lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc2c1
InChIKey: NIMJHEAIMDHTQT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.35, ALogP 4.38, HBA 3, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)oc2c(F)c(F)c(F)c(F)c2c1=O
InChIKey: APHVYXJZVANHDP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2322 nM (pChEMBL 5.630000114440918)
Descriptors: MW 304.2, ALogP 2.83, HBA 4, HBD 0, PSA 56.51, QED 0.37
Compound (SMILES): Oc1cc(NCc2cccnc2)ccc1-c1nc2ccccc2o1
InChIKey: XULDIJYOGKVNID-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 317.35, ALogP 4.21, HBA 5, HBD 2, PSA 71.18, QED 0.59
Compound (SMILES): O=C(N=Nc1ccc(NOC(=O)c2ccccc2Br)cc1)c1ccccc1O
InChIKey: VSGHAONSTHREHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.25, ALogP 5.26, HBA 6, HBD 2, PSA 100.35, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(Cl)s1
InChIKey: AZLSXDRFOWQWMJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccnc1
InChIKey: WDOIQXLSUHZAMD-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 320.4, ALogP 3.15, HBA 5, HBD 1, PSA 75.17, QED 0.94
Compound (SMILES): c1coc(-c2nnc(-c3ccco3)nn2)c1
InChIKey: WBVSZPHBBYURDY-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 214.18, ALogP 1.79, HBA 6, HBD 0, PSA 77.84, QED 0.65
Compound (SMILES): Oc1c(C(c2ccc(Cl)cc2)N2CCCC2)cc(Cl)c2cccnc12
InChIKey: IPBPIXNLSBVMCK-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 373.28, ALogP 5.43, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)[C@H](c3ccccc3)[C@H]2C1
InChIKey: PFPORCXOCGBIOO-MYFVLZFPSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69506 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 315.38, ALogP 2.04, HBA 5, HBD 1, PSA 100.63, QED 0.85
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2cc3c4c(c2)CCCN4CCC3)C1=O
InChIKey: UOMISYZJBCMESV-VBKFSLOCSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2307 nM (pChEMBL 5.639999866485596)
Descriptors: MW 351.41, ALogP 2.03, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): CCCCC1(C)Nc2ccccc2-c2nc3ccccc3n21
InChIKey: NHGLRJZOSKWTRG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.4, ALogP 4.99, HBA 3, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)c(C)c2O)c1-c1cnn(-c2ccccc2)c1
InChIKey: HTOYZTFBMWBZTC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.39, ALogP 3.96, HBA 5, HBD 3, PSA 86.96, QED 0.52
Compound (SMILES): Cn1c(-c2ccc(CN3CCCCC3)o2)nc2ccccc21
InChIKey: LAZKNAIDXUVRLT-UHFFFAOYSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.39, ALogP 3.82, HBA 4, HBD 0, PSA 34.2, QED 0.74
Compound (SMILES): N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12
InChIKey: SSWVPYMSHHEYAB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 323.4, ALogP 1.87, HBA 7, HBD 2, PSA 108.09, QED 0.87
Compound (SMILES): Oc1[nH]c2ccc(Br)cc2c1N=NC(=S)N1CCOCC1
InChIKey: UVTGFBZARMYBIL-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.24, ALogP 3.34, HBA 4, HBD 2, PSA 73.21, QED 0.6
Compound (SMILES): CC[n+]1c(C)sc2sc3ccccc3c21.[I-]
InChIKey: RDKHBYIUDLPPQO-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.37, ALogP 3.73, HBA 2, HBD 0, PSA 3.88, QED 0.56
Compound (SMILES): COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
InChIKey: ITVQPWMHJQULOF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.52, ALogP 4.42, HBA 7, HBD 0, PSA 61.12, QED 0.47
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4C)o3)CC2)c1
InChIKey: UYFFBNARAWZARA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.58, ALogP 4.14, HBA 5, HBD 0, PSA 70.83, QED 0.58
Compound (SMILES): N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIKey: LTPIGUOTELOGDK-YRNVUSSQSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 323.33, ALogP 3.97, HBA 6, HBD 1, PSA 100.05, QED 0.45
Compound (SMILES): CC1=CC(=Cc2sc3ccccc3[n+]2C)C=C(C)O1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: TVIYIMOETDFMSK-UHFFFAOYSA-M
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 8757 nM (pChEMBL 5.059999942779541)
Descriptors: MW 270.38, ALogP 3.95, HBA 2, HBD 0, PSA 13.11, QED 0.72
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: VTFIRFJGFVGUQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.39, ALogP 3.44, HBA 5, HBD 1, PSA 56.79, QED 0.87
Compound (SMILES): CCOc1ccc(/C=C/[N+](=O)[O-])c2ccccc12
InChIKey: SHTYEDHRCHTDDY-MDZDMXLPSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 243.26, ALogP 3.49, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N
InChIKey: ACIZZXXGRGTORB-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 350.4, ALogP 4.15, HBA 6, HBD 0, PSA 76.12, QED 0.51
