lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)Cn2nnc(-c3cccs3)n2)cc1
InChIKey: KRLRKAASZIBLQG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 440.53, ALogP 2.04, HBA 8, HBD 1, PSA 102.24, QED 0.58
Compound (SMILES): Cc1ccnc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c1
InChIKey: FVVUNLVOBZRUOJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.46, ALogP 2.4, HBA 5, HBD 0, PSA 58.44, QED 0.46
Compound (SMILES): CCOc1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O
InChIKey: BSQQGOPETAIRLH-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 362.45, ALogP 2.49, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=c1nc2sc3ccccc3n2c(=O)n1-c1ccc(Cl)cc1
InChIKey: VSCAHUFEOQIMGP-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 329.77, ALogP 2.71, HBA 6, HBD 0, PSA 56.37, QED 0.54
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C(=O)OCC)c1C
InChIKey: IJCKQYGAOPQCEG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 489.58, ALogP 4.11, HBA 10, HBD 1, PSA 120.62, QED 0.33
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2nc3ccc(F)cc3s2)n(C)c1=O
InChIKey: DSFHTYQNOOHOHF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 388.38, ALogP 0.82, HBA 9, HBD 1, PSA 103.81, QED 0.56
Compound (SMILES): Brc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1.Cl
InChIKey: IUZAYJDFHJDYKG-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 343.22, ALogP 4.39, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): CCCCn1c(S)nnc1-c1csc2ccccc12
InChIKey: LGJBLDKSZRZVQD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.43, ALogP 4.25, HBA 5, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): Cc1cc(O)nc(NN=C2C3CC4CC(C3)CC2C4)n1
InChIKey: XTDQQQFNZOWKGE-JXAWBTAJSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 272.35, ALogP 2.71, HBA 5, HBD 2, PSA 70.4, QED 0.81
Compound (SMILES): CC(C(=O)Nc1cccnc1)N1C(=O)c2ccccc2C1=O
InChIKey: ABLMDGYZBTUBKI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.3, ALogP 1.7, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): CCc1ccc2oc(=O)cc(CN3CCN(CCO)CC3)c2c1
InChIKey: PSEBLDPPAVHMEZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.4, ALogP 1.47, HBA 5, HBD 1, PSA 56.92, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(C(=O)C3CC3)cc2)cc1
InChIKey: CASXYKFSVICGKG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 252.31, ALogP 3.95, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)Cc1ccccc1F.O=C(O)C(=O)O
InChIKey: PMDNOTINRWYVHZ-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 229.3, ALogP 3.46, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)c1
InChIKey: ZXOWYCCNZVWSHB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 363.44, ALogP 4.11, HBA 4, HBD 1, PSA 63.47, QED 0.59
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)ccc1=O)NCc1ccc2c(c1)OCO2
InChIKey: KMBXBTKPUNFFIS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.37, ALogP 1.96, HBA 6, HBD 1, PSA 82.45, QED 0.75
Compound (SMILES): O=C(NN=Cc1sc(=O)[n-]c1-[n+]1ccc(-c2ccncc2)cc1)c1ccccc1O
InChIKey: ZNJOQZKBNQBJLS-UHFFFAOYSA-O
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.45, ALogP 1.87, HBA 6, HBD 2, PSA 109.63, QED 0.29
Compound (SMILES): Cc1cccc(OCCNC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1
InChIKey: AOJRLYOUAGXQNN-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 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 460.41, ALogP 5.52, HBA 5, HBD 1, PSA 90.7, QED 0.27
Compound (SMILES): Cc1nn(C(=O)c2cccs2)c(C)c1CN1C(=O)c2ccccc2C1=O
InChIKey: DWWQWDCINYNCAO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.41, ALogP 3.05, HBA 6, HBD 0, PSA 72.27, QED 0.67
Compound (SMILES): FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)nc2n1
