lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(NC2CCCN(C(=O)c3ccoc3)C2)cc1
InChIKey: BERZSKNMVUINED-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.41, ALogP 4.12, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): O=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1ccco1
InChIKey: HIWSNFYJIAPVHH-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 308.12, ALogP 4.35, HBA 4, HBD 0, PSA 52.33, QED 0.52
Compound (SMILES): CCn1cc(C(=O)NNC(=O)c2ccc(Cl)cc2)c(=O)c2ccc(C)nc21
InChIKey: DYMNILPVZMQZGI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.82, ALogP 2.45, HBA 5, HBD 2, PSA 93.09, QED 0.68
Compound (SMILES): COc1ccc(OC)c2nc3c(cc12)CCC3
InChIKey: YQASFYJBVKSAKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 229.28, ALogP 2.74, HBA 3, HBD 0, PSA 31.35, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(O)C(Nc2nccs2)(C(F)(F)F)N=C1C
InChIKey: HYPDLVTYLQRSGS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.31, ALogP 2.66, HBA 7, HBD 2, PSA 83.81, QED 0.83
Compound (SMILES): O=C(Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O)Nc1ccccc1
InChIKey: NKUBSNFAYAPOGG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.4, ALogP 3.06, HBA 6, HBD 1, PSA 90.02, QED 0.6
Compound (SMILES): CCOC(=O)C1CCC(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: NVZMOZZIJODJHE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.61, ALogP 4.56, HBA 5, HBD 0, PSA 72.91, QED 0.51
Compound (SMILES): CCc1cccc(C)c1NC(=O)CCCn1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C
InChIKey: GPPLOKCOURTIFU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 442.56, ALogP 5.09, HBA 5, HBD 1, PSA 68.92, QED 0.43
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(C)cn1
InChIKey: GGRHEXSJDYSXBC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.34, ALogP 3.8, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCCn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: NNILYJTZTWGWRW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.6, ALogP 2.56, HBA 9, HBD 1, PSA 94.16, QED 0.53
Compound (SMILES): O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1Cc1cccnc1
InChIKey: CZBDVMAGKIEUSN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.46, ALogP 3.62, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CCn1cc(C(=O)NCc2ccccc2OC)c(=O)c2ccc(C)nc21
InChIKey: JGUVITUCGXIIOU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.41, ALogP 2.66, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)N(Nc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1C
InChIKey: STNYELDWIUTYMA-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 428.54, ALogP 4.77, HBA 6, HBD 2, PSA 91.38, QED 0.73
Compound (SMILES): Nn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccnc1
InChIKey: LZENZUSUPGZTPL-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 = 10 nM (pChEMBL 8)
Descriptors: MW 344.38, ALogP 1.92, HBA 7, HBD 2, PSA 98.72, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Br)cn1)c1cccc2c1-c1ccccc1C2=O
InChIKey: HEOPNYKTUBJTEO-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 379.21, ALogP 4.31, HBA 3, HBD 1, PSA 59.06, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc1OC
InChIKey: XRTJRVAXMUUWLA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.52, ALogP 2.37, HBA 8, HBD 1, PSA 110.72, QED 0.71
Compound (SMILES): O=C(O)c1[nH]nc2c1CCCCC2
InChIKey: NFNLJMOKEMQHAB-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 180.21, ALogP 1.38, HBA 2, HBD 2, PSA 65.98, QED 0.64
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: IOCMDKJWOZEHAM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.4, ALogP 1.77, HBA 3, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12
InChIKey: CVUOPNNMCJKVDV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 417.87, ALogP 4.16, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): COCCCn1c(SCC(=O)OC2CCCCC2)nnc1-c1cccs1
InChIKey: NDGVZFQMWIMEJP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.55, ALogP 4.01, HBA 8, HBD 0, PSA 66.24, QED 0.36
Compound (SMILES): Cc1nn(C)c(Sc2ccccc2N)c1[N+](=O)[O-]
InChIKey: KSEXGLLXXWGLBX-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 264.31, ALogP 2.37, HBA 6, HBD 1, PSA 86.98, QED 0.52
Compound (SMILES): COc1ccc(C2CC(c3ccc(C)o3)=NN2C(C)=O)cc1
InChIKey: NCQACZRYQIHARN-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 298.34, ALogP 3.29, HBA 4, HBD 0, PSA 55.04, QED 0.87
Compound (SMILES): Cc1csc(SCC(=O)Nc2ccccn2)n1
InChIKey: KGAQSNYILYUXDJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.36, ALogP 2.58, HBA 5, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CCCCNC(NCCCC)=C(S(=O)(=O)CC)S(=O)(=O)CC
InChIKey: FNWHIVKHHPRKDH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 354.54, ALogP 1.76, HBA 6, HBD 2, PSA 92.34, QED 0.52
Compound (SMILES): CCOC(=O)c1oc2cccc(OC(C)=O)c2c1C
InChIKey: ZKBQCMZBDIWIFC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.26, ALogP 2.84, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2ccc(OC)c(OC)c2)n1
InChIKey: KENAQBPHRWJFLG-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 403.44, ALogP 4.88, HBA 7, HBD 0, PSA 79.5, QED 0.43
Compound (SMILES): COc1ccc(-c2c(C)c3ccc(O)cc3oc2=O)cc1OC
InChIKey: AQGVQGLSKSEDGI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 1, PSA 68.9, QED 0.75
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)/C=C/c1ccccc1
InChIKey: YVFROUCFDWKCIB-VAWYXSNFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.33, ALogP 2.47, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)cc1OC
InChIKey: BEISIKIYLQACBW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.44, ALogP 3.92, HBA 7, HBD 1, PSA 90.66, QED 0.59
Compound (SMILES): CCOc1ccc(-c2nc(CSc3nnc(N)s3)cs2)cc1
InChIKey: HZAKRBNMGFJLJF-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 350.49, ALogP 3.93, HBA 8, HBD 1, PSA 73.92, QED 0.68
Compound (SMILES): COc1ccccc1CNC(=O)CN(C)Cc1ccc(SC)cc1
InChIKey: DKJCDZLSNIOTLE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 344.48, ALogP 3.17, HBA 4, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CN1CCN(CC(O)COc2ccc(Cl)cc2)CC1.Cl
InChIKey: JVCNJYKXTNWMKM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.79, ALogP 1.33, HBA 4, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): CC(C)CCNC(=O)c1sc2ccc(S(=O)(=O)N3CCCCC3)cc2c1N
InChIKey: KCGSGOZDEPCUQJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.58, ALogP 3.43, HBA 5, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): CN=C(S)Nc1cccc(Cl)c1C
InChIKey: VHYASPXPJBYSEW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 214.72, ALogP 2.98, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)NNC(=O)c2nn(C)cc2Br)c1
InChIKey: BYTQBRVGEIBZDR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.19, ALogP 1.96, HBA 4, HBD 3, PSA 88.05, QED 0.72
Compound (SMILES): CCCCSc1nnc(-c2c[nH]c3ccccc23)n1C
InChIKey: ZIWGBDHHSXSEAX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.4, ALogP 3.86, HBA 4, HBD 1, PSA 46.5, QED 0.57
Compound (SMILES): CC(C)C(=O)NC(N=C(S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIKey: BYTWVXQLUDANSC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.8, ALogP 2.5, HBA 4, HBD 4, PSA 113.65, QED 0.24
Compound (SMILES): CC(C)(C)c1csc(Sc2ccc([N+](=O)[O-])cn2)n1
InChIKey: YQONGZXLMRKZNG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.39, ALogP 3.9, HBA 6, HBD 0, PSA 68.92, QED 0.63
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccs1
InChIKey: YIVCRZDNXMHPCZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.38, ALogP 3.23, HBA 4, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): CC(CNC(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccccc1
InChIKey: HDMUBCURROYORK-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 402.47, ALogP 2.22, HBA 6, HBD 1, PSA 98.38, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(OCCCNC(=O)c2ccc(F)cc2)c1
InChIKey: YLVWPSZQRATVDB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.36, ALogP 2.98, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2
InChIKey: DMFBRLQAGUGLKY-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 353.44, ALogP 3.39, HBA 5, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): Fc1ccc(OCc2nc(-c3cccs3)no2)cc1
InChIKey: IMVRMEQAZRFJHD-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 276.29, ALogP 3.52, HBA 5, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): O=C1NC(=S)N(C2CCCCC2)C(=O)/C1=C/NNC(=O)c1ccccc1O
InChIKey: CMOJFCJULDLNOC-JLHYYAGUSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 388.45, ALogP 1.09, HBA 6, HBD 4, PSA 110.77, QED 0.27
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)CCCCC1
InChIKey: ZMFMIHGPPIYDSN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.54, ALogP 3.16, HBA 5, HBD 3, PSA 120.75, QED 0.54
Compound (SMILES): CC(=O)c1cccc(N(CC(=O)Nc2ccc(F)cc2F)S(C)(=O)=O)c1
InChIKey: UHQVVLGBWPHHGI-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 382.39, ALogP 2.57, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): Oc1cc(Cl)c(Cl)c(Cl)c1Cl