Compound (SMILES): Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: OZMKUHPCTODLRM-VAWYXSNFSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 262.31, ALogP 3.1, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)o1
InChIKey: JNZMCRYQOSFSRO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.31, ALogP 1.81, HBA 6, HBD 2, PSA 112.76, QED 0.79
Compound (SMILES): Clc1ccc(Cn2c(/C=C/c3ccco3)nc3ccccc32)cc1
InChIKey: BTOQWDRFJMDMEZ-VAWYXSNFSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 334.81, ALogP 5.5, HBA 3, HBD 0, PSA 30.96, QED 0.49
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)n2)cc1
InChIKey: CUQBLPWFKHAAND-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 501.54, ALogP 5.15, HBA 6, HBD 2, PSA 97.39, QED 0.37
Compound (SMILES): O=Cc1cc(N=Nc2ccccc2Cl)ccc1O
InChIKey: ZPOXHEZPUFKFGC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.68, ALogP 4.27, HBA 4, HBD 1, PSA 62.02, QED 0.66
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3[N+](=O)[O-])C(=O)NC2=S)cc1
InChIKey: HIDMRGKPCRILQV-ANSBUGDOSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.42, ALogP 2.99, HBA 6, HBD 1, PSA 101.78, QED 0.27
Compound (SMILES): Nc1nnc2c(n1)CCCC2
InChIKey: KXHIWWKCYUHDPK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 150.18, ALogP 0.33, HBA 4, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Cc1ccc(Cn2cccc(-c3nc4ccccc4s3)c2=O)cc1
InChIKey: DCDKMESAFQTANT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.43, ALogP 4.48, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): CCCCn1nc(NC(=O)c2cccs2)c2cc3cc(OC)ccc3nc21
InChIKey: UHPDUCVWPKCZPL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.47, ALogP 4.71, HBA 6, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccco1
InChIKey: GESLARNEPMRIAU-AATRIKPKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.67, ALogP 3.88, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): CCCn1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)nc2ccccc21
InChIKey: QAZNHJGBVYATQW-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 432.57, ALogP 3.55, HBA 6, HBD 1, PSA 84.3, QED 0.65
Compound (SMILES): Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1
InChIKey: SGUDOLPTULDWPK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 324.45, ALogP 3.65, HBA 5, HBD 1, PSA 41.68, QED 0.94
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc2c1
InChIKey: NIMJHEAIMDHTQT-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 30821 nM (pChEMBL 4.510000228881836)
Descriptors: MW 317.35, ALogP 4.38, HBA 3, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)oc2c(F)c(F)c(F)c(F)c2c1=O
InChIKey: APHVYXJZVANHDP-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 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 304.2, ALogP 2.83, HBA 4, HBD 0, PSA 56.51, QED 0.37
Compound (SMILES): Oc1cc(NCc2cccnc2)ccc1-c1nc2ccccc2o1
InChIKey: XULDIJYOGKVNID-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.35, ALogP 4.21, HBA 5, HBD 2, PSA 71.18, QED 0.59
Compound (SMILES): O=C(N=Nc1ccc(NOC(=O)c2ccccc2Br)cc1)c1ccccc1O
InChIKey: VSGHAONSTHREHE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 440.25, ALogP 5.26, HBA 6, HBD 2, PSA 100.35, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(Cl)s1
InChIKey: AZLSXDRFOWQWMJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccnc1
InChIKey: WDOIQXLSUHZAMD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.4, ALogP 3.15, HBA 5, HBD 1, PSA 75.17, QED 0.94
Compound (SMILES): c1coc(-c2nnc(-c3ccco3)nn2)c1
InChIKey: WBVSZPHBBYURDY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  9280 nM (pChEMBL 5.0320000648498535)
Descriptors: MW 214.18, ALogP 1.79, HBA 6, HBD 0, PSA 77.84, QED 0.65
Compound (SMILES): Oc1c(C(c2ccc(Cl)cc2)N2CCCC2)cc(Cl)c2cccnc12
InChIKey: IPBPIXNLSBVMCK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 373.28, ALogP 5.43, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): CCCCC1(C)Nc2ccccc2-c2nc3ccccc3n21
InChIKey: NHGLRJZOSKWTRG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.4, ALogP 4.99, HBA 3, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)c(C)c2O)c1-c1cnn(-c2ccccc2)c1
InChIKey: HTOYZTFBMWBZTC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.39, ALogP 3.96, HBA 5, HBD 3, PSA 86.96, QED 0.52
Compound (SMILES): Cn1c(-c2ccc(CN3CCCCC3)o2)nc2ccccc21
InChIKey: LAZKNAIDXUVRLT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.39, ALogP 3.82, HBA 4, HBD 0, PSA 34.2, QED 0.74
Compound (SMILES): N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12
