2)[n+]([O-])c1C.Cl
InChIKey: CHDSWPUKLBMETA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 189.21, ALogP 2.2, HBA 2, HBD 0, PSA 40.08, QED 0.51
Compound (SMILES): COc1cccc2cc(-c3nnc(SCC(=O)Nc4nc(C)cs4)n3C)oc12
InChIKey: GCESGUWIWFMCDB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.5, ALogP 3.73, HBA 9, HBD 1, PSA 95.07, QED 0.48
Compound (SMILES): O=C(Nc1cccs1)Nc1ccc(Br)cc1F
InChIKey: VXHCBMYDGSQTFB-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 315.17, ALogP 4.29, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CCCCC(c1nnnn1CCOC)N1CCN(c2cccc(OC)c2)CC1.Cl
InChIKey: CTMYVIZVRFRENY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 388.52, ALogP 2.38, HBA 8, HBD 0, PSA 68.54, QED 0.62
Compound (SMILES): CC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1
InChIKey: LUYKGTSKGPXRPZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.34, ALogP 2.07, HBA 6, HBD 1, PSA 77.24, QED 0.71
Compound (SMILES): COCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: HWIPLDJDWAKQMD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.39, ALogP 2.18, HBA 7, HBD 2, PSA 108.2, QED 0.51
Compound (SMILES): COc1cccc(-c2nc(C[S+]([O-])CC(=O)NC(C)CCc3ccccc3)c(C)o2)c1
InChIKey: KYNYGAVYVOZZDX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.57, ALogP 4.04, HBA 5, HBD 1, PSA 87.42, QED 0.48
Compound (SMILES): CCOC(=O)C(NC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O)C(C)C
InChIKey: LGLLXTFYYXSARU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.43, ALogP 2.72, HBA 5, HBD 2, PSA 87.74, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1
InChIKey: OFVPMKZSPQQCQY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 277.32, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): Cc1cc(-n2nc(C)cc2C)nc(N)n1
InChIKey: ZUMRLAHQBUJLIY-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 203.25, ALogP 1.17, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): CN(C)c1ncc(/C=C2/C(=O)NC(=S)N(C3CCCCC3)C2=O)cn1
InChIKey: QUXXIHWEMONHOM-JYRVWZFOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.46, ALogP 1.5, HBA 6, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1ccccc1Sc1ccccc1
InChIKey: NOMDKXVYHQXDAF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.33, ALogP 5.78, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): Cc1nc(CC(=O)Nc2nc(C(C)(C)C)cs2)cs1
InChIKey: CEEXOYQIPCXOKV-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 295.43, ALogP 3.39, HBA 5, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: XTCUFGCLKNMWGI-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 386.43, ALogP 3.38, HBA 5, HBD 3, PSA 113.37, QED 0.41
Compound (SMILES): CC1=C(C#N)C(c2ccc3ncccc3c2)C(C#N)=C(C)N1
InChIKey: VRZUWEIICYASPN-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 286.34, ALogP 3.52, HBA 4, HBD 1, PSA 72.5, QED 0.87
Compound (SMILES): FC(F)Sc1ccc(-[n+]2cc(-c3ccccc3)n3c2CCC3)cc1.[Br-]
InChIKey: NPNCBEGPNLZPEQ-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.42, ALogP 4.69, HBA 2, HBD 0, PSA 8.81, QED 0.49
Compound (SMILES): COC(=O)CC1SC(=O)NC1=Nc1ccc(O)cc1
InChIKey: ZJHUSXBBRXZGNA-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  52920 nM (pChEMBL 4.276000022888184)
Descriptors: MW 280.31, ALogP 1.81, HBA 6, HBD 2, PSA 87.99, QED 0.82
Compound (SMILES): CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: HJHTUVLNBHRHEL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 547.59, ALogP 4.55, HBA 8, HBD 2, PSA 126.76, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)N3CCc4ccccc4C3)noc1-2
InChIKey: QPHVUSKQHSURAX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.41, ALogP 3.65, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): COCC(=O)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIKey: AEBJYGDDZCXQQL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.32, ALogP 2.26, HBA 5, HBD 0, PSA 60.25, QED 0.86
Compound (SMILES): Cc1ccc2cc(C#N)c(N3CCCC3)nc2c1C
InChIKey: NRUKFGNBWUGWDF-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 251.33, ALogP 3.32, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): OC(COc1ccc(OCc2ccccc2)cc1)CN1CCCCC1
InChIKey: DWUSGPIVURZHPP-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 341.45, ALogP 3.49, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C(c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: REWRJMXYIIGPGU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT3 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 920 (Primary screen (STAT1, 1X%INH)), 1310 (Counterscreen (STAT3, 3X%INH)), 1263 (Confirmation screen (STAT1, 3X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1396 (Dose Response (STAT3, 3XIC50))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 448.59, ALogP 4.14, HBA 5, HBD 1, PSA 61.34, QED 0.61
