lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: HAJFVFKXGAEAOW-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 222.24, ALogP 1.74, HBA 3, HBD 2, PSA 81.42, QED 0.81
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
InChIKey: RXUODGUHFUWEGU-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 394.46, ALogP 3.14, HBA 8, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(C(S)=Nc2ccccc2)CC1
InChIKey: FMVMICHBMWFDDQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.45, ALogP 3.43, HBA 3, HBD 1, PSA 28.07, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)NC(Sc1ncccn1)C(Cl)(Cl)Cl
InChIKey: PESIIBWYOIWVIY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.68, ALogP 3.43, HBA 4, HBD 1, PSA 54.88, QED 0.4
Compound (SMILES): CN1CCC(=NNC(=O)C(=O)Nc2ccccc2F)CC1
InChIKey: GKBWLFDCKAFCKO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.31, ALogP 0.96, HBA 4, HBD 2, PSA 73.8, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1OC
InChIKey: WDWRZXSRWCFCKK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 461.52, ALogP 2.84, HBA 8, HBD 1, PSA 100.27, QED 0.45
Compound (SMILES): CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIKey: FNGFWHTUROHNOF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 306.42, ALogP 2.35, HBA 7, HBD 0, PSA 52.71, QED 0.69
Compound (SMILES): COc1ccc(C(CNC(=O)c2oc3ccc(C)cc3c2C)N2CCOCC2)cc1
InChIKey: YNRAQVGRIBVPMW-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 408.5, ALogP 3.86, HBA 5, HBD 1, PSA 63.94, QED 0.67
Compound (SMILES): C=C(C)CNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1
InChIKey: QJAVYBQYZUGISD-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 359.86, ALogP 3.82, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): COc1ccc2cc(-c3[nH]ncc3CN3C[C@@H]4CCC[C@H]3C4)ccc2c1
InChIKey: FNSSPPXCRYEEGG-QRWLVFNGSA-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 = 18789 nM (pChEMBL 4.730000019073486)
Descriptors: MW 347.46, ALogP 4.61, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): Nc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIKey: FIDHBYQKLOEZPR-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 282.71, ALogP 2.77, HBA 6, HBD 1, PSA 94.94, QED 0.53
Compound (SMILES): O=C(CSc1cccc2cccnc12)Nc1ccccc1F
InChIKey: OWLWPTQCZIUZLV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 4.1, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CN1C(=O)S/C(=C/Nc2ccc(Br)cc2)C1=O
InChIKey: NADZSSOKFQALQP-RMKNXTFCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.18, ALogP 3.03, HBA 4, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc(F)cc2)CC1)c1cccs1
InChIKey: MDMGFFNYPHLZDG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.46, ALogP 2.72, HBA 4, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)CC2)cc1Cl
InChIKey: SUGNGXSFLLJDBU-CSKARUKUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 530.05, ALogP 5.16, HBA 6, HBD 1, PSA 101.74, QED 0.45
Compound (SMILES): Nn1c(Cc2ccccc2F)nnc1SCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: LDUINRXGQZXMPV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 531.64, ALogP 2.7, HBA 9, HBD 3, PSA 144.36, QED 0.3
Compound (SMILES): Cc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CN(C)C)c32)cc1
InChIKey: WPTJAOOOLOMCIQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.4, ALogP 3.92, HBA 5, HBD 1, PSA 71.54, QED 0.58
Compound (SMILES): CC(=O)c1sc(NC(=O)CCOc2ccccc2)nc1C
InChIKey: OSARTZRLCUWYBB-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 304.37, ALogP 3.06, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): COc1cccc(CSc2nc3ccccc3[nH]2)c1
InChIKey: LAWRJWNPRQNQIW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.36, ALogP 3.86, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)Cc1ccccc1
InChIKey: MMTCWPHIHVTXLQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.41, ALogP 3.72, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccco3)n2N)cc1
InChIKey: UDYCRAAARLUHJE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.36, ALogP 2.85, HBA 6, HBD 1, PSA 69.87, QED 0.59
Compound (SMILES): N#CC1=C(SCC(=O)c2cc3ccccc3oc2=O)NC(=O)C(C#N)C12CCCC2
InChIKey: HSYQDFBBIQXQIR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.46, ALogP 3.27, HBA 7, HBD 1, PSA 123.96, QED 0.6
Compound (SMILES): Cn1c(SCC(=O)NC2CC2)nnc1C(F)(F)F