InChIKey: RULKYXXCCZZKDZ-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 231.89, ALogP 4.01, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)C(CNS(=O)(=O)c2ccc(F)c(C)c2)c2cccs2)cc1
InChIKey: DUAHPUCGLUTFOM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.58, ALogP 4, HBA 5, HBD 1, PSA 80.31, QED 0.59
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cnccn1)c1ccc(F)cc1
InChIKey: RAPSJUMZFUHTDD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.32, ALogP 0.56, HBA 5, HBD 3, PSA 96.01, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C)c(C)n2c1NC(=O)C2
InChIKey: XVXITRAKQOVWKD-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.24, ALogP 1.23, HBA 4, HBD 1, PSA 60.33, QED 0.77
Compound (SMILES): Cl.OCCCNCc1ccc(-c2ccccc2)cc1
InChIKey: RFYAYBXEUKXSIZ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 241.33, ALogP 2.83, HBA 2, HBD 2, PSA 32.26, QED 0.76
Compound (SMILES): COC(=O)c1ccc(NC(S)=Nc2ccc3ccccc3c2)cc1
InChIKey: MDFHIXPMFWXRPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.42, ALogP 4.66, HBA 3, HBD 2, PSA 50.69, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)NCC(C(=O)NC1CCC(C)CC1)O2
InChIKey: YIDKURKGORMLMZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.39, ALogP 2.86, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2nnc3cc(F)ccc32)CC1
InChIKey: KVZMPQNPWLPBGJ-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 418.45, ALogP 2.37, HBA 7, HBD 0, PSA 86.55, QED 0.65
Compound (SMILES): Cc1nc(Nc2nc(O)c3c(n2)CCC3)nc2ccccc12
InChIKey: QOPNCMPBNBPZEY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 2.67, HBA 6, HBD 2, PSA 83.82, QED 0.76
Compound (SMILES): O=S(=O)(NCc1ccco1)N1CCOCC1
InChIKey: KDEJVYQVBVRWRA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 246.29, ALogP -0.05, HBA 4, HBD 1, PSA 71.78, QED 0.81
Compound (SMILES): O=C(O)CCCC(=O)Nc1cccc2cccnc12
InChIKey: QHAGQKMFCQUTHF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.28, ALogP 2.43, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)OC
InChIKey: RBMLINUVZGGVIR-WBMJQRKESA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 289.33, ALogP 2.17, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cccnc3)cc2)cc1
InChIKey: GVZPQGDYSJHIEW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.4, ALogP 2.75, HBA 5, HBD 2, PSA 102.15, QED 0.7
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2nnc(C(F)(F)F)s2)nc1-c1ccccc1
InChIKey: CQEQGGXCAPZJAB-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 438.42, ALogP 3.32, HBA 9, HBD 2, PSA 124.68, QED 0.46
Compound (SMILES): CN1CCN(Cc2cc(Cl)c3cccnc3c2OC(=O)c2cccs2)CC1
InChIKey: ZBTPFTLDGWUGCW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.92, ALogP 3.92, HBA 6, HBD 0, PSA 45.67, QED 0.49
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1
InChIKey: GCVYZHGAXLCENR-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 475.55, ALogP 2.74, HBA 9, HBD 0, PSA 111.83, QED 0.36
Compound (SMILES): Cc1ccc(OCC(=O)N2CCCCCCC2)cc1C
InChIKey: XJDOCTJJBZFJGX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.39, ALogP 3.47, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Nc1cc(N)nc(SCc2ccc(Cl)cc2)n1
InChIKey: ZNAXZJJCUSOCGP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.76, ALogP 2.59, HBA 5, HBD 2, PSA 77.82, QED 0.66
Compound (SMILES): Cc1c(C(=O)Nc2cc(F)ccc2F)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: YOAWXBGMFICGMC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 387.39, ALogP 5.04, HBA 4, HBD 1, PSA 46.4, QED 0.54
Compound (SMILES): CCCc1c(C(=O)NNc2ccccc2OC)cnn1-c1ccccc1
InChIKey: IOVHDDDXWBJQSG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.42, ALogP 3.59, HBA 5, HBD 2, PSA 68.18, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cccc(NC(=O)C3C4CC5OC(=O)C3C5C4)c2)c1
InChIKey: OITVFZXFBDIOLE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.47, ALogP 3.69, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): COc1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: XOGKUIQVEMKYBU-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 424.49, ALogP 2.36, HBA 6, HBD 0, PSA 68.31, QED 0.68
Compound (SMILES): COC(=O)c1cnn2c(O)c(Cc3ccc(F)cc3Cl)c(C)nc12
InChIKey: RWAYAYWDGUNNTR-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 349.75, ALogP 2.91, HBA 6, HBD 1, PSA 76.72, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIKey: DXOGOLYZFKCLTJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.52, ALogP 4.12, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): COc1ccc(Nc2ncnc3ccc(C)cc23)cc1
InChIKey: DGKCFCAEKHZWMW-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 8403 nM (pChEMBL 5.079999923706055)