Compound (SMILES): O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1F
InChIKey: GDKWCAREGHLWPB-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 457.91, ALogP 5.27, HBA 7, HBD 0, PSA 70.15, QED 0.25
Compound (SMILES): O=c1c2c3c(sc2n(CCN2CCCC2)c(=O)n1Cc1ccco1)CCCCC3
InChIKey: WKFKCGKWWICLCM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.54, ALogP 3.23, HBA 7, HBD 0, PSA 60.38, QED 0.6
Compound (SMILES): Clc1ccc(SCCOCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: AWYSHKVLYRTGOE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 299.87, ALogP 3.93, HBA 3, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cnc(C)cn2)cc1
InChIKey: USWWWCOBEOETGE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.46, ALogP 1.61, HBA 7, HBD 1, PSA 118.56, QED 0.66
Compound (SMILES): Cl.Fc1ccc(COc2ccccc2CNCc2ccncc2)cc1
InChIKey: NWJHBXHKKIBCHU-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 322.38, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CN1C=CC=C/C1=C1\SC(=S)N(Cc2ccccc2)C1=O
InChIKey: SOEBRWNWZYYKDJ-BUHFOSPRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.44, ALogP 3.27, HBA 4, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)N(C)C)cc12
InChIKey: CHFSDAGTHMHVOI-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 383.4, ALogP 4.35, HBA 6, HBD 0, PSA 78.21, QED 0.61
Compound (SMILES): c1ccc(Oc2cccc(OCCCCSc3ncccn3)c2)cc1
InChIKey: XAIZFLSDVFNJCA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.46, ALogP 5.22, HBA 5, HBD 0, PSA 44.24, QED 0.3
Compound (SMILES): CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1
InChIKey: VIUDPZBXTYZPHE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.46, ALogP 3.2, HBA 7, HBD 0, PSA 88.34, QED 0.51
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: KFWOEKJSWZENOQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.41, ALogP 3.01, HBA 4, HBD 1, PSA 75.71, QED 0.93
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1
InChIKey: ZUJRILFEGPWBCR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.28, ALogP 3.26, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)c2ccc(-c3cc(C)no3)s2)c1
InChIKey: DNWZVECWNMRCAF-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 348.45, ALogP 3.85, HBA 5, HBD 0, PSA 63.41, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)o2)cc1
InChIKey: KVDIQMYFXIVDDC-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 413.45, ALogP 3.22, HBA 6, HBD 1, PSA 94.84, QED 0.67
Compound (SMILES): Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccco2)c1
InChIKey: VBEZDYVOOWBVLM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.47, ALogP 2.81, HBA 6, HBD 1, PSA 83.22, QED 0.74
Compound (SMILES): COc1ccc(-c2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1
InChIKey: AICSDJFDILYFFN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.44, ALogP 3.94, HBA 6, HBD 1, PSA 66.15, QED 0.65
Compound (SMILES): O=C1c2cccc3c(N4CCOCC4)c([N+](=O)[O-])cc(c23)C(=O)N1c1cccc2ccccc12
InChIKey: UGPPGDBNEYXTLQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.45, ALogP 4.54, HBA 6, HBD 0, PSA 92.99, QED 0.26
Compound (SMILES): O=S(=O)(Nc1ccc2ccccc2c1)c1ccccc1
InChIKey: XDNYJBFMZAMPSW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.35, ALogP 3.64, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): Cn1c(-c2ccccc2)c(CCO)c2ccccc21
InChIKey: GVDVAPWUZYDSMV-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 251.33, ALogP 3.38, HBA 2, HBD 1, PSA 25.16, QED 0.76
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cc5ccccc5cc4O)n3C)CC2)cc1
InChIKey: JPLGGXMXOVYUKB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.6, ALogP 3.79, HBA 8, HBD 1, PSA 83.72, QED 0.41
Compound (SMILES): COc1ccc(-c2nc3ccccc3n2CCC(C)C)cc1OC
InChIKey: KTHRWLXJBVXNHI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.42, ALogP 4.77, HBA 4, HBD 0, PSA 36.28, QED 0.66
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)NC1=NCCS1)(C3)C2
InChIKey: XLVMPERBAHLQIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.45, ALogP 3.2, HBA 3, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccnc2)cc1
InChIKey: RQOXLTKDNBCUHK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.39, ALogP 3.18, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12.Cl
InChIKey: HNNIWKQLJSNAEQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 309.41, ALogP 3.42, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): CC1CCCN(CCC(=O)c2ccc(Br)cc2)C1.Cl
