lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOP(=O)(OCC)c1nc(/C=C/c2ccccc2)oc1NCc1ccc(OC)cc1
InChIKey: MYLLHPVLIARBIU-DTQAZKPQSA-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 442.45, ALogP 5.36, HBA 7, HBD 1, PSA 82.82, QED 0.4
Compound (SMILES): CCOc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccccc1
InChIKey: QAULMMQJSSNIPI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.44, ALogP 2.91, HBA 6, HBD 1, PSA 83.03, QED 0.66
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)/C(=C\c1ccco1)NC(=O)c1cccs1
InChIKey: QIUSDEPQDGNWOS-RVDMUPIBSA-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 406.39, ALogP 4.77, HBA 4, HBD 2, PSA 71.34, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(F)cc2F)cc1
InChIKey: BWHAAJZHNHZCTK-KPKJPENVSA-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 394.44, ALogP 3.65, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2ccc3nccnc3c2)CC1
InChIKey: JEOFEORCKBWRPW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.36, ALogP 1.94, HBA 5, HBD 1, PSA 87.66, QED 0.91
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIKey: XZBDEHJCCUXVEA-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 280.2, ALogP 0.05, HBA 8, HBD 0, PSA 130.28, QED 0.43
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc2o1
InChIKey: OHHYKZVLCYEZFX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.22, ALogP 3.36, HBA 4, HBD 1, PSA 76.38, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1
InChIKey: LGJGMTWKZNWTDW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.57, ALogP 3.16, HBA 9, HBD 1, PSA 140.33, QED 0.36
Compound (SMILES): O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: RKALWBQDCWDXHF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.05, ALogP 4.15, HBA 8, HBD 0, PSA 79.54, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1
InChIKey: SANNZRCUYSBKKT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.44, ALogP 4.35, HBA 4, HBD 0, PSA 42.31, QED 0.74
Compound (SMILES): CCC(=O)c1ccc(CCCCCC(=O)O)s1
InChIKey: KNXLDCOHLJMGGF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 254.35, ALogP 3.53, HBA 3, HBD 1, PSA 54.37, QED 0.57
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2cc(Br)ccc2s1
InChIKey: ZYYLLLUVNOGFKZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.3, ALogP 3.74, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1ccc(CS(=O)(=O)c2ccc(C(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1
InChIKey: YWBZKKOETSJBFR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.47, ALogP 3.5, HBA 5, HBD 0, PSA 97.59, QED 0.56
Compound (SMILES): Cc1cc(N)ccc1N1CCCC1.Cl
InChIKey: TYYWITYEVLLJLH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 176.26, ALogP 2.18, HBA 2, HBD 1, PSA 29.26, QED 0.66
Compound (SMILES): O=C(O)CCSCC(=O)c1ccc2c(c1)OCCO2
InChIKey: FFOJQAYFJOLLGM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.32, ALogP 1.85, HBA 5, HBD 1, PSA 72.83, QED 0.63
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(OCCN(C)c2ccccn2)cc1
InChIKey: LULYIBTXNBZBRX-ACCUITESSA-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 325.41, ALogP 2.85, HBA 5, HBD 0, PSA 45.67, QED 0.55
Compound (SMILES): COC(=O)c1cc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2s1
InChIKey: UCIKKNUBRVPSHT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.44, ALogP 3.8, HBA 5, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): CCCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: URGDMIFJKCBJNY-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.52, ALogP 4.35, HBA 6, HBD 2, PSA 85.83, QED 0.46
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccco1)N(Cc1cccnc1)C(=O)C1COc2ccccc2O1
InChIKey: CKEVYJAECKWWHQ-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 475.55, ALogP 4.03, HBA 6, HBD 1, PSA 93.9, QED 0.55
Compound (SMILES): Cc1ccc(-n2nnc(-c3nccn3C)n2)cc1
InChIKey: DUTRCJPQJKJCTA-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 240.27, ALogP 1.37, HBA 6, HBD 0, PSA 61.42, QED 0.68
Compound (SMILES): CCOC(=O)C(Cc1cc(C(C)=O)ccc1OC(C)C)C(=O)OCC
InChIKey: NBOWACXEHOYOEI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.41, ALogP 2.96, HBA 6, HBD 0, PSA 78.9, QED 0.39
Compound (SMILES): Cc1ccc(CSc2nc3c(c(N(C)C)n2)CCCC3)cc1
InChIKey: KDHWKKKCTGJCJO-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 313.47, ALogP 4.02, HBA 4, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): O=c1sc2ccccc2n1COc1ccccc1
InChIKey: IRGYDGKLOPGGBS-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 257.31, ALogP 3.1, HBA 4, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(S)=Nc1ccccc1)CC2