InChIKey: LLHXSMONYOQRLC-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 460.81, ALogP 5.65, HBA 4, HBD 0, PSA 32.26, QED 0.46
Compound (SMILES): CC(C)NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIKey: KWCOAHYOUHLNBF-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 264.31, ALogP 2.95, HBA 4, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2oc3ccccc3c2C)cc1
InChIKey: NHHMFXVKQNSUFY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.36, ALogP 4.34, HBA 3, HBD 2, PSA 71.34, QED 0.75
Compound (SMILES): Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccc2c(c1)OCO2
InChIKey: WBMHKXBTSVEAPS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.41, ALogP 1.93, HBA 7, HBD 0, PSA 69.48, QED 0.79
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)CC1
InChIKey: DDRGXHNWSDHPAP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 558.36, ALogP 4.78, HBA 5, HBD 0, PSA 70.81, QED 0.36
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)c(OC)c1
InChIKey: IACJRKQQVFEXRZ-WOJGMQOQSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 408.45, ALogP 3.8, HBA 6, HBD 1, PSA 97.65, QED 0.41
Compound (SMILES): COc1ccccc1NC(=S)N1CC(C)(C)C1=O
InChIKey: LGJAUWFVNZRRPH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.35, ALogP 2.26, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)c1
InChIKey: GTHMKPJXNPBUQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 48080 nM (pChEMBL 4.320000171661377)
Descriptors: MW 353.38, ALogP 2.12, HBA 5, HBD 2, PSA 93.19, QED 0.71
Compound (SMILES): Cc1cc(=O)c2ccccc2n1Cc1ccccc1
InChIKey: CRVXOPAQECOJBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 249.31, ALogP 3.36, HBA 2, HBD 0, PSA 22, QED 0.68
Compound (SMILES): CSc1nc(Oc2ccc(Cl)cc2)c2sccc2n1
InChIKey: XGPQMRNTZNGMQV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.82, ALogP 4.86, HBA 5, HBD 0, PSA 35.01, QED 0.51
Compound (SMILES): Cc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1
InChIKey: VBVGKWLNEXFDDC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.45, ALogP 4.63, HBA 7, HBD 0, PSA 78.36, QED 0.27
Compound (SMILES): COc1ccc(CN(C2CCCCC2C)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC
InChIKey: BIKCOAYAINIYAN-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 510.68, ALogP 3.72, HBA 6, HBD 0, PSA 93.22, QED 0.51
Compound (SMILES): CCOC(=O)C1C(=O)Nc2nc3ccccc3n2C1C(C)C
InChIKey: TZDSMCMOIBRKKW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 301.35, ALogP 2.36, HBA 5, HBD 1, PSA 73.22, QED 0.7
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1
InChIKey: PINQLYGFXYWCRA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.9, ALogP 3.55, HBA 9, HBD 0, PSA 95.81, QED 0.3
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1
InChIKey: LWVUAWHWEMYMOW-QINSGFPZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.44, ALogP 3.21, HBA 4, HBD 0, PSA 35.91, QED 0.79
Compound (SMILES): Cc1cc2n(c1)CCn1c(C)ccc1-2
InChIKey: QLIHBRGJBGRMPH-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 186.26, ALogP 2.59, HBA 2, HBD 0, PSA 9.86, QED 0.6
Compound (SMILES): CCCN(CCC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: FHVWFSSNSXOXNC-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 382.51, ALogP 2.88, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): CC(=O)CCS(=O)(=O)c1ccc(C)c(C)c1
InChIKey: DSOPGKFNVNVBPT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.32, ALogP 2.06, HBA 3, HBD 0, PSA 51.21, QED 0.81
Compound (SMILES): COC(=O)CNC(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: ZTLCHTJPVBVSOU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 308.72, ALogP 2.21, HBA 5, HBD 1, PSA 81.43, QED 0.88
Compound (SMILES): COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1F
