lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(/C=C1\SC(=S)N(c2ccc(C(=O)O)cc2)C1=O)=C\c1ccccc1
InChIKey: RDOICLHGZLWRBO-YMGXUNRSSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 4.74, HBA 4, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(NS(=O)(=O)c3ccccc3)C2=S)cc1OC
InChIKey: YZUABYFVZCMEQE-LFIBNONCSA-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 436.54, ALogP 3.43, HBA 7, HBD 1, PSA 84.94, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(CCC(=O)NCc3ccco3)n2)cc1
InChIKey: KFTDPBMULWTNGW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 353.42, ALogP 3.88, HBA 5, HBD 1, PSA 81.16, QED 0.73
Compound (SMILES): COc1ccc(Cc2nnc(S)n2NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: AFVCTGJFDMMNNN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 424.31, ALogP 4.25, HBA 6, HBD 3, PSA 81.07, QED 0.54
Compound (SMILES): CC(=O)NC1C(=O)N=C(SCC(=O)NCc2ccccc2)NC1=O
InChIKey: KIRUWFGTSPCTNY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 348.38, ALogP -0.45, HBA 5, HBD 3, PSA 116.73, QED 0.62
Compound (SMILES): Cc1cccc2sc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)nc12
InChIKey: OOTLOZUFJCPEKN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.56, ALogP 4.61, HBA 5, HBD 1, PSA 79.37, QED 0.49
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)Oc1ccccc1
InChIKey: UFHWFMXXTMRVLQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.75, ALogP 4.22, HBA 4, HBD 2, PSA 80.42, QED 0.7
Compound (SMILES): c1ccc(N2CCN(Cc3ccsc3)CC2)nc1
InChIKey: JJZAYFRBTJFRPC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92412 nM (pChEMBL 4.033999919891357)
Descriptors: MW 259.38, ALogP 2.47, HBA 4, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): Cc1c(OC(C)C(=O)NCc2cccnc2)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: JNHZCTBTPZVTAH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 15785.1 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.46, ALogP 3.46, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21
InChIKey: AUEWKWSWSOPFQW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5513 nM (pChEMBL 5.260000228881836)
Descriptors: MW 317.39, ALogP 4.59, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): O=C1CNC(=O)/C1=C\N1CCCCC1
InChIKey: ORDYICZPIDQGMK-FPLPWBNLSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 194.23, ALogP 0.06, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): Cc1nn2c(NCCN3CCOCC3)c3c(nc2c1-c1ccccc1)CCCC3
InChIKey: XMQCHSRAEXBLLI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.52, ALogP 3.33, HBA 6, HBD 1, PSA 54.69, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(COc3ccccc3SC)on2)CC1
InChIKey: WDNQZDWUPVCJRP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.5, ALogP 3.33, HBA 7, HBD 1, PSA 93.9, QED 0.69
Compound (SMILES): CC(C)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIKey: NCJVNLHRTXRGDM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.32, ALogP -0.24, HBA 6, HBD 2, PSA 110.26, QED 0.74
Compound (SMILES): Cl.OC(COc1c(F)cc(Br)cc1F)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: HRQUHVFLRNNSIO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.28, ALogP 3.43, HBA 4, HBD 1, PSA 35.94, QED 0.74
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)nnc1-c1ccccc1
InChIKey: MJLILFOYULMGTL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.6, ALogP 3.89, HBA 8, HBD 2, PSA 118.87, QED 0.34
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21
InChIKey: WVIJKEMCEMMVLC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.36, ALogP 3.29, HBA 4, HBD 2, PSA 71.33, QED 0.78
Compound (SMILES): CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21
InChIKey: YTNXBDRGDUEWNI-SILNSSARSA-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 393.45, ALogP 4.29, HBA 4, HBD 0, PSA 55.2, QED 0.49
Compound (SMILES): Cc1ccc(-c2onc3ccc(C4OCCO4)cc23)cc1
InChIKey: KHYTZRINWYIBRO-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 281.31, ALogP 3.85, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): Cc1ccc(OCc2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc1
InChIKey: UXRNKJBJGZCOQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.37, ALogP 3.77, HBA 7, HBD 1, PSA 89.54, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCC1C2=NN(/C(C)=C/C(C)=O)C1c1cccc(F)c1
InChIKey: LCKCLJIDKCZHPN-SDNWHVSQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.45, ALogP 4.65, HBA 4, HBD 0, PSA 41.9, QED 0.73
