lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2NC(C)=O)c(OC)c1
InChIKey: BFRUOADEFXFZHQ-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 341.37, ALogP 2.32, HBA 5, HBD 2, PSA 79.9, QED 0.89
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIKey: SOAFFYNTNJRBTG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): COC(=O)CCCNC(=O)CN1CC(c2ccccc2)CC1=O
InChIKey: BXLXATJMANDMFG-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.37, ALogP 1.07, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: BERIQWPSVUXCII-FPLPWBNLSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 420.3, ALogP 3.9, HBA 4, HBD 2, PSA 72.88, QED 0.72
Compound (SMILES): Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3ccccc3O)C2)cc1
InChIKey: DZQVVFKRTCZLEB-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.48, ALogP 4.24, HBA 4, HBD 1, PSA 69.97, QED 0.72
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1
InChIKey: XGJIVKUHZNYSAY-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 371.41, ALogP 3.58, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): COc1ccc(NCC(=O)N2CCCC2)cc1Cl
InChIKey: CURCHGHQCXYCET-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.74, ALogP 2.38, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1ccc(N2C(=N)SCC2=O)cc1Cl
InChIKey: VXFJKBRXLQQCIL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.72, ALogP 2.66, HBA 3, HBD 1, PSA 44.16, QED 0.82
Compound (SMILES): Cc1cc2cc(C)c(NCCNC(=O)c3cccc(F)c3)nc2cc1C
InChIKey: DZVKSBHFEHSULL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 = 3391 nM (pChEMBL 5.46999979019165)
Descriptors: MW 351.43, ALogP 4.14, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1ccc2c(c1)OCCO2
InChIKey: UFYTUZXRABEHLR-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 418.46, ALogP 2.89, HBA 9, HBD 2, PSA 115.58, QED 0.46
Compound (SMILES): O=C(COC(=O)C1CCCCC1C(=O)N1CCc2ccccc21)NCc1ccco1
InChIKey: HHTLXNWTEWKWRD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.47, ALogP 2.83, HBA 5, HBD 1, PSA 88.85, QED 0.74
Compound (SMILES): NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl
InChIKey: DAHNUFRKZBERQS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.7, ALogP 2.34, HBA 4, HBD 1, PSA 69.39, QED 0.88
Compound (SMILES): CC(C(=O)NCCC1=CCCCC1)N1C(=O)c2ccccc2C1=O
InChIKey: GFCZFUKLFGZZKP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.4, ALogP 2.68, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): Cc1cccc(Cn2nc(C)cc2NC(=O)c2cccc(F)c2)c1
InChIKey: LEWBNIYXMYFPJY-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 323.37, ALogP 3.94, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)nc2N)cc1
InChIKey: HBFGVPMFUSEZCN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.41, ALogP 2.99, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): CC(=O)Nc1nonc1-n1nnc(C(=O)NCc2ccccc2)c1C
InChIKey: PQCIEBHBWLVGCO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.33, ALogP 0.85, HBA 8, HBD 2, PSA 127.83, QED 0.7
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIKey: INXWVCJVINUPKX-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 428.47, ALogP 1.11, HBA 8, HBD 1, PSA 110.08, QED 0.62
Compound (SMILES): Cc1ccccc1/N=C1\N=C(N)c2ccccc21
InChIKey: PSXFQOQXPFZDKL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.29, ALogP 2.79, HBA 2, HBD 1, PSA 50.74, QED 0.81
Compound (SMILES): C=CCn1c(O)c(N=NC(=S)Nc2ccc(C)cc2)c2ccccc21
InChIKey: SWDIIAHMGVHOKQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.45, ALogP 5.32, HBA 4, HBD 2, PSA 61.91, QED 0.38
Compound (SMILES): Nc1nc(SCc2ccc(Cl)cc2)nc(O)c1-c1ccccc1
InChIKey: FJCCDOUUFJCAIZ-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 343.84, ALogP 4.38, HBA 5, HBD 2, PSA 72.03, QED 0.54
Compound (SMILES): C=CCN(CC=C)C(=O)C(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIKey: KCNIUTNPOLYBGF-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.41, ALogP 3.39, HBA 5, HBD 0, PSA 85.45, QED 0.24
Compound (SMILES): COc1ccccc1OCC(=O)Nc1nnc(-c2ccco2)s1
InChIKey: RHNAYJYSWBWPNO-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 331.35, ALogP 2.82, HBA 7, HBD 1, PSA 86.48, QED 0.75
Compound (SMILES): CCCCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)N(Cc2ccco2)C1=O
InChIKey: VHCYRQJLPWZHBI-RGEXLXHISA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.46, ALogP 3.52, HBA 5, HBD 0, PSA 74.07, QED 0.53
Compound (SMILES): O=S(=O)(c1cccc(-c2nnc(SCc3ccc(Cl)cc3)o2)c1)N1CCCCC1