InChIKey: SSWVPYMSHHEYAB-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 323.4, ALogP 1.87, HBA 7, HBD 2, PSA 108.09, QED 0.87
Compound (SMILES): Oc1[nH]c2ccc(Br)cc2c1N=NC(=S)N1CCOCC1
InChIKey: UVTGFBZARMYBIL-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 369.24, ALogP 3.34, HBA 4, HBD 2, PSA 73.21, QED 0.6
Compound (SMILES): COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
InChIKey: ITVQPWMHJQULOF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.52, ALogP 4.42, HBA 7, HBD 0, PSA 61.12, QED 0.47
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4C)o3)CC2)c1
InChIKey: UYFFBNARAWZARA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.58, ALogP 4.14, HBA 5, HBD 0, PSA 70.83, QED 0.58
Compound (SMILES): CC1=CC(=Cc2sc3ccccc3[n+]2C)C=C(C)O1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: TVIYIMOETDFMSK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 270.38, ALogP 3.95, HBA 2, HBD 0, PSA 13.11, QED 0.72
Compound (SMILES): CCOc1ccc(/C=C/[N+](=O)[O-])c2ccccc12
InChIKey: SHTYEDHRCHTDDY-MDZDMXLPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.26, ALogP 3.49, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N
InChIKey: ACIZZXXGRGTORB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.4, ALogP 4.15, HBA 6, HBD 0, PSA 76.12, QED 0.51
Compound (SMILES): Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: OZMKUHPCTODLRM-VAWYXSNFSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 262.31, ALogP 3.1, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)o1
InChIKey: JNZMCRYQOSFSRO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.31, ALogP 1.81, HBA 6, HBD 2, PSA 112.76, QED 0.79
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)n2)cc1
InChIKey: CUQBLPWFKHAAND-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 501.54, ALogP 5.15, HBA 6, HBD 2, PSA 97.39, QED 0.37
Compound (SMILES): O=Cc1cc(N=Nc2ccccc2Cl)ccc1O
InChIKey: ZPOXHEZPUFKFGC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.68, ALogP 4.27, HBA 4, HBD 1, PSA 62.02, QED 0.66
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3[N+](=O)[O-])C(=O)NC2=S)cc1
InChIKey: HIDMRGKPCRILQV-ANSBUGDOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.42, ALogP 2.99, HBA 6, HBD 1, PSA 101.78, QED 0.27
Compound (SMILES): Nc1nnc2c(n1)CCCC2
InChIKey: KXHIWWKCYUHDPK-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 150.18, ALogP 0.33, HBA 4, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Cc1ccc(Cn2cccc(-c3nc4ccccc4s3)c2=O)cc1
InChIKey: DCDKMESAFQTANT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.43, ALogP 4.48, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): CCCCn1nc(NC(=O)c2cccs2)c2cc3cc(OC)ccc3nc21
InChIKey: UHPDUCVWPKCZPL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.47, ALogP 4.71, HBA 6, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccco1
InChIKey: GESLARNEPMRIAU-AATRIKPKSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 265.67, ALogP 3.88, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1
InChIKey: SGUDOLPTULDWPK-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PubChem BioAssay. Medium Throughput Quantitative RT-PCR for CHOP Gene Expression.   (Class of assay: confirmatory) 
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.45, ALogP 3.65, HBA 5, HBD 1, PSA 41.68, QED 0.94
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc2c1
InChIKey: NIMJHEAIMDHTQT-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 317.35, ALogP 4.38, HBA 3, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)oc2c(F)c(F)c(F)c(F)c2c1=O
InChIKey: APHVYXJZVANHDP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 22707 nM (pChEMBL 4.639999866485596)
Descriptors: MW 304.2, ALogP 2.83, HBA 4, HBD 0, PSA 56.51, QED 0.37
Compound (SMILES): Oc1cc(NCc2cccnc2)ccc1-c1nc2ccccc2o1
InChIKey: XULDIJYOGKVNID-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.35, ALogP 4.21, HBA 5, HBD 2, PSA 71.18, QED 0.59
Compound (SMILES): O=C(N=Nc1ccc(NOC(=O)c2ccccc2Br)cc1)c1ccccc1O
InChIKey: VSGHAONSTHREHE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.25, ALogP 5.26, HBA 6, HBD 2, PSA 100.35, QED 0.42
Compound (SMILES): CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccnc1
InChIKey: WDOIQXLSUHZAMD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.4, ALogP 3.15, HBA 5, HBD 1, PSA 75.17, QED 0.94
Compound (SMILES): c1coc(-c2nnc(-c3ccco3)nn2)c1
InChIKey: WBVSZPHBBYURDY-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.18, ALogP 1.79, HBA 6, HBD 0, PSA 77.84, QED 0.65