InChIKey: DEXUHMPNCMNBQR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.28, ALogP 1.2, HBA 5, HBD 1, PSA 59.81, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)nc1
InChIKey: GPTZJXYAFZJEQE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.77, ALogP 2.87, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): CCC(=O)C1=C(c2cccc(OC)c2)N(C(=O)CC)n2c(nnc2C2CCCCC2)S1
InChIKey: UAIKPQWVURFPSH-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 440.57, ALogP 4.66, HBA 7, HBD 0, PSA 77.32, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: JXTPJDDICSTXJX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.83, ALogP 11.95, HBA 0, HBD 0, PSA 0, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccc(Cl)cn1
InChIKey: ZJASLMGSQHTLSP-VMPITWQZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.15, ALogP 4.04, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCC(C)c4ccccc4)CC3)s2)cc1
InChIKey: PWLCFUUHIYXWDM-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 544.73, ALogP 5.48, HBA 8, HBD 2, PSA 84.31, QED 0.26
Compound (SMILES): Brc1[nH]nc2ccccc12
InChIKey: HTKXRTUKPXEALT-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 197.04, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): CCOc1ccccc1CNC(=O)c1ccc2nc(N3CCC(C)CC3)sc2c1
InChIKey: PVZYFYJNVCBITH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.56, ALogP 4.86, HBA 5, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2cc(C(C)=O)n3ccccc23)cc1Cl
InChIKey: YOPXPOBPFQRDLW-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 342.78, ALogP 4.06, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1
InChIKey: VUTPEEXQBOYKOL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 473.37, ALogP 3.46, HBA 5, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1
InChIKey: VGQDMFHKWQZWEW-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 404.49, ALogP 3.15, HBA 6, HBD 1, PSA 105.4, QED 0.79
Compound (SMILES): CCCCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1C1CCCCCC1
InChIKey: NHUPHSLWTIFEJA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.53, ALogP 4.88, HBA 5, HBD 0, PSA 56.89, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)cc1OC
InChIKey: HDJOQOBTHSPNPP-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 326.3, ALogP 3.03, HBA 6, HBD 0, PSA 74.97, QED 0.42
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C)CC2)cc1OC
InChIKey: GOEGRCUUJOUKGK-FNORWQNLSA-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 290.36, ALogP 1.49, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): COc1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1OC
InChIKey: MNHQVSWQTIPJII-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 330.77, ALogP 4, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): Cc1nc2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2s1
InChIKey: GTBJYPBFAQHHKS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.46, ALogP 3.41, HBA 5, HBD 1, PSA 76.13, QED 0.76
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)N3CCC(C)CC3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: ZGKRZZXKRZFYRT-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 450.54, ALogP 4.28, HBA 6, HBD 0, PSA 70, QED 0.56
Compound (SMILES): Cn1c(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc2c(O)nc3ccccc3c21
InChIKey: XFNSRFBWAHYTEY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.9, ALogP 4.05, HBA 5, HBD 1, PSA 61.6, QED 0.53
Compound (SMILES): CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2N)cc1
InChIKey: MKIQXWPGKZFXOY-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 468.51, ALogP 1.89, HBA 9, HBD 3, PSA 142.62, QED 0.39
Compound (SMILES): Cc1nc(-c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cs1
InChIKey: PABUJIFMWKHIDG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.48, ALogP 3.54, HBA 4, HBD 0, PSA 50.27, QED 0.86
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1ccc(C(F)(F)F)cc1)C1CCN2CC1
InChIKey: QJXQRSLDTKNHBY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.44, ALogP 4.4, HBA 5, HBD 1, PSA 69.02, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)COC
InChIKey: JGAOBDHGXLQMQS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.34, ALogP 2.07, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CCCCn1c(S)nnc1-c1csc2c1CCCC2