InChIKey: SKFKLHNISHMJSW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.3, ALogP 4.12, HBA 3, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(NC(=O)C(C)Oc3ccccc3)ccc2C)c(C)c1
InChIKey: MLPIZABXQXCIMW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.55, ALogP 4.82, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): O=C(CSCc1ccccc1Br)NNC(=S)NCc1ccco1
InChIKey: BHTSRXUFRAESFK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.35, ALogP 2.97, HBA 4, HBD 3, PSA 66.3, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)o1
InChIKey: MSNOLCKQZRSGKA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.41, ALogP 4.53, HBA 8, HBD 0, PSA 104.66, QED 0.4
Compound (SMILES): COCC(=O)c1[nH]c2ccccc2c1C
InChIKey: SQAVRXHTSRPTBG-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 203.24, ALogP 2.31, HBA 2, HBD 1, PSA 42.09, QED 0.78
Compound (SMILES): Nc1nc(Cl)c(C=O)c(N2CCCCC2)n1
InChIKey: NNTQTAQGKYJYSU-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 = 100 nM (pChEMBL 7)
Descriptors: MW 240.69, ALogP 1.51, HBA 5, HBD 1, PSA 72.11, QED 0.63
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1ccc(OCC(O)Cn2nnc3ccccc32)cc1
InChIKey: QJIPYNXWAJDKAR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.45, ALogP 2.33, HBA 7, HBD 1, PSA 97.55, QED 0.49
Compound (SMILES): Cc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: UTWUQWVFKNZWGX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.38, ALogP 1.17, HBA 7, HBD 3, PSA 140.92, QED 0.72
Compound (SMILES): CCc1cc(C)cc(OCCNC(=O)c2cncc(Br)c2)c1
InChIKey: MWDVHWZHTURERL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.26, ALogP 3.52, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): Cc1ccccc1C1C(C#N)=C2NC(=O)c3c(sc4c3CCCCC4)N2C2=C1C(=O)CC(C)(C)C2
InChIKey: UDYTYKJWMGYDSI-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 483.64, ALogP 6.05, HBA 5, HBD 1, PSA 73.2, QED 0.5
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1ccc(OCC(=O)Nc2ccc(C)cc2C)c(OC)c1
InChIKey: CUTUECHMSUWIPQ-WQRHYEAKSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 408.45, ALogP 3.8, HBA 6, HBD 1, PSA 97.65, QED 0.41
Compound (SMILES): CCCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1)CC(C)(C)OC3
InChIKey: YAKIUGZFQXVHDD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.55, ALogP 4.33, HBA 8, HBD 1, PSA 116.36, QED 0.31
Compound (SMILES): Cc1sc2nc(C3CC3)nc(NCCNS(=O)(=O)c3ccccc3)c2c1C
InChIKey: ODZPMKDOCHMVKF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.55, ALogP 3.58, HBA 6, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)sc(C)c1C
InChIKey: STAYIHPHUMKIAA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.6, ALogP 4.57, HBA 10, HBD 1, PSA 112.14, QED 0.26
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIKey: LYCSQYGDKXPKPY-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 487.56, ALogP 3.15, HBA 7, HBD 4, PSA 151.51, QED 0.44
Compound (SMILES): COc1cc(Sc2ccc(C)cc2)c(OC)cc1N.Cl
InChIKey: PNHMLWOAHKYTNQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.37, ALogP 3.75, HBA 4, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CCc1c(C)nc(SCC(=O)c2cccs2)c(C#N)c1C
InChIKey: CGPWPWUTUZQROJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.45, ALogP 4.17, HBA 5, HBD 0, PSA 53.75, QED 0.61
Compound (SMILES): O=C(O)CC(=O)Nc1ccccc1C(=O)O
InChIKey: ZDSSCYCDBASEJQ-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 223.18, ALogP 0.8, HBA 3, HBD 3, PSA 103.7, QED 0.65
Compound (SMILES): CC1CCCCC12NC(=O)N(CC(=O)NCCc1ccccn1)C2=O
InChIKey: NDNKFJJPGJIJHH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.42, ALogP 1.24, HBA 4, HBD 2, PSA 91.4, QED 0.79
Compound (SMILES): CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)cc1
InChIKey: NTNFVQUAJMSDFP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.29, ALogP 2.62, HBA 6, HBD 1, PSA 89.9, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc2ccccc12