InChIKey: MIOXIBMYFKDWGM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.99, ALogP 4.86, HBA 6, HBD 0, PSA 76.3, QED 0.5
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCCCC3)CC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: NWTYSVPSDMJIPS-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 408.5, ALogP 3.81, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(CC(C)O)n2-c2ccccc2)cc1
InChIKey: ATTVNSZHPCHADY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 425.51, ALogP 2.88, HBA 7, HBD 3, PSA 109.14, QED 0.48
Compound (SMILES): COc1cc(OC)c(OC)cc1CNc1cc(C)ccc1OC
InChIKey: YCPIUHSPCGFCQJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.39, ALogP 3.64, HBA 5, HBD 1, PSA 48.95, QED 0.84
Compound (SMILES): CCN(C1CCCCC1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O
InChIKey: AKWQOYCJFYESAA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.42, ALogP 0.43, HBA 6, HBD 0, PSA 81.38, QED 0.8
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OS(=O)(=O)c1ccccc1
InChIKey: PFOZEPVEGHHPNC-QBILMKHKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 520.57, ALogP 2.08, HBA 10, HBD 1, PSA 155.62, QED 0.35
Compound (SMILES): Cl.Clc1ccc(CN2C3=NCCN3c3ccccc32)cc1
InChIKey: FYBFCJBZNSQKHB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.76, ALogP 3.54, HBA 3, HBD 0, PSA 18.84, QED 0.84
Compound (SMILES): CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)cc2NC1=O
InChIKey: PSTXFBNDALDHAQ-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 459.59, ALogP 2.84, HBA 5, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): NC(S)=Nc1nc2ccccc2nc1O
InChIKey: NNOFIACZQVZCCT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 220.26, ALogP 1.21, HBA 4, HBD 3, PSA 84.39, QED 0.38
Compound (SMILES): CC(CNC(=O)c1ccc(C(C)(C)C)cc1)CN(C)C.Cl
InChIKey: PVENWEBOXPBFKC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 276.42, ALogP 2.91, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: LZDWORRQIIONQK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.88, ALogP 2.92, HBA 5, HBD 0, PSA 76.82, QED 0.75
Compound (SMILES): Cc1cc2n(n1)C(c1sccc1C)Nc1c(C)cccc1-2
InChIKey: LBESTFAWACPCKJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.41, ALogP 4.51, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): N=C(Cc1cccs1)NOC(=O)COc1ccc(Br)cc1
InChIKey: WHGNKACDSDZLNU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.24, ALogP 3.16, HBA 5, HBD 2, PSA 71.41, QED 0.48
Compound (SMILES): COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(S)=Nc3ccc(C)c(C)c3)oc12
InChIKey: URNDTOPOTNRMJG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.66, ALogP 5.76, HBA 5, HBD 1, PSA 50.44, QED 0.25
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: OQOORCVHDDPVJD-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 432.5, ALogP 2.52, HBA 6, HBD 1, PSA 102.01, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccccc2)N2CCN(c3ncccn3)CC2)cc1
InChIKey: BDPAGHWJLYCUKV-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 490.59, ALogP 2.11, HBA 10, HBD 0, PSA 110, QED 0.38
Compound (SMILES): O=C(O)c1ccccc1N=C(S)NC(NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl
InChIKey: LHCKTMKYCCLGFF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.74, ALogP 3.93, HBA 5, HBD 4, PSA 133.93, QED 0.09
Compound (SMILES): O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)N1CCN(c2ccccc2)CC1
InChIKey: GINIEOJDYMWIPG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.52, ALogP 2.72, HBA 5, HBD 1, PSA 82.08, QED 0.82
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Oc2ccccc2)cc1
InChIKey: PJINLHCKMKAITK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.32, ALogP 4.13, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): Cn1c(N)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(=O)n(C)c1=O
InChIKey: OXIJCRPUIHNUFY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 393.47, ALogP -0.83, HBA 8, HBD 1, PSA 110.64, QED 0.73
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(N(C)C)n1
InChIKey: LUXBKGYGNSKJIC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.39, ALogP 2.6, HBA 4, HBD 0, PSA 50.27, QED 0.87
Compound (SMILES): O=C(O)C1CC(=O)N(c2ccc(OCc3ccc(Br)cc3)cc2)C1
InChIKey: QIVLQMZWKQYAES-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.23, ALogP 3.47, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccc(F)cc3)C(=O)c3ccco3)cc2c1
InChIKey: VZIVCQRTNDETDU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.44, ALogP 4.91, HBA 5, HBD 1, PSA 75.8, QED 0.46