InChIKey: PYEBXBDLDDUNBN-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 342.46, ALogP 4.24, HBA 3, HBD 1, PSA 34.06, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(OC)cc2OC)cc1
InChIKey: UWLACILZIURUNB-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 379.43, ALogP 2.51, HBA 6, HBD 1, PSA 90.93, QED 0.76
Compound (SMILES): Cc1ccccc1NC1=NC(=O)CC(c2ccccc2)S1
InChIKey: KQXPYTWTWBLOKP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.4, ALogP 4.17, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): CCn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: ADZYJHMZOKZOSJ-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.44, ALogP 3.76, HBA 8, HBD 0, PSA 100.15, QED 0.23
Compound (SMILES): CCOC(=O)COc1cc(C)nc2nc(-c3ccc(Cl)cc3)cn12
InChIKey: MCHZCWQKCFZLKP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.79, ALogP 3.3, HBA 6, HBD 0, PSA 65.72, QED 0.66
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN(C)C(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)c1
InChIKey: SIRGGXUYWCTVEA-DEOSSOPVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.61, ALogP 4.45, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(S)=Nc2cccc(C)c2)cc1OC
InChIKey: DBGRUYGTATVMIO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.56, ALogP 5.33, HBA 4, HBD 2, PSA 71.36, QED 0.28
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccccc4)on3)n2)cc1
InChIKey: SHTZGSLWYNSLDZ-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 358.4, ALogP 4.15, HBA 5, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CC1Cc2nc(SCC(=O)Nc3nc4ccccc4s3)n(C)c(=O)c2S1
InChIKey: KBBRRKHUUMDJSM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.54, ALogP 3.16, HBA 8, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: CNQIDDIVVVOOHV-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.5, ALogP 4.85, HBA 5, HBD 0, PSA 42.85, QED 0.38
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)[C@H](c2c(F)cccc2F)[C@H]2CC3(CC=C12)OCCO3
InChIKey: DLJYRDMGGUMXOM-UGSOOPFHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.38, ALogP 2.91, HBA 6, HBD 1, PSA 115.85, QED 0.78
Compound (SMILES): O=C(/C=C\c1ccccc1OC(=O)c1ccccc1F)c1cc2ccccc2o1
InChIKey: XVOVQMXJRXWHJZ-YPKPFQOOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.38, ALogP 5.69, HBA 4, HBD 0, PSA 56.51, QED 0.19
Compound (SMILES): COc1ccccc1CNC(=O)Cn1cc2c(n1)CCCC2
InChIKey: UNCGGDWPSVMMCM-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 299.37, ALogP 2.09, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): COc1ccc(CN(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1
InChIKey: MJDAUSZYWQQRBL-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.6, ALogP 4.52, HBA 5, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): CC1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1
InChIKey: RMDSCSYCOGQKCX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.39, ALogP 2.86, HBA 4, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): COC(=O)Cc1c(C)c2c(OCc3nn[nH]n3)cc(C)cc2oc1=O
InChIKey: PPUBQGVLSBQZDL-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 344.33, ALogP 1.22, HBA 8, HBD 1, PSA 120.2, QED 0.54
Compound (SMILES): CCOC(=O)c1oc2c(CN3CCN(CCO)CC3)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1
InChIKey: IRKPCWCTALNLAP-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 537.64, ALogP 3.62, HBA 10, HBD 2, PSA 116.34, QED 0.33
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1OC
InChIKey: SDZVOXBOXQAODS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.59, ALogP 3.6, HBA 9, HBD 2, PSA 134.05, QED 0.44
Compound (SMILES): O=C(O)/C=C/C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: PKUSHMFPTILMCD-DUXPYHPUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.21, ALogP 0.84, HBA 4, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): COc1ccc(C(=O)COC(=O)C(CCSC)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZSJPZXATFUDBDG-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 471.98, ALogP 3.17, HBA 7, HBD 1, PSA 98.77, QED 0.4
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3ccc4ccccc4c3)c2C(N)=O)C1.Cl
InChIKey: KQVIFZIHKJFQEI-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 393.51, ALogP 4.02, HBA 4, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): Cc1[nH]c(-c2ccco2)nc1C(=O)O
InChIKey: XJHBSUDKMMJJSS-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 192.17, ALogP 1.68, HBA 3, HBD 2, PSA 79.12, QED 0.76
Compound (SMILES): CCCc1cc(O)nc(SCc2cc(Cl)ccc2OC(F)F)n1