Compound (SMILES): CN1/C(=C\C(=O)c2cccs2)C(C)(C)c2ccccc21
InChIKey: SYIQCWWBAWXTEM-WJDWOHSUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.4, ALogP 4.24, HBA 3, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): CN(C)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1
InChIKey: VXZAWZFSFJRXBB-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 303.45, ALogP 2.75, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Clc1ccc(C2=NN=C3COc4ccccc4N3C2)cc1
InChIKey: HLQYBTTZCBFSTF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.75, ALogP 3.36, HBA 4, HBD 0, PSA 37.19, QED 0.81
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccco3)cnn2c(C)c1Cc1ccc(F)cc1Cl
InChIKey: VQAXFCNJQLWNQU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.85, ALogP 4.25, HBA 5, HBD 1, PSA 72.43, QED 0.53
Compound (SMILES): Nc1c(C(=O)N2CCCC2)sc2nc3c(cc12)CCCCCC3
InChIKey: WNUSFJKCSANUJV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.47, ALogP 3.77, HBA 4, HBD 1, PSA 59.22, QED 0.87
Compound (SMILES): Cc1ccc(F)cc1NC(=O)c1cccc(N(C)C)c1
InChIKey: PQRVNBAUMPPTHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.32, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCOc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1c(C)noc1C
InChIKey: QSSNYDRTMUGKFD-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 457.55, ALogP 4.14, HBA 6, HBD 1, PSA 101.74, QED 0.55
Compound (SMILES): CC(Nc1ccccc1N1CCCCC1)C(=O)N1CCc2ccccc21
InChIKey: XSRARCIZIZJZDP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.48, ALogP 4.07, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cc1cc(C)nc(N(C#N)CC(=O)N2CCC(C(N)=O)CC2)n1
InChIKey: PWYSHXWZNMUGTR-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.37, ALogP 0.1, HBA 6, HBD 1, PSA 116.21, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3s2)cc1
InChIKey: REYGJKCQBIGJFX-VLGSPTGOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.48, ALogP 5.24, HBA 6, HBD 1, PSA 83.21, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)c2csc(Cc3ccc(Cl)cc3)n2)cc1
InChIKey: LZLJERNWBYCFQV-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 372.88, ALogP 4.33, HBA 4, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1c(CN2CCCCC2)nc2ccccc2c1=O
InChIKey: UUQGXMVRLGPUKQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 404.51, ALogP 3.64, HBA 5, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): COc1ccc2nc(O)c(CN(C)C(=O)c3ccncc3)cc2c1
InChIKey: YUMYPBDOPOHTHJ-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 323.35, ALogP 2.62, HBA 5, HBD 1, PSA 75.55, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: YSMICCQDZMFHHE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.39, ALogP 3.27, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): CCc1c(C)nc(SCC(=O)Nc2cccc(Br)c2)nc1O
InChIKey: NTMLJWBQPIYWNV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.28, ALogP 3.55, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCCO2)c1cc2ccccc2o1
InChIKey: RSSQMAWUVUHHGX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.35, ALogP 3.18, HBA 4, HBD 1, PSA 60.7, QED 0.8
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: AQAGQKVIWNPDQI-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 345.42, ALogP 3.39, HBA 4, HBD 3, PSA 83.37, QED 0.72
Compound (SMILES): O=C(NCC1CCCO1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: GJKIJLYNNLIZAL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.44, ALogP 1.84, HBA 5, HBD 2, PSA 93.19, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1c1ccc(Br)cc1
InChIKey: QOXYKTGEDLAAAB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.29, ALogP 4.69, HBA 4, HBD 0, PSA 55.73, QED 0.67
Compound (SMILES): BrCCOCCOc1ccc2ccccc2c1
InChIKey: IGZPGSUGRAOKGD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.18, ALogP 3.63, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)c1c[nH]c(C(=O)O)c1
InChIKey: BSNVGIOVSZCLQA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 229.24, ALogP 2.14, HBA 2, HBD 2, PSA 70.16, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CC2CCCC2)cc1Cl
InChIKey: GVGDOADEQOTDDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.79, ALogP 3.71, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: KABSKPYXGVJMIN-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.5, ALogP 1.37, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1