Compound (SMILES): Oc1c(C(c2ccc(Cl)cc2)N2CCCC2)cc(Cl)c2cccnc12
InChIKey: IPBPIXNLSBVMCK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.28, ALogP 5.43, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): CCCCC1(C)Nc2ccccc2-c2nc3ccccc3n21
InChIKey: NHGLRJZOSKWTRG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.4, ALogP 4.99, HBA 3, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12
InChIKey: SSWVPYMSHHEYAB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 323.4, ALogP 1.87, HBA 7, HBD 2, PSA 108.09, QED 0.87
Compound (SMILES): Oc1[nH]c2ccc(Br)cc2c1N=NC(=S)N1CCOCC1
InChIKey: UVTGFBZARMYBIL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.24, ALogP 3.34, HBA 4, HBD 2, PSA 73.21, QED 0.6
Compound (SMILES): COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
InChIKey: ITVQPWMHJQULOF-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.52, ALogP 4.42, HBA 7, HBD 0, PSA 61.12, QED 0.47
Compound (SMILES): CCOc1ccc(/C=C/[N+](=O)[O-])c2ccccc12
InChIKey: SHTYEDHRCHTDDY-MDZDMXLPSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 243.26, ALogP 3.49, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N
InChIKey: ACIZZXXGRGTORB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.4, ALogP 4.15, HBA 6, HBD 0, PSA 76.12, QED 0.51
Compound (SMILES): Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: OZMKUHPCTODLRM-VAWYXSNFSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 262.31, ALogP 3.1, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)o1
InChIKey: JNZMCRYQOSFSRO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.31, ALogP 1.81, HBA 6, HBD 2, PSA 112.76, QED 0.79
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)n2)cc1
InChIKey: CUQBLPWFKHAAND-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 501.54, ALogP 5.15, HBA 6, HBD 2, PSA 97.39, QED 0.37
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3[N+](=O)[O-])C(=O)NC2=S)cc1
InChIKey: HIDMRGKPCRILQV-ANSBUGDOSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 409.42, ALogP 2.99, HBA 6, HBD 1, PSA 101.78, QED 0.27
Compound (SMILES): Nc1nnc2c(n1)CCCC2
InChIKey: KXHIWWKCYUHDPK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 150.18, ALogP 0.33, HBA 4, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Cc1ccc(Cn2cccc(-c3nc4ccccc4s3)c2=O)cc1
InChIKey: DCDKMESAFQTANT-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 332.43, ALogP 4.48, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): CCCCn1nc(NC(=O)c2cccs2)c2cc3cc(OC)ccc3nc21
InChIKey: UHPDUCVWPKCZPL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.47, ALogP 4.71, HBA 6, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccco1
InChIKey: GESLARNEPMRIAU-AATRIKPKSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 265.67, ALogP 3.88, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc2c1
InChIKey: NIMJHEAIMDHTQT-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 4.38, HBA 3, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)oc2c(F)c(F)c(F)c(F)c2c1=O
InChIKey: APHVYXJZVANHDP-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 304.2, ALogP 2.83, HBA 4, HBD 0, PSA 56.51, QED 0.37
Compound (SMILES): Oc1cc(NCc2cccnc2)ccc1-c1nc2ccccc2o1
InChIKey: XULDIJYOGKVNID-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.35, ALogP 4.21, HBA 5, HBD 2, PSA 71.18, QED 0.59
Compound (SMILES): O=C(N=Nc1ccc(NOC(=O)c2ccccc2Br)cc1)c1ccccc1O
InChIKey: VSGHAONSTHREHE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 440.25, ALogP 5.26, HBA 6, HBD 2, PSA 100.35, QED 0.42
Compound (SMILES): CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccnc1
InChIKey: WDOIQXLSUHZAMD-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.4, ALogP 3.15, HBA 5, HBD 1, PSA 75.17, QED 0.94
Compound (SMILES): c1coc(-c2nnc(-c3ccco3)nn2)c1
InChIKey: WBVSZPHBBYURDY-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 214.18, ALogP 1.79, HBA 6, HBD 0, PSA 77.84, QED 0.65
Compound (SMILES): Oc1c(C(c2ccc(Cl)cc2)N2CCCC2)cc(Cl)c2cccnc12
InChIKey: IPBPIXNLSBVMCK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2021 nM (pChEMBL 5.690000057220459)
Descriptors: MW 373.28, ALogP 5.43, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): CCCCC1(C)Nc2ccccc2-c2nc3ccccc3n21
InChIKey: NHGLRJZOSKWTRG-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.4, ALogP 4.99, HBA 3, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12
InChIKey: SSWVPYMSHHEYAB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.4, ALogP 1.87, HBA 7, HBD 2, PSA 108.09, QED 0.87