InChIKey: SVWIIRUCJGMRDH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.46, ALogP 3.97, HBA 5, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): Nc1ccccc1S(=O)(=O)c1ccccc1N
InChIKey: MYEWQUYMRFSJHT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=C(C(=O)NCc3ccccc3)CC2)cc1
InChIKey: IFGIANXIVWJKCH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 370.47, ALogP 2.63, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): O=C(N=C(NC(=O)c1ccccc1)Nc1nc2ccccc2o1)c1ccccc1
InChIKey: IPXCLVGMBFZCFD-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P78595
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr2 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  1530 nM (pChEMBL 5.815000057220459)
Descriptors: MW 384.39, ALogP 3.87, HBA 4, HBD 2, PSA 96.59, QED 0.41
Compound (SMILES): Cc1cc(Nc2cccc(C(F)(F)F)c2)nc2ccc(NC(=O)c3cccc(Cl)c3)cc12
InChIKey: QQCLTLOMVJWKJT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.87, ALogP 7.21, HBA 3, HBD 2, PSA 54.02, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1)N1N=C(c2ccc(F)cc2)CC1c1ccc(F)cc1
InChIKey: WQXFMDRKTHGKBR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 377.39, ALogP 5.35, HBA 2, HBD 1, PSA 44.7, QED 0.66
Compound (SMILES): CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CC)cc1
InChIKey: HMCFYLGFQXNSOU-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 394.47, ALogP 3.4, HBA 4, HBD 2, PSA 80.42, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(CCl)cs2)c1OC.Cl
InChIKey: XYBYZLRALICDFT-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 269.75, ALogP 3.57, HBA 4, HBD 0, PSA 31.35, QED 0.8
Compound (SMILES): O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)NCc1ccccc1
InChIKey: QDZVCLORNANEKT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.51, ALogP 2.73, HBA 7, HBD 3, PSA 121.8, QED 0.46
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)c1
InChIKey: PXSUXVMSRROECL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.46, ALogP 3.44, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): S=C(NCC1CCCO1)Nc1ccc(Cl)cc1Cl
InChIKey: RMFBUUYGUMPGRO-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 305.23, ALogP 3.46, HBA 2, HBD 2, PSA 33.29, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc1[N+](=O)[O-]
InChIKey: AGMGENGONYQXHT-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 369.45, ALogP 4.22, HBA 4, HBD 2, PSA 88.03, QED 0.29
Compound (SMILES): O=C(CN(Cc1cccs1)C(=O)CN1C(=O)COc2ccccc21)NCc1ccco1
InChIKey: LYGXRMXSEPNATM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.49, ALogP 2.41, HBA 6, HBD 1, PSA 92.09, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCc1nc(-c2ccccc2)no1
InChIKey: WITLEAROQNPIFK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.4, ALogP 3.75, HBA 5, HBD 0, PSA 76.3, QED 0.47
Compound (SMILES): CCCNC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIKey: YLWDSGOJHFISKP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.47, ALogP 2.85, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN3CCCCC3C)n2)cc1
InChIKey: XWKUCTDWHUFMIF-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 368.48, ALogP 2.21, HBA 5, HBD 1, PSA 67.23, QED 0.85
Compound (SMILES): CCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1
InChIKey: ZARDQFVCGYZNMP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.95, ALogP 4.24, HBA 5, HBD 0, PSA 91.19, QED 0.48
Compound (SMILES): CN=C(S)N(CCCN(C)C)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: VWCQGHFZPJIKAS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 390.51, ALogP 2.38, HBA 6, HBD 2, PSA 70.42, QED 0.45
Compound (SMILES): C/C=C1\C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1C(C)C(OC(=O)CC2C(C(=O)OC)=COC(OC3OC(CO)C(O)C(O)C3O)/C2=C\C)CC1C(CO)CO
InChIKey: QGVKUNWDVOEJOC-ONARIXCTSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 976.97, ALogP -3.32, HBA 24, HBD 10, PSA 362.88, QED 0.04
Compound (SMILES): COc1ccc(-c2ccc(NCCC3=CCCCC3)nn2)cc1OC
InChIKey: XYLYYKRTFIOHRU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.44, ALogP 4.46, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): Cn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: SAEYFBSGAQMXOW-DHZHZOJOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.76, ALogP 3.76, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): COc1ccc2c(c1)OCC(Cc1ccc(OC)c(OC)c1)C2=O