InChIKey: AMMMMNLBSKHZDE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 487.65, ALogP 3.19, HBA 5, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Cl)nc1
InChIKey: VXBYDSNIFIKHSG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.83, ALogP 4.66, HBA 5, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): Cc1n[nH]c(C)c1CCCCOc1ccc([N+](=O)[O-])cc1
InChIKey: RISPFKNYFJNVKZ-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 289.34, ALogP 3.34, HBA 4, HBD 1, PSA 81.05, QED 0.48
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2cn3ccccc3n2)s1
InChIKey: BKLPTBXEHVJKSQ-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 321.43, ALogP 2.44, HBA 5, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: CRLJHTVOVQXTPL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.87, ALogP 3.27, HBA 5, HBD 1, PSA 59.39, QED 0.73
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccn(-c3ccccc3)n2)cc1
InChIKey: HRAHPHIQUKWDEK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.31, ALogP 3, HBA 4, HBD 1, PSA 70.71, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3ccccc32)cc1C
InChIKey: MLDSGYHSDRVLMW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.34, ALogP 3.9, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCNC1=N/C(=C\c2ccco2)C(=O)N1c1ccccc1
InChIKey: SCLARAVUGWCGEZ-QINSGFPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.34, ALogP 3.02, HBA 4, HBD 1, PSA 57.84, QED 0.88
Compound (SMILES): O=C(c1cc(C(=O)NCc2ccccc2)c(=O)n(Cc2ccccc2)c1)c1cc(Br)ccc1O
InChIKey: DZZXGOZBESRZKI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 517.38, ALogP 4.53, HBA 5, HBD 2, PSA 88.4, QED 0.35
Compound (SMILES): O=C(NNC(=O)c1cccs1)c1ccco1
InChIKey: KCYCNAKUKAQKKO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 236.25, ALogP 1.42, HBA 4, HBD 2, PSA 71.34, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: GIWKVEVQMPZUBP-OALUTQOASA-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 441.55, ALogP 2.35, HBA 6, HBD 3, PSA 88.69, QED 0.61
Compound (SMILES): Clc1ccc2c(NCc3ccccn3)ncnc2c1
InChIKey: ZBSJOWIROBLROO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 270.72, ALogP 3.29, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): NNC(=O)c1ccc(COc2ccc3ccccc3c2)o1
InChIKey: KAGLMPJIJKYNOE-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.3, ALogP 2.62, HBA 4, HBD 2, PSA 77.49, QED 0.44
Compound (SMILES): CC(C)C(CCNC1CCN(C)CC1)c1ccc(Cl)cc1
InChIKey: VGJCPUJNUJHWDU-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11927 nM (pChEMBL 4.920000076293945)
Descriptors: MW 308.9, ALogP 4.15, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cc1ccccc1OCC(O)Cn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: FETCBGZRWUBUOL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.45, ALogP 1.38, HBA 9, HBD 3, PSA 127.31, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2
InChIKey: QARVKNZCPZTFQD-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 = 3415.98 nM (pChEMBL 5.46999979019165)
Descriptors: MW 375.51, ALogP 5.48, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1Cc1ccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: UUOMSRLCASBMJS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.49, ALogP 2.3, HBA 4, HBD 0, PSA 74.76, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: HXAALNHUNDFNAG-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 281.14, ALogP 4.64, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(Cl)cccc1Cl
InChIKey: HGZDQHBCYMBITF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.1, ALogP 4.64, HBA 6, HBD 2, PSA 119.8, QED 0.46
Compound (SMILES): CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1cccc2cccnc12
InChIKey: LGKSWWNLDXEQHI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 2.31, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C(=S)NC(=O)/C=C/c2ccc(C)cc2)CC1
InChIKey: FPIRLRWJSRFSGZ-CMDGGOBGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.47, ALogP 2.18, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): O=C1NCCn2ccc(=O)cc21
InChIKey: BORDYCDCNXARSZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 164.16, ALogP -0.41, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CC(C#Cc1c([C@@H](C)Oc2ccccc2)nnn1Cc1ccccc1)Oc1ccccc1
InChIKey: FXZFSCKMFVVVIA-FOIFJWKZSA-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 423.52, ALogP 5.29, HBA 5, HBD 0, PSA 49.17, QED 0.38
