lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(N)cc1
InChIKey: KXRZBTAEDBELFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: IZVYASHFQZYPRV-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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 460.49, ALogP 4.96, HBA 7, HBD 1, PSA 110.7, QED 0.42
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(N)cc1
InChIKey: KXRZBTAEDBELFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: IZVYASHFQZYPRV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.49, ALogP 4.96, HBA 7, HBD 1, PSA 110.7, QED 0.42
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(N)cc1
InChIKey: KXRZBTAEDBELFD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: IZVYASHFQZYPRV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.49, ALogP 4.96, HBA 7, HBD 1, PSA 110.7, QED 0.42
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(N)cc1
InChIKey: KXRZBTAEDBELFD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: IZVYASHFQZYPRV-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 460.49, ALogP 4.96, HBA 7, HBD 1, PSA 110.7, QED 0.42
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: IZVYASHFQZYPRV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.49, ALogP 4.96, HBA 7, HBD 1, PSA 110.7, QED 0.42
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: IZVYASHFQZYPRV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.49, ALogP 4.96, HBA 7, HBD 1, PSA 110.7, QED 0.42
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: IZVYASHFQZYPRV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 4.96, HBA 7, HBD 1, PSA 110.7, QED 0.42
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3C)C2=O)cc1
InChIKey: NQZVDBLCAOLRGZ-RCCKNPSSSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 435.48, ALogP 2.9, HBA 6, HBD 1, PSA 88.18, QED 0.57
Compound (SMILES): COc1cccc(Nc2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc3n2)c1
InChIKey: YFZPMNWBBFBXBJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.53, ALogP 4.41, HBA 5, HBD 1, PSA 71.53, QED 0.67
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCC(O)CNC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: YVURUZARVDMIDT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.65, ALogP 5.01, HBA 4, HBD 2, PSA 44.73, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1
InChIKey: CUGYRUOSUQPISY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.47, ALogP 2.8, HBA 6, HBD 0, PSA 77.54, QED 0.67
Compound (SMILES): CCn1nc(C(=O)OCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)c2ccccc2c1=O
InChIKey: DTUKUGPJZCOKJZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 464.5, ALogP 3.34, HBA 9, HBD 1, PSA 112.41, QED 0.42
Compound (SMILES): CCC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: ZYDMQXKCDBWAEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.31, ALogP 1.68, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CC(N=C(S)NC1CCCCC1)c1ccc(C(C)(C)C)cc1
InChIKey: ZTRXFNYQKYIUPF-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 318.53, ALogP 5.25, HBA 1, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): CCCCSc1nnc2c(n1)OC(C(=O)c1ccccc1)Nc1ccccc1-2
InChIKey: TXDNQJCIKMRWOE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.48, ALogP 4.44, HBA 7, HBD 1, PSA 77, QED 0.38
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(O)cc1
InChIKey: HMRQFAXEXYNSBE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.41, ALogP 2.87, HBA 8, HBD 1, PSA 90.13, QED 0.54
Compound (SMILES): CCc1n[nH]c(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)c1C
InChIKey: OAEPZBNZXLOULT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.41, ALogP 4.03, HBA 3, HBD 1, PSA 66.06, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(COc2cccnc2)cc1
InChIKey: SXSYXBHXNOLTCZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 230.22, ALogP 2.57, HBA 4, HBD 0, PSA 65.26, QED 0.6
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)cc1
InChIKey: RMNOITPIVCIPEA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 442.5, ALogP 1.68, HBA 6, HBD 2, PSA 115.89, QED 0.55
Compound (SMILES): Clc1ccccc1Cn1nnc2c(N3CCOCC3)nc(C3CC3)nc21
InChIKey: GAEQACQSWHWTJR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.84, ALogP 2.64, HBA 7, HBD 0, PSA 68.96, QED 0.7
Compound (SMILES): CCOc1cc(CNc2ccc(N3CCCCC3)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: WFIGXOUDPQRRAD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 518.5, ALogP 5.74, HBA 5, HBD 2, PSA 62.83, QED 0.44
Compound (SMILES): Cc1ccccc1OCCn1c(=O)sc2ccccc21
InChIKey: KIIZMZBJQVEVTO-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 285.37, ALogP 3.45, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): Cc1cc(-c2ccccc2)c2c3c(c(-c4ccccc4)n2n1)c(=O)n(C)c(=O)n3C
InChIKey: RKYFUURODUYWKJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.45, ALogP 3.53, HBA 6, HBD 0, PSA 61.3, QED 0.46