InChIKey: ONHRFCYUQPVJBD-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 360.81, ALogP 4.68, HBA 5, HBD 1, PSA 55.24, QED 0.57
Compound (SMILES): CCSc1nnc(NC(=O)c2cccs2)s1
InChIKey: IIDDJVFVEVKMJN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.39, ALogP 2.96, HBA 6, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): O=C1CC(Sc2nc[nH]n2)C(=O)N1c1ccccc1
InChIKey: VLSAMKRKIRBAKL-UHFFFAOYSA-N
Target: Glutathione-independent formaldehyde dehydrogenase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P46154
Assay: PUBCHEM_BIOASSAY: Counterscreen for JMJD2E Inhibitors: qHTS Assay for Inhibitors of Formaldehyde Dehydrogenase (FDH). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 274.31, ALogP 1.23, HBA 5, HBD 1, PSA 78.95, QED 0.85
Compound (SMILES): COc1cccc2c1C(=O)c1ccc3ccccc3c1C2=O
InChIKey: XJIHSPHVXWPAEW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.3, ALogP 3.62, HBA 3, HBD 0, PSA 43.37, QED 0.54
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccccn2)no1
InChIKey: HFQAKYAHERVUPT-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 336.18, ALogP 4.58, HBA 5, HBD 0, PSA 61.04, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12
InChIKey: YLIOUPNQGQCOBO-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 389.46, ALogP 3.48, HBA 4, HBD 1, PSA 71.41, QED 0.54
Compound (SMILES): Cc1cc(C=C2C(=O)CCCC2=O)c(C)n1-c1ccccc1
InChIKey: ALHLEMUQTSHVOW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.37, ALogP 3.8, HBA 3, HBD 0, PSA 39.07, QED 0.62
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n21
InChIKey: DCRWPZAGXDKBKY-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 408.48, ALogP 3.7, HBA 7, HBD 1, PSA 78.27, QED 0.66
Compound (SMILES): Cc1ccc(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)N=3)cc1
InChIKey: QXFHLLATYJOLGL-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.4, ALogP 3.56, HBA 5, HBD 1, PSA 79.89, QED 0.69
Compound (SMILES): O=C(Nc1ccon1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: CDDDIKSIXQVQAT-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 315.33, ALogP 4.14, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): O=S(=O)(NNc1ccc(Cl)nn1)c1ccc(F)cc1
InChIKey: SWARIIMEUSDDER-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 302.72, ALogP 1.57, HBA 5, HBD 2, PSA 83.98, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccc[nH]c-3n2)cc1OC
InChIKey: OPKZMXBIGLNFID-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 344.4, ALogP 2.66, HBA 6, HBD 2, PSA 89.13, QED 0.67
Compound (SMILES): COc1ccc(OC)c(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)c1
InChIKey: AVMJNCJSYBFURN-WBVHZDCISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.79, ALogP 2.65, HBA 6, HBD 0, PSA 77.43, QED 0.75
Compound (SMILES): CC(=O)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1
InChIKey: WUWXJNPPDOONHH-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 381.48, ALogP 4.04, HBA 6, HBD 1, PSA 71.95, QED 0.32
Compound (SMILES): CC(C)Sc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIKey: WJBRNAKBQJXEJW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.45, ALogP 2.76, HBA 6, HBD 1, PSA 55.04, QED 0.68
Compound (SMILES): N#CCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: FAGAAFRIKKKLDW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.21, ALogP 4.95, HBA 2, HBD 1, PSA 56.13, QED 0.86
Compound (SMILES): CCCCOc1ccc(-c2c(C#N)c(S)nc(C)c2C(=O)Nc2ccccc2)cc1
InChIKey: NRIWBQWXWMBSOW-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 417.53, ALogP 5.65, HBA 5, HBD 2, PSA 75.01, QED 0.38
Compound (SMILES): CCCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O
InChIKey: OZTUFEIVQLWZFW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.82, ALogP 3.48, HBA 8, HBD 0, PSA 114.71, QED 0.49
Compound (SMILES): O=C(CCC1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)NCc1ccc(F)c(F)c1
InChIKey: GETVXSKGUFBOGE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 33070 nM (pChEMBL 4.480000019073486)
Descriptors: MW 425.48, ALogP 4.39, HBA 2, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): COC(=O)CNc1nc(Cl)nc(NC2CCCCC2)n1
InChIKey: JHADLIRNILXDSJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.76, ALogP 1.85, HBA 7, HBD 2, PSA 89.03, QED 0.8
Compound (SMILES): CCN1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1
InChIKey: UWUDCQQAISVQOP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 357.5, ALogP 3.8, HBA 5, HBD 0, PSA 36.44, QED 0.72
Compound (SMILES): Cc1ccc(-c2noc(CN(C(=O)c3cccs3)C(C)C)n2)cc1