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Cc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIKey: ASWWIJZCKSFRRK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 500.96, ALogP 3.58, HBA 7, HBD 0, PSA 113.72, QED 0.38
Compound (SMILES): COc1cccc2sc(NNC(=O)C3COc4ccccc4O3)nc12
InChIKey: WMLRMPWNFMVGNE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 357.39, ALogP 2.59, HBA 7, HBD 2, PSA 81.71, QED 0.7
Compound (SMILES): COC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3
InChIKey: FJXQDALEFGWTSH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 292.36, ALogP 2.52, HBA 6, HBD 1, PSA 74.44, QED 0.82
Compound (SMILES): Nc1nc(-c2ccccn2)nc(N)c1Cc1ccc(Cl)cc1Cl
InChIKey: LUGXKWLXOYRDIS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.22, ALogP 3.6, HBA 5, HBD 2, PSA 90.71, QED 0.76
Compound (SMILES): Cc1ccc(CNC(=O)COC(=O)c2ccc(Cl)c(N)c2)cc1
InChIKey: ZWOHYNSZEMAGMA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.79, ALogP 2.7, HBA 4, HBD 2, PSA 81.42, QED 0.65
Compound (SMILES): COCCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC
InChIKey: RMEBRZNMRWUYCG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.55, ALogP 3.42, HBA 9, HBD 2, PSA 99.53, QED 0.38
Compound (SMILES): CCCCNc1ccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIKey: FORFOHRRYXEDIH-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 379.39, ALogP 3.55, HBA 7, HBD 1, PSA 132.45, QED 0.42
Compound (SMILES): Cc1cnc(NC(=O)c2nn(C)cc2[N+](=O)[O-])s1
InChIKey: WTJFGFYUXFBAFA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 20640 nM (pChEMBL 4.679999828338623)
Descriptors: MW 267.27, ALogP 1.35, HBA 7, HBD 1, PSA 102.95, QED 0.67
Compound (SMILES): O=C(O)COc1ccc2c(c1Cl)N=S=N2
InChIKey: JOKMZWMTODEYKE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.66, ALogP 2.53, HBA 4, HBD 1, PSA 71.25, QED 0.9
Compound (SMILES): COc1cc2nc(CN(C)Cc3nc(O)c4ccccc4n3)nc(O)c2cc1OC
InChIKey: JRIRTZJAJBAKTN-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 407.43, ALogP 2.63, HBA 9, HBD 2, PSA 113.72, QED 0.5
Compound (SMILES): CN(CCc1ccccn1)C(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: PUMSRLHTCSLMOQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 442.56, ALogP 3.14, HBA 4, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): CCn1c(=O)cc(OCC(=O)Nc2nc(C)cs2)c2ccccc21
InChIKey: XYCYYBHTBIGVCM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.41, ALogP 2.8, HBA 6, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): CN(Cc1ccon1)Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1
InChIKey: RQEKUALRHCOODG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.42, ALogP 4.36, HBA 4, HBD 1, PSA 57.95, QED 0.56
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CCCOc1ccccc1
InChIKey: POVHTRCWMYFZNG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 330.34, ALogP 3.4, HBA 5, HBD 1, PSA 90.7, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)CC2(Cc3ccccc3)CCOC(C)(C)C2)cc1
InChIKey: BTCKQCDLGKYRNK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 4.84, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2=O)c1cnccn1
InChIKey: IBVHXKJQCNGVCJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.3, ALogP 1.7, HBA 6, HBD 1, PSA 84.84, QED 0.9
Compound (SMILES): O=C(CCCc1cccs1)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: VSGDPFBBEZFQBN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.45, ALogP 4.97, HBA 4, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): Fc1ccc(CSc2nnc(-c3cc4c(s3)-c3ccccc3CC4)o2)cc1
InChIKey: GVPYSZIDXTUNJI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.5, ALogP 6, HBA 5, HBD 0, PSA 38.92, QED 0.4
Compound (SMILES): COc1ccc(Cn2c3ccc(OC)cc3c3nc4ccccc4nc32)cc1
InChIKey: HSNHWHFAPQSSTR-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 369.42, ALogP 4.8, HBA 5, HBD 0, PSA 49.17, QED 0.46
Compound (SMILES): CN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C1CCS(=O)(=O)C1
InChIKey: ATEZSLAFDQKFQN-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 25090 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.52, ALogP 2.34, HBA 7, HBD 0, PSA 98.57, QED 0.53
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(C)cc1
InChIKey: CDZMIRVNZGJNPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.46, ALogP 4.19, HBA 8, HBD 0, PSA 83.04, QED 0.36