Compound (SMILES): CC(C(=O)OCc1nnc(-c2ccccc2)o1)N1C(=O)c2ccccc2C1=O
InChIKey: ODGYKELXYGLKHL-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 377.36, ALogP 2.46, HBA 7, HBD 0, PSA 102.6, QED 0.5
Compound (SMILES): COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)CSc1ccc(Cl)cc1
InChIKey: DGJWHEJALLXRRL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.91, ALogP 5.89, HBA 5, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)Nc3ccc(F)cc3)sc2n1
InChIKey: HKRBXLITKWGPCH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.37, ALogP 3.89, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2cc(C)on2)cc1OC
InChIKey: KFIKEYODQBPREK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 17866.1 nM (pChEMBL 4.75)
Descriptors: MW 262.26, ALogP 2.25, HBA 5, HBD 1, PSA 73.59, QED 0.91
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1
InChIKey: YDLWDALWXVZVIE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.49, ALogP 2.37, HBA 3, HBD 0, PSA 64.17, QED 0.81
Compound (SMILES): CCOC(=O)C1CCC(CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: PXGMSVZVCFYENI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 502.44, ALogP 5.69, HBA 4, HBD 0, PSA 63.68, QED 0.44
Compound (SMILES): Cc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1
InChIKey: QLXFIKWDYCGEIO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.57, ALogP 2.57, HBA 8, HBD 0, PSA 94.39, QED 0.4
Compound (SMILES): Cn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2sccc21
InChIKey: KKJIECGDFVUIQK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.34, ALogP 3.22, HBA 5, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc(-c2ccco2)on1
InChIKey: VMUOZWVMFSPOHP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.24, ALogP 2.89, HBA 5, HBD 2, PSA 88.5, QED 0.76
Compound (SMILES): CC1(CCc2ccccc2)N=C(S)N(c2ccc(Cl)cc2)N1
InChIKey: SRYZLHOQNKMAKS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.87, ALogP 4.3, HBA 3, HBD 2, PSA 27.63, QED 0.82
Compound (SMILES): CCn1c(=O)n(-c2ccc3c(c2)OCO3)c2nc(-c3ccc(C(C)C)cc3)nc(C(N)=O)c21
InChIKey: POHDTJAEAKTBTC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.48, ALogP 3.22, HBA 8, HBD 1, PSA 114.26, QED 0.5
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc(O)c2c(n1)CCC2
InChIKey: LVKSOBNDWLMJCJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.87, ALogP 4.58, HBA 6, HBD 1, PSA 72.04, QED 0.53
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc(Br)c1OC
InChIKey: NFAKONTXGKGGFN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.32, ALogP 3.95, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): COc1ccc(CNC(=O)c2cc3oc4ccccc4c3n2C)cc1OC
InChIKey: GLYRDWPDDMKFDU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 3.87, HBA 5, HBD 1, PSA 65.63, QED 0.58
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: YIVAVZMWJBOEIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.5, ALogP 3.78, HBA 7, HBD 2, PSA 114.19, QED 0.37
Compound (SMILES): CCN=C(S)Nc1ccc(OC(F)(F)F)cc1
InChIKey: YRUQQTOSETWSHS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 264.27, ALogP 3.3, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@H]1O
InChIKey: XHSQDZXAVJRBMX-WRWGMCAJSA-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 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1cccc(Br)c1
InChIKey: CVNBJBNNERSUOX-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 491.43, ALogP 5.01, HBA 4, HBD 1, PSA 66.48, QED 0.51
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12
InChIKey: MYXNWGACZJSMBT-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 432.38, ALogP 0.09, HBA 10, HBD 7, PSA 181.05, QED 0.3
Compound (SMILES): O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3Br)o2)n1Cc1ccco1
InChIKey: KBUQWKKMMAIIRE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.36, ALogP 5.14, HBA 8, HBD 0, PSA 86.95, QED 0.24
Compound (SMILES): Cc1sc2nc(SCc3nc(-c4cccs4)no3)n(-c3ccccc3)c(=O)c2c1C
InChIKey: GAXSIFUVFBJBBK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.59, ALogP 5.47, HBA 9, HBD 0, PSA 73.81, QED 0.26
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1nc[nH]n1
InChIKey: ZGSGWCQMQQXMAI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition Assay: Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition of PKM2 activity greater than 50%. Activity was measured by monitoring the concentration of NADH. Pyruvate, produced by the enzymatic activity of pyruvate kinase, is converted into lactate by lactate dehydrogenase, which requires the consumption of NADH (NADH→NAD+). Thus, the activity of PKM2 was indirectly measured by monitoring the consumption of NADH through fluorescence assays. Additionally, the activity of the PKM2 enzyme was directly monitored by measuring the production of ATP, as ATP is produced when phosphoenolpyruvate is converted to pyruvate by PKM2.