InChIKey: HXIKAEAULDUNBD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.31, ALogP 4.48, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): Nc1ccnc(C(F)(F)F)c1C(=O)c1ccccc1
InChIKey: KJDWEDCXDHPTEP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.22, ALogP 2.91, HBA 3, HBD 1, PSA 55.98, QED 0.85
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)nc(O)nc2O)CC1
InChIKey: KXQMKHZXFUPISW-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 398.87, ALogP 1.67, HBA 7, HBD 2, PSA 106.86, QED 0.81
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NC3CCCCC3C)cc2CC1C
InChIKey: FAFRFOZWTTWTOX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.56, ALogP 2.3, HBA 4, HBD 1, PSA 86.79, QED 0.79
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: BXJBGRPTICYMQE-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 359.86, ALogP 3.11, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1
InChIKey: HASSABRWXYDSEZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.16, ALogP 5.03, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIKey: DIALWNIRPSEJKK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 499.55, ALogP 3.43, HBA 7, HBD 1, PSA 128.08, QED 0.33
Compound (SMILES): N#Cc1c2ncn(CC(=O)c3ccc(Br)cc3)c(=O)c2c2n1CCC2
InChIKey: PDZZVJDYPLUTHA-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 13095 nM (pChEMBL 4.880000114440918)
Descriptors: MW 397.23, ALogP 2.66, HBA 6, HBD 0, PSA 80.68, QED 0.64
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1ccccc1Oc1ccccc1
InChIKey: COFSDZIGKXLHKR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.51, ALogP 4.6, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): O=C1NC2(CCCC2)C(=O)N1Cc1cc(=O)n2ccsc2n1
InChIKey: IRJFSZLVBQXXRX-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 318.36, ALogP 1.12, HBA 6, HBD 1, PSA 83.78, QED 0.84
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1N=C(S)NC1CCCC1
InChIKey: KYBMQGGUUSCPKN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.37, ALogP 3.35, HBA 3, HBD 2, PSA 67.53, QED 0.29
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccccc2N2CCOCC2)s1
InChIKey: ALESYBZBLIOROR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.47, ALogP 2.41, HBA 7, HBD 1, PSA 67.35, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)CC2SC(NCCc3ccccc3)=NC2=O)cc1
InChIKey: IEPXMDMUXQOWOE-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 411.53, ALogP 2.57, HBA 5, HBD 2, PSA 79.79, QED 0.66
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)c1
InChIKey: NJTAGSUKUUIVFT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.52, ALogP 2.82, HBA 4, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): c1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1
InChIKey: XLCADHFWQMINBW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.33, ALogP 3.53, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCCCC1
InChIKey: NYKAEXUQCRMOFL-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 329.4, ALogP 2.77, HBA 4, HBD 2, PSA 74.43, QED 0.85
Compound (SMILES): O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)Nc1ccc(F)c(F)c1
InChIKey: VEIPFOXKDZCTSO-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 510.56, ALogP 2.63, HBA 7, HBD 3, PSA 109, QED 0.48
Compound (SMILES): Nc1nc2c(-c3ccc(Br)cc3)nnn2c2ccccc12
InChIKey: VJSJQHOXJLXWRP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.18, ALogP 3.29, HBA 5, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): CC(C)(C)[C@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@@H](OCc2ccc(CO)cc2)C1
InChIKey: JTUAEFMENMPEQU-YADARESESA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  3776 nM (pChEMBL 5.422999858856201)