InChIKey: UBNVTEWLFRLMNU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.44, ALogP 4.16, HBA 5, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): Cc1nc2sc(C(c3ccco3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1
InChIKey: LVIBLPBSOHGPIX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.53, ALogP 4.44, HBA 7, HBD 1, PSA 66.8, QED 0.53
Compound (SMILES): Nc1nc2nccc(-c3ccc(Cl)cc3)n2n1
InChIKey: JGAHOXQWNVTLNQ-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 245.67, ALogP 2.03, HBA 5, HBD 1, PSA 69.1, QED 0.71
Compound (SMILES): Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccccc1
InChIKey: NDIPHDMPQHERIW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.4, ALogP 4.07, HBA 4, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): CCCS(=O)(=O)NCCc1cc2ccc(C)cc2nc1O
InChIKey: HMNYMUIQMUDURJ-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 308.4, ALogP 2.12, HBA 4, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): COC(=O)c1cc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)ccc1Cl
InChIKey: GLVDLNJKNKWXKX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 488.95, ALogP 3.97, HBA 6, HBD 1, PSA 102.01, QED 0.48
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/Nn3cnnc3)c3ccccc3C2=O)cc1
InChIKey: GBMMWRTXIFFINJ-LICLKQGHSA-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 345.36, ALogP 2.36, HBA 6, HBD 1, PSA 80.12, QED 0.58
Compound (SMILES): CC(C)Nc1nc(Oc2cccc(Cl)c2Cl)cc(C(F)(F)F)n1
InChIKey: UJEFZKJJQQWHML-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.17, ALogP 5.41, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CCCn1c(CC)nc([N+](=O)[O-])c1Sc1ccc(C)cc1
InChIKey: RZJHHWLTDVBHAV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.4, ALogP 4.22, HBA 5, HBD 0, PSA 60.96, QED 0.59
Compound (SMILES): CCCOc1ccc(N/C=C/C(=O)C(C)(C)C)cc1
InChIKey: QLVOIDJWUIIUIA-ZHACJKMWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.36, ALogP 4.02, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): O=C(CCC1CCCC1)N1CCC(N2CCN(c3ccccc3)CC2)CC1
InChIKey: ADCJCJBRMPHSLA-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 369.55, ALogP 3.77, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): COc1ccc2oc(=O)c(-c3ccccc3C(=O)N3CCOCC3)cc2c1
InChIKey: NNLLAFBCUHUSSA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.39, ALogP 2.94, HBA 5, HBD 0, PSA 68.98, QED 0.67
Compound (SMILES): COc1ccc(NC(S)=NNC(=O)CNc2ccc(Cl)cc2)cc1
InChIKey: FEOHDJKTMGABJG-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 364.86, ALogP 3.19, HBA 4, HBD 4, PSA 74.75, QED 0.27
Compound (SMILES): COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12
InChIKey: PHXUNYFRKSYNRN-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 267.28, ALogP 3.59, HBA 4, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): O=C(CC1NCCc2ccccc21)Nc1ccc(Oc2ccccc2)cc1
InChIKey: PGQAPBDURPHHDJ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.44, ALogP 4.69, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: WYTKCMPFKQNLJJ-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 315.39, ALogP 3.5, HBA 4, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1
InChIKey: OUWOXZMQEOZLKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.42, ALogP 3.42, HBA 7, HBD 2, PSA 123.94, QED 0.54
Compound (SMILES): COc1ccc(OC)c(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1
InChIKey: IDEYSEQIMFVWJK-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 403.49, ALogP 2.84, HBA 7, HBD 1, PSA 119.09, QED 0.82
Compound (SMILES): CCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(F)cc1
InChIKey: BMUKBCWPIBJJKR-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 363.39, ALogP 3.33, HBA 5, HBD 0, PSA 56.89, QED 0.52
Compound (SMILES): Oc1ccc(N=Nc2nccs2)c(O)c1
InChIKey: SHNIKUXMZFPPCS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 221.24, ALogP 2.97, HBA 6, HBD 2, PSA 78.07, QED 0.76
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(CC(=O)Nc1ccccc1)C(=O)N2
InChIKey: QDQLXUHTSKNMPH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.33, ALogP 0.15, HBA 6, HBD 2, PSA 102.2, QED 0.84
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1
InChIKey: CCHZHRZEBFKLOE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.4, ALogP 3.67, HBA 6, HBD 1, PSA 85.09, QED 0.54
Compound (SMILES): N#C/C(=C\Nc1ccc2c[nH]nc2c1)c1nc(-c2ccccc2)cs1
InChIKey: LYUYEVBJISQBJB-XNTDXEJSSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 343.42, ALogP 4.66, HBA 5, HBD 2, PSA 77.39, QED 0.53
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1O
InChIKey: FESYXZABNCGZDN-WJDWOHSUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.49, ALogP 3.82, HBA 6, HBD 2, PSA 87.07, QED 0.55