InChIKey: RQUVLSVCSUHHMM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.24, ALogP 3.75, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cccs1)C(F)(F)F
InChIKey: CVXKHTICAQMPKS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.28, ALogP 3.63, HBA 5, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): O=C(CSc1nc[nH]n1)c1ccco1
InChIKey: UHYCGEMACRGOGH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 209.23, ALogP 1.37, HBA 5, HBD 1, PSA 71.78, QED 0.61
Compound (SMILES): COc1ccccc1CNC(=O)COc1ccc2c(c1)CCC2
InChIKey: UMLZLKOLVZJAAQ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 311.38, ALogP 2.88, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): NC(=NOC(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: NQTXZASVKCMEQW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.15, ALogP 2.83, HBA 5, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): COCCNC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIKey: LPBDMUPRMUQRJB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.37, ALogP 0.6, HBA 7, HBD 1, PSA 81.41, QED 0.62
Compound (SMILES): CCC(NC(=O)CCc1nnc(-c2cc(C)on2)o1)C12CC3CC(CC(C3)C1)C2
InChIKey: IEAABJYVWXHFOX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.51, ALogP 4.08, HBA 6, HBD 1, PSA 94.05, QED 0.76
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cccc(C)c2NC1(C)C
InChIKey: UUSLHDXBBMNGHD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 563.68, ALogP 3.99, HBA 12, HBD 1, PSA 117.23, QED 0.42
Compound (SMILES): COc1cccc(-n2cnc3cccc(N)c32)c1
InChIKey: RZZYCJIURCZZFA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 239.28, ALogP 2.62, HBA 4, HBD 1, PSA 53.07, QED 0.7
Compound (SMILES): Cc1oc(-c2cccs2)nc1CSCC(=O)N1CCC2(CC1)OCCO2
InChIKey: VDPMDOCQIMYHKF-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 394.52, ALogP 3.31, HBA 7, HBD 0, PSA 64.8, QED 0.78
Compound (SMILES): N#Cc1ccc(CC(C(=O)O)N2Cc3ccccc3C2=O)cc1
InChIKey: PCNFQVOLAQTFOU-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 306.32, ALogP 2.21, HBA 3, HBD 1, PSA 81.4, QED 0.94
Compound (SMILES): Cc1cccc(-c2nnc(NC(=O)c3cccs3)s2)c1
InChIKey: MSHYTEDSWNKCRI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.4, ALogP 3.83, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)cc12
InChIKey: WZZJQHPNLFLEMB-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.3, ALogP 3.98, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): COc1ccc(N=C(S)Nc2ccccc2OC)c(OC)c1
InChIKey: UULKCIDSOSXWGA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.4, ALogP 3.74, HBA 4, HBD 2, PSA 52.08, QED 0.5
Compound (SMILES): O=C(Cc1sc(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: IJXIAMUFSODZNV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.92, ALogP 6.31, HBA 3, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): CC(C)=CCCC(C)NC(=O)NC1CCCCC1
InChIKey: UQVYRBNUXLZXRN-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 252.4, ALogP 3.75, HBA 1, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): O=C1Cc2cccc3cccc1c23
InChIKey: JBXIOAKUBCTDES-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 168.19, ALogP 2.58, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CCN1CCN(C(=S)NC(=O)c2cccs2)CC1
InChIKey: AQERCXXEQQSGHI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 283.42, ALogP 1.4, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1ncccn1)c1ccccc1Br
InChIKey: HLSOZRZUJWWITG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 337.2, ALogP 2.37, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): Cn1ccnc1Sc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIKey: CPJIDUAWWYJDFZ-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 375.46, ALogP 4.24, HBA 8, HBD 2, PSA 80.55, QED 0.52
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: CWSLSXKXNPVYDH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.53, ALogP 3.7, HBA 6, HBD 2, PSA 108.47, QED 0.45
Compound (SMILES): CC1CCCC(C)N1C(=O)c1cc(-c2cccs2)on1
InChIKey: LTRBIPQJEBMNOH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.39, ALogP 3.81, HBA 4, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(N2CCOCC2)c2ccccc2n1
InChIKey: MMFABYWYULZIBJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.35, ALogP 4.15, HBA 4, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): O=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/NCCCn1ccnc1
InChIKey: KGYAWRWYFSPHMI-DTQAZKPQSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.51, ALogP 1.88, HBA 6, HBD 2, PSA 79.26, QED 0.23
Compound (SMILES): Cc1cc(Oc2ccccc2F)nc(NCc2ccccc2)n1
InChIKey: CJCUDSNXWJATTI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.34, ALogP 4.33, HBA 4, HBD 1, PSA 47.04, QED 0.76