Compound (SMILES): Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)NC1CCCCC1
InChIKey: JOOYEFBAAGAUEB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.95, ALogP 3.19, HBA 6, HBD 2, PSA 88.91, QED 0.67
Compound (SMILES): O=C(CSc1ccc2ccccc2n1)c1ccc2c(c1)OCO2
InChIKey: RENRJWATKGLJOL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 323.37, ALogP 3.94, HBA 5, HBD 0, PSA 48.42, QED 0.54
Compound (SMILES): COC(=O)c1cccc(N)c1CN1CCC(Cc2ccccc2)CC1
InChIKey: YWPACUKJYKRIDX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.45, ALogP 3.51, HBA 4, HBD 1, PSA 55.56, QED 0.67
Compound (SMILES): Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1cccc(COc2ccccc2Cl)c1
InChIKey: MUXKOHPMHXDQGE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 535.9, ALogP 6.73, HBA 4, HBD 1, PSA 56.15, QED 0.16
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(S)=Nc3ccc(OC)cc3)CC2)cc1
InChIKey: HCIPGQANNYDLJS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.52, ALogP 2.18, HBA 6, HBD 2, PSA 100.54, QED 0.24
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccc(OC)cc2)c1N
InChIKey: ZDHSODVAAWIGSA-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 310.4, ALogP 3.04, HBA 7, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)N1
InChIKey: XEZGXZOPDHWWAF-YRNVUSSQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.76, ALogP 3.26, HBA 4, HBD 2, PSA 71.34, QED 0.67
Compound (SMILES): CCC(=O)Nc1cc(C)c(NC(=O)c2ccccc2OC)cn1
InChIKey: ODFZQDINVLSBSG-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 313.36, ALogP 3, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccccc1Cl
InChIKey: PMUMZPVBMDHUTQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.76, ALogP 3.34, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(F)cc2)no1
InChIKey: KSMZXWXFGSKSHX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.39, ALogP 3.97, HBA 6, HBD 1, PSA 83.64, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc3ccccc3n2)cc1
InChIKey: NKTAAIZODJZQSN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.43, ALogP 2.19, HBA 5, HBD 3, PSA 92.35, QED 0.48
Compound (SMILES): Cc1noc(C)c1COC(=O)CCCc1nc2ccccc2s1
InChIKey: CKRZVACRCCSEPQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.41, ALogP 3.97, HBA 6, HBD 0, PSA 65.22, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC
InChIKey: GZMHNGUVSRFJAG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 464.54, ALogP 1.46, HBA 7, HBD 1, PSA 103.4, QED 0.57
Compound (SMILES): O=C(Cc1cccs1)N(CC1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: HFEDOTNVOVTPQR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.63, ALogP 4.45, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3OC)C2)cc1OC
InChIKey: AUQSTOXOSHRUFZ-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 422.51, ALogP 4.77, HBA 6, HBD 0, PSA 60.36, QED 0.57
Compound (SMILES): O=c1nc2n(c(O)c1C(c1ccc(Br)cc1)c1c(O)nc3n(c1=O)CCS3)CCS2
InChIKey: NZPYQGKTXWDDFW-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 507.39, ALogP 2.37, HBA 10, HBD 2, PSA 110.24, QED 0.52
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1cc(C)nn1-c1ccccc1)OCO2
InChIKey: XXYVOHVTBJHXFJ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 363.37, ALogP 3.36, HBA 6, HBD 1, PSA 82.45, QED 0.72
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCC(=O)O
InChIKey: SOFFAYFOYGHQBD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.35, ALogP 2.07, HBA 5, HBD 1, PSA 68.01, QED 0.82
Compound (SMILES): CCCCCCOC(=O)c1ccccc1NC(=O)/C=C/C(=O)O
InChIKey: JMEULZSEFYXSMX-ZHACJKMWSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 319.36, ALogP 3, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1cccc(OC)c1
InChIKey: ACQAHSHAARKOJZ-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 367.4, ALogP 3.17, HBA 6, HBD 0, PSA 77.69, QED 0.61
Compound (SMILES): Cc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)s1
InChIKey: WZNWRZQLPLCMCH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.44, ALogP 3.57, HBA 6, HBD 0, PSA 47.78, QED 0.63
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)OC1CCCCC1
InChIKey: YDQINHLNHRSBNQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 278.31, ALogP 3.78, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): Cc1cc(Oc2ccc3ccccc3c2)nc(SCC(=O)c2ccccc2)n1
InChIKey: KDDXEPFKCPQIAW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.48, ALogP 5.71, HBA 5, HBD 0, PSA 52.08, QED 0.24
Compound (SMILES): Cc1nnc(NC(=O)c2ccc3ccccc3c2)s1