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 230.23, ALogP 0.12, HBA 4, HBD 1, PSA 78.95, QED 0.55
Compound (SMILES): COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1
InChIKey: QHWZAVGWRMLZRW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 479.56, ALogP 3.38, HBA 8, HBD 0, PSA 99.44, QED 0.36
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)CCS2
InChIKey: RCMSOYBUDXIVHH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.56, ALogP 5.05, HBA 4, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): N#Cc1cccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1
InChIKey: CKAFCEJUHNMRHZ-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 365.4, ALogP 4.06, HBA 5, HBD 1, PSA 83.6, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C)cc(-c3ccc(Cl)cc3)oc2=O)cc1
InChIKey: SAGNQAAEDXSOHH-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 353.81, ALogP 4.83, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2nc(N3CCNCC3)c3ccccc3n2)cc1
InChIKey: LGZKYNWCPRIVDT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.44, ALogP 2.77, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): COc1cc(C(=O)O)cc(OC)c1OCc1cc(C(=O)O)oc1C
InChIKey: KSQVYRZSGXKBCD-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 336.3, ALogP 2.58, HBA 6, HBD 2, PSA 115.43, QED 0.79
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1
InChIKey: IVGRZVBGHGFPER-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 451.53, ALogP 3.69, HBA 6, HBD 1, PSA 71.64, QED 0.43
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)c2cnn(CC)c2)C1
InChIKey: BJGAJSLAFMHIEZ-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 369.47, ALogP 2.93, HBA 5, HBD 0, PSA 64.43, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)NCCn1cc(SCc2ccccc2Cl)c2ccccc21
InChIKey: KIIOLEQACLTJQN-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 450.99, ALogP 6.03, HBA 4, HBD 1, PSA 43.26, QED 0.33
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2cc(Cl)ccc2Cl)n1.O=C(O)C(=O)O
InChIKey: SFRMUDXOVWIBGF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.33, ALogP 4.29, HBA 6, HBD 1, PSA 68.29, QED 0.55
Compound (SMILES): O=C(NN=C1CCCCCC1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: TUYJDSGJJMYYJL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.47, ALogP 4.98, HBA 4, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)NC2=O)ccc1O
InChIKey: RKUZKQLXNHPGSY-PDGQHHTCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.49, ALogP 3.09, HBA 8, HBD 2, PSA 97.85, QED 0.61
Compound (SMILES): Cc1ccc(Cl)c2sc(N3CCN(C(=O)C4CC4)CC3)nc12
InChIKey: QKMYPALOTZGVAL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.86, ALogP 3.32, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CN1c2ccccc2C(O)=C(C(=O)Nc2ccccc2)S1(=O)=O
InChIKey: CLKKWQOKQDVKQN-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.37, ALogP 2.33, HBA 4, HBD 2, PSA 86.71, QED 0.88
Compound (SMILES): O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1ccc(C(=O)NC2CC2)cc1
InChIKey: XIXZSCDNSBHSHG-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 406.42, ALogP 2.58, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1nc(O)c2sccc2n1
InChIKey: BGEGFGQSZJXDPA-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  9890 nM (pChEMBL 5.005000114440918)
Descriptors: MW 378.84, ALogP 3.95, HBA 7, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): O=C1CC(N2CCN(c3ccccn3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: WCYWKYHHFCKPME-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.84, ALogP 2.19, HBA 5, HBD 0, PSA 56.75, QED 0.78
Compound (SMILES): Fc1ccc(-c2nc(Nc3cccc(Cl)c3)nc3c2COc2ccccc2-3)cc1
InChIKey: CWAFEVCTOCKENZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 403.84, ALogP 6.24, HBA 4, HBD 1, PSA 47.04, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)n1
InChIKey: VIJWAQOWZAKQKL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.5, ALogP 1.78, HBA 6, HBD 1, PSA 97.19, QED 0.86
Compound (SMILES): CN(CCO)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3
InChIKey: LATZCJVBUNOHSY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.49, ALogP 1.99, HBA 8, HBD 1, PSA 74.61, QED 0.74