Descriptors: MW 449.55, ALogP 4.18, HBA 5, HBD 3, PSA 96.47, QED 0.5
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2nn1C
InChIKey: VRWVKFSWFHWUIV-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 445.36, ALogP 4.94, HBA 4, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): COc1ccc(Nc2nc3ccccc3c(=O)s2)c(OC)c1
InChIKey: CWBSGESTNWSNGW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.37, ALogP 3.42, HBA 6, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): COc1ccc(COc2ccsc2C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: FLACUGYFGVWKDN-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 373.86, ALogP 5.24, HBA 4, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CCl)c(C)c1
InChIKey: MZTGUDQVUJJYCK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 197.66, ALogP 2.48, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CC1C(=O)N(Cc2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: CTPWRAXATNYHQB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.43, ALogP 4.27, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COc2ccc(C#N)cc2)cc1S(=O)(=O)Nc1ccc(OC)cc1
InChIKey: GBBQNTIVUIGNJS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 508.6, ALogP 4.23, HBA 7, HBD 2, PSA 120.76, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(s2)C[S+]([O-])C3)cc1
InChIKey: NHMMSFCNBXDWOC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 321.42, ALogP 2.45, HBA 4, HBD 1, PSA 61.39, QED 0.88
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: WDPKHTAHXLXHJH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 446.58, ALogP 0.75, HBA 6, HBD 2, PSA 101.64, QED 0.65
Compound (SMILES): COc1ccc(C2CC3(CC(C)(C)NC(=O)N3)Oc3cc(O)ccc32)cc1
InChIKey: BPQMVKAXYDRJRR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.43, ALogP 3.49, HBA 4, HBD 3, PSA 79.82, QED 0.76
Compound (SMILES): COc1ccc(-c2noc(CN3CCOCC3)n2)cc1OC
InChIKey: PFDNTFRMGJOCOX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.33, ALogP 1.59, HBA 7, HBD 0, PSA 69.85, QED 0.83
Compound (SMILES): NN=C(S)NC1CCCCC1
InChIKey: LVEUHPMMNLURRJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 173.28, ALogP 1.07, HBA 2, HBD 3, PSA 50.41, QED 0.18
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(Br)c2)c1
InChIKey: LGJLHRSQPSZSJI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.19, ALogP 3.39, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc12
InChIKey: XEAPSOKHKJKAKG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.39, ALogP 2.65, HBA 6, HBD 2, PSA 115.07, QED 0.69
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(C)OC(=O)COc2ccc(C#N)cc2)cc1
InChIKey: DLMCYGFXZSHPQA-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 366.37, ALogP 2.71, HBA 6, HBD 1, PSA 105.49, QED 0.6
Compound (SMILES): CCOC(=O)COc1nc(-c2ccco2)cc(-c2ccco2)c1C#N
InChIKey: GKHZPDMBUPZYJE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.32, ALogP 3.42, HBA 7, HBD 0, PSA 98.49, QED 0.63
Compound (SMILES): COc1ccc(CN(C(=O)CN2C(=O)COc3ccccc32)C2CCCC2)c(OC)c1
InChIKey: YCGPBNVIIFJOMH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 424.5, ALogP 3.4, HBA 5, HBD 0, PSA 68.31, QED 0.68
Compound (SMILES): Oc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2sc3c(c12)CCC3
InChIKey: PUKIFXZFGPTWQP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 424.53, ALogP 2.93, HBA 8, HBD 1, PSA 70.95, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)NCCN3CCC(C)CC3)c2)on1
InChIKey: OBWGHKSNDBPETJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.56, ALogP 3.78, HBA 5, HBD 1, PSA 75.44, QED 0.76
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2ccccc2OC)N2CCC(C(N)=O)CC2)cc1
InChIKey: UMSGRGKOKJXRRL-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 436.52, ALogP 2.03, HBA 8, HBD 1, PSA 108.39, QED 0.58