InChIKey: ZRSCGBGNKZDPOF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.36, ALogP 3.15, HBA 5, HBD 0, PSA 53.99, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(F)cc2C(=O)C32CC(c3ccc(Cl)cc3)=NO2)s1
InChIKey: ZSSNEXGSIGYMHK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 525, ALogP 5.66, HBA 6, HBD 0, PSA 68.2, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)CC1
InChIKey: JMQKYJOTSYKCSF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.57, ALogP 2.23, HBA 4, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(Br)cc3)o2)o1
InChIKey: LDPHYYSRZOMQRU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.13, ALogP 4.07, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccccc2N)CC1
InChIKey: ZMTQMFWVXZMCGU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 247.34, ALogP 1.57, HBA 3, HBD 1, PSA 49.57, QED 0.81
Compound (SMILES): CCCCN(C)C(=O)C1CCN(Cc2cccnc2)CC1
InChIKey: WFKVJJRECIJYRV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.42, ALogP 2.55, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCC3)c3ccc4c(c3)OCO4)c(OC)cc(OC)c12
InChIKey: DFOQIPDEMBIDFU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 507.63, ALogP 5.89, HBA 7, HBD 0, PSA 70.37, QED 0.24
Compound (SMILES): COCC(C)NC(=O)CSc1nc2ccccc2n1CCc1ccccc1
InChIKey: ZCAYGZXFEBLCGS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.52, ALogP 3.52, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)Cc3ccccc3C)o2)C1
InChIKey: YKTXRAXTPNVEFO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.53, ALogP 3.12, HBA 6, HBD 0, PSA 93.89, QED 0.62
Compound (SMILES): Ic1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: VHLWXEPQCNQPNC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508.45, ALogP 5.68, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)cc1
InChIKey: SSOBWXXBISJORZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.53, ALogP 3.84, HBA 5, HBD 1, PSA 48.83, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: FRINEQRALXNDGK-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 418.41, ALogP 3.93, HBA 6, HBD 1, PSA 115.61, QED 0.27
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)s1)Nc1ccnc2ccccc12
InChIKey: GNSPUMPBYJIQBG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 379.47, ALogP 3.88, HBA 7, HBD 1, PSA 80.66, QED 0.53
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CCCCC3)C=C2C1=O
InChIKey: QPVHGNAJUOZGEX-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 427.5, ALogP 3.15, HBA 7, HBD 0, PSA 89.98, QED 0.48
Compound (SMILES): CCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)CC)c2ccccc2S1(=O)=O
InChIKey: ZLXHZGOPLJVBHU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 427.52, ALogP 4.39, HBA 5, HBD 0, PSA 80.75, QED 0.35
Compound (SMILES): COc1cccc(CNC(=O)C2CCCN(c3nc4ccccc4o3)C2)c1
InChIKey: UFQCMIGISPJYRF-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 365.43, ALogP 3.37, HBA 5, HBD 1, PSA 67.6, QED 0.75
Compound (SMILES): Cc1ccc(-n2c(=O)[nH]c(=O)n([C@H](C(N)=O)C(C)C)c2=O)cc1
InChIKey: FIJCIKDWTMFFEH-NSHDSACASA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.33, ALogP -0.32, HBA 6, HBD 2, PSA 119.95, QED 0.8
Compound (SMILES): COc1ccc(C(=O)c2cc3ccc(O)cc3oc2=O)cc1
InChIKey: PVAUILUXKAAGKT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.28, ALogP 2.74, HBA 5, HBD 1, PSA 76.74, QED 0.59
Compound (SMILES): c1csc(C2C3=C(Nc4ncnn42)c2ccccc2OC3)c1
InChIKey: TXVAHHFZOAPEOR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.37, ALogP 3.16, HBA 6, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): O=S(=O)(NC(=S)NC1CCCCC1)c1ccc(Cl)cc1
InChIKey: QEYZDTFILPJYQT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 332.88, ALogP 2.83, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCCCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(C(C)C)cc3)cc2c1=O
InChIKey: DZVFZPXDYBPEBZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.63, ALogP 4.79, HBA 4, HBD 2, PSA 99.34, QED 0.41
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)ccc1C
InChIKey: ZPSCCHYODBXWGI-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 487.6, ALogP 3.75, HBA 5, HBD 2, PSA 112.65, QED 0.53
Compound (SMILES): O=C(O)C(=O)O.OCc1ccccc1OCCCN1CCC(Cc2ccccc2)CC1
InChIKey: FYVFTMKVMFJNBM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.48, ALogP 3.9, HBA 3, HBD 1, PSA 32.7, QED 0.74