Descriptors: MW 265.32, ALogP 3.69, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccnc1C
InChIKey: NEMMTQNKZIVLMU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.29, ALogP 1.65, HBA 6, HBD 0, PSA 95.1, QED 0.63
Compound (SMILES): CCCCOc1ccc(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIKey: YUGQFNDJHHQPCV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.53, ALogP 3.7, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O
InChIKey: HSYLQPSFIPXJIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.44, ALogP 4.22, HBA 5, HBD 0, PSA 34.89, QED 0.37
Compound (SMILES): Cc1ccc(C)c(Cn2c(=O)n(CCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1
InChIKey: LIBWPNUHXSIZNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 431.49, ALogP 3.13, HBA 6, HBD 1, PSA 86.24, QED 0.49
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIKey: FDIUNSYYXAJOKM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.43, ALogP 4.63, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2
InChIKey: VWCGYFIJKMTFMU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.56, ALogP 2.08, HBA 8, HBD 3, PSA 149.87, QED 0.56
Compound (SMILES): CCCCc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)s1
InChIKey: BQFOFECRZIVUKU-VBKFSLOCSA-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 311.41, ALogP 4.44, HBA 4, HBD 0, PSA 38.66, QED 0.6
Compound (SMILES): COc1ccccc1CNC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
InChIKey: KKLGJQYLQBJYML-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.53, ALogP 3.55, HBA 8, HBD 2, PSA 124.82, QED 0.54
Compound (SMILES): COc1ccccc1-c1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O
InChIKey: KLTSZBAFPQFRLD-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 424.5, ALogP 2.59, HBA 7, HBD 2, PSA 86.38, QED 0.63
Compound (SMILES): CCOCCCNC(=O)CCc1nnc2ccc(N3CCCCC3)nn12
InChIKey: WAWZTBWOWYMZMM-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 360.46, ALogP 1.59, HBA 7, HBD 1, PSA 84.65, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)Cc1c[nH]c2ccccc12
InChIKey: HDZOBZVWWSWEGP-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 250.34, ALogP 3.8, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): COc1ccc(Cn2ccnc2)cc1[N+](=O)[O-]
InChIKey: UVPLMRZBQGZRDD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.23, ALogP 1.85, HBA 5, HBD 0, PSA 70.19, QED 0.6
Compound (SMILES): CC(=O)CC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: UGKQVLQBJHXWNZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 235.33, ALogP 1.91, HBA 2, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): CCOc1ccccc1Oc1ccc(C(F)(F)F)cn1
InChIKey: FRCHWSRSQJVSGZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.25, ALogP 4.29, HBA 3, HBD 0, PSA 31.35, QED 0.84
Compound (SMILES): COC(=O)C1=C(C)NC(=O)C1(NC(=O)c1cc(OC)c(OC)c(OC)c1)C(F)(F)F
InChIKey: JIOCDSRYXPKRKA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.35, ALogP 1.32, HBA 7, HBD 2, PSA 112.19, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2cccnc2)cc1C
InChIKey: MGTIWRJVMBNZBO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.36, ALogP 1.88, HBA 4, HBD 1, PSA 68.29, QED 0.91
Compound (SMILES): O=c1c2ccccc2ncn1CCOCCOc1cccc(Br)c1
InChIKey: GNPFKLCUMKFSBC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.25, ALogP 3.25, HBA 5, HBD 0, PSA 53.35, QED 0.58
Compound (SMILES): Cc1nc(SCC(=O)N(C)C2CCCCC2)nc(O)c1Cc1ccccc1
InChIKey: RTEBYBDAFYAHFQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.53, ALogP 3.96, HBA 5, HBD 1, PSA 66.32, QED 0.6
Compound (SMILES): COC(=O)CN1C=Nc2cccc3cccc1c23
InChIKey: PHVBBJBIZSDBIX-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 240.26, ALogP 2.49, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cccc([N+](=O)[O-])c1
InChIKey: LODOEFHBQGKHAP-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 337.72, ALogP 1.25, HBA 6, HBD 0, PSA 92.99, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nnc2c3ccccc3c(C)nn12
InChIKey: CCIVPPJSMAQGMQ-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 482.57, ALogP 1.56, HBA 9, HBD 1, PSA 113.16, QED 0.44
Compound (SMILES): Cn1c(C(=O)OCC(=O)NCC2CCCO2)cc2sccc21
InChIKey: UHBOOEUXWJWBLJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.39, ALogP 1.69, HBA 6, HBD 1, PSA 69.56, QED 0.85
Compound (SMILES): CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21
InChIKey: IOUNQDKNJZEDEP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.82, ALogP 4.24, HBA 7, HBD 0, PSA 53.6, QED 0.68