InChIKey: QCNQQFPASXEEIG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 269.33, ALogP 3.25, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2sc(NS(=O)(=O)c3ccccc3)nc2C)cc1
InChIKey: NJQDOHQPUQJOGJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.51, ALogP 4.1, HBA 6, HBD 3, PSA 117.26, QED 0.51
Compound (SMILES): CCC(=O)NCCc1cc2cc(C)c(C)cc2nc1O
InChIKey: WHYRMPKHBMWNJQ-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 272.35, ALogP 2.63, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)nc2O)cc1
InChIKey: VWFGVIBVJSNKME-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 467.51, ALogP 2.96, HBA 9, HBD 4, PSA 156.53, QED 0.22
Compound (SMILES): CS(=O)(=O)NCCOc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1
InChIKey: BTYLDBWUCDIMCH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.51, ALogP 0.97, HBA 6, HBD 2, PSA 110.8, QED 0.53
Compound (SMILES): Cc1cc(-n2c(SCC(=O)NCc3cccs3)nc3nnc(C)c-3c2N)ccc1Cl
InChIKey: RDMNIPUPZDTUNZ-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 459, ALogP 4.09, HBA 8, HBD 2, PSA 98.72, QED 0.33
Compound (SMILES): CCCc1cc(C(=O)NCCc2ccccc2)no1
InChIKey: PWMNRTLJYVFXIX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 258.32, ALogP 2.6, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): CCC(C)n1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: PDYGKSNWAOFRLV-BUHFOSPRSA-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 276.38, ALogP 5.18, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1ccccn1)c1ccccc1
InChIKey: CLQIMBYFGRAYBR-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 422.86, ALogP 6.23, HBA 3, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): O=C(COc1ccc(Cl)cc1)OCC(=O)N1CCCCCC1
InChIKey: QPHAQOBPWSWNSW-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 325.79, ALogP 2.66, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): COc1ccc(OCCCC(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: ANRQEJCUVUFCLU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.45, ALogP 4.01, HBA 6, HBD 1, PSA 73.34, QED 0.61
Compound (SMILES): COc1cccc(OC)c1OC(=O)/C=C/c1ccc(C)o1
InChIKey: TYBAKMKHFFBLGK-MDZDMXLPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.3, ALogP 3.22, HBA 5, HBD 0, PSA 57.9, QED 0.48
Compound (SMILES): CCN(C(=S)NC(=O)C1CC1)c1ccccc1
InChIKey: ARGJNWXUBJTAQO-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 248.35, ALogP 2.32, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): COc1ccccc1Cn1nnnc1S
InChIKey: WNQZTOHANKBBNM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 222.27, ALogP 1.02, HBA 6, HBD 1, PSA 52.83, QED 0.79
Compound (SMILES): CCCC(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIKey: PDPVGDTWQNZKME-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.63, ALogP 4.69, HBA 8, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C(C)=O)c1
InChIKey: FWLLGMCFEGSMAH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.49, ALogP 0.2, HBA 6, HBD 1, PSA 117.69, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NC(C)C(=O)O
InChIKey: DDLWYJYOMDGBEN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 417.89, ALogP 2.23, HBA 5, HBD 2, PSA 117.61, QED 0.74
Compound (SMILES): O=C(O)CNc1ncccc1[N+](=O)[O-]
InChIKey: WKQYCYIBTQRMTP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 197.15, ALogP 0.49, HBA 5, HBD 2, PSA 105.36, QED 0.54
Compound (SMILES): COc1ccc(Nc2nnc(SCC(=O)Nc3cc(C)on3)s2)cc1
InChIKey: XXMCRDYIRSRNEY-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.45, ALogP 3.32, HBA 9, HBD 2, PSA 102.17, QED 0.6
Compound (SMILES): N#CC(C#N)=C(N)CSc1cccc[n+]1[O-]
InChIKey: KHNRLORHNBTWFU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.27, ALogP 0.67, HBA 5, HBD 1, PSA 100.54, QED 0.36
Compound (SMILES): COc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC
InChIKey: BLFNRIXYRKQHJE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.45, ALogP 4.14, HBA 6, HBD 2, PSA 100.82, QED 0.48
Compound (SMILES): COc1ccccc1/C=C(\NC(=O)c1ccc(OC)c(OC)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: JKMCRTSXMHDUDE-MOSHPQCFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 477.47, ALogP 4.03, HBA 7, HBD 2, PSA 129.03, QED 0.27
Compound (SMILES): CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: CXXOVAXSESJDED-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 295.35, ALogP 2.24, HBA 7, HBD 1, PSA 73.34, QED 0.69
Compound (SMILES): CSc1nc(C)nc(C2CC2)c1C#N
InChIKey: USLOWSFAYMJGHD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 205.29, ALogP 2.26, HBA 4, HBD 0, PSA 49.57, QED 0.55