lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: NELBNQAJOVLRDM-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 400.5, ALogP 2.51, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): COc1ccc(CNc2cc(C)ccc2C)c(OC)c1OC
InChIKey: YRYZJJMUVRYASN-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 301.39, ALogP 3.94, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): CC(N=C(S)Nc1ccccc1)C(c1cccs1)N1CCOCC1
InChIKey: YALMUZHUZWPMBX-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 361.54, ALogP 3.91, HBA 4, HBD 2, PSA 36.86, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1nc2ccccc2s1
InChIKey: KTMJRGNMDUNAFJ-FQEVSTJZSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 502.62, ALogP 2.71, HBA 7, HBD 2, PSA 117.7, QED 0.51
Compound (SMILES): Cc1cccc(-c2ncc(CN3CCN(C4CCCC4)C(CCO)C3)cn2)c1
InChIKey: MMCRLOKJHVIPTR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.54, ALogP 3.26, HBA 5, HBD 1, PSA 52.49, QED 0.83
Compound (SMILES): N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIKey: PBKJLIOLQBMPLC-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 425.45, ALogP 2.7, HBA 7, HBD 2, PSA 105.39, QED 0.42
Compound (SMILES): CCCCC(CC)C(=O)Nc1cccc(SC)c1
InChIKey: SELHYDQARUWFFX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.42, ALogP 4.56, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: CJRYNAZXWMNLMX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.49, ALogP 2.47, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc(Br)s3)nc12
InChIKey: WZOVEIOCKHJDIW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.27, ALogP 4.38, HBA 5, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cccnc1SCc1ccccc1
InChIKey: CRGAGHBQCBIQPJ-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 246.29, ALogP 3.28, HBA 4, HBD 0, PSA 56.03, QED 0.47
Compound (SMILES): O=C(C1CC12CCCC2)N1CCC(CO)(Cc2ccccc2Cl)CC1
InChIKey: JEOIWVMAJLKNEW-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 361.91, ALogP 4.06, HBA 2, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: FFXIOSOICQKDBF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.53, ALogP 4.89, HBA 4, HBD 1, PSA 84.83, QED 0.24
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
InChIKey: UMEODYAMQJFUDE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 414.51, ALogP 3.32, HBA 6, HBD 2, PSA 101.05, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NC(C)c2nnc(SCC(=O)NC3CCCC3)n2C)cc1
InChIKey: MHEOSBJIZKEFKK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.54, ALogP 2.47, HBA 7, HBD 2, PSA 98.14, QED 0.64
Compound (SMILES): Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4
InChIKey: ZIKOALVITJAYKG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.47, ALogP 3.31, HBA 7, HBD 0, PSA 61.42, QED 0.54
Compound (SMILES): COCc1cc(Sc2cccc(Cl)c2Cl)nc(-c2ccccc2)n1
InChIKey: IKXBFHINRUWLOE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.