Compound (SMILES): Cc1cc(NC2CCCC2)n2ncc(-c3ccccc3)c2n1
InChIKey: FCUKOCKCWNINSV-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 62854 nM (pChEMBL 4.199999809265137)
Descriptors: MW 292.39, ALogP 4.06, HBA 4, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN=C1SCc1cccnc1
InChIKey: TWDKAMVLVSGLEG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.44, ALogP 2.38, HBA 5, HBD 0, PSA 62.63, QED 0.86
Compound (SMILES): O=C(CSc1nnc2ccccn12)N1CCc2ccccc2C1
InChIKey: ONBFIMNJWMDISZ-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 324.41, ALogP 2.41, HBA 5, HBD 0, PSA 50.5, QED 0.69
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NC2CCCCC2)C1
InChIKey: YJBJHCHLDSUXCD-ACCUITESSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.57, ALogP 2.36, HBA 6, HBD 1, PSA 95.75, QED 0.75
Compound (SMILES): NC(=NOCc1cccc([N+](=O)[O-])c1)c1nonc1N
InChIKey: TVOGAWOCEBSXMF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.23, ALogP 0.4, HBA 8, HBD 2, PSA 155.69, QED 0.34
Compound (SMILES): O=C(NC(=S)N1CCCCC1)c1cccnc1
InChIKey: AZPYUTTUFFOFQX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.34, ALogP 1.58, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): CC(=O)c1ccc2c(c1)Cc1cc(C(C)=O)ccc1-2
InChIKey: RIRYGERFWHUZBT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.3, ALogP 3.66, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): CCOC(=O)Cn1cc(C(=O)c2ccccc2)c2ccccc21
InChIKey: IEIZQWBKZVZJAU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 307.35, ALogP 3.44, HBA 4, HBD 0, PSA 48.3, QED 0.54
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3nn(C)c4c3CSc3ccc(C)cc3-4)CC2)c1
InChIKey: LDIVQGGMAYXCQY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.57, ALogP 3.97, HBA 6, HBD 0, PSA 50.6, QED 0.62
Compound (SMILES): CCCN1CN(Cc2ccccc2)CC2=C1CC(C)(C)CC2=O.Cl
InChIKey: FVEUDSXLERAMKO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.46, ALogP 3.81, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: UFOISNNFDATRKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.48, ALogP 2.22, HBA 6, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): Cc1c(C(=O)NCCN(C)C)oc2c1-c1nn(Cc3cccc(Cl)c3)cc1CC2
InChIKey: YGUSOHVCZLXHLF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.92, ALogP 3.54, HBA 5, HBD 1, PSA 63.3, QED 0.67
Compound (SMILES): CCC12OC(=N)C(C#N)(C1C)C(C#N)(C#N)C(c1ccccc1)O2
InChIKey: DGIUXQKRNRYSEY-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 320.35, ALogP 3.05, HBA 6, HBD 1, PSA 113.68, QED 0.9
Compound (SMILES): CCNc1nc(N)c(C(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: HHDMAKDBPXTCHI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 305.45, ALogP 3.56, HBA 5, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): CCOc1ccc(OC(=O)NC(c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: AFXGTOKQHYHJBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.68, ALogP 5.29, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): Cc1cccc(N2C(N)=NC(N)=NC23CCCCC3)c1.Cl
InChIKey: SUVOUDMHQHUTGI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.37, ALogP 2.1, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)c1
InChIKey: FGBQJXHRXVVQDB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.71, ALogP 4.85, HBA 6, HBD 1, PSA 51.71, QED 0.48
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccncc2)cc1F
InChIKey: GANSNRWIWDDVPU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.41, ALogP 3.4, HBA 6, HBD 1, PSA 92.62, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(SC)ns2)cc1
InChIKey: ITFXRGLPMSKVAU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.46, ALogP 3, HBA 7, HBD 1, PSA 64.11, QED 0.82
Compound (SMILES): CCN(CC)C(=O)CSc1nc2ccc[nH]c-2n1
InChIKey: DKOZGSFCBXVOGB-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. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 264.35, ALogP 1.87, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): COc1cc(C=O)ccc1OCCOCCOc1c(C)cc(Cl)cc1Cl
InChIKey: XISAXEMYFQRORE-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 399.27, ALogP 4.6, HBA 5, HBD 0, PSA 53.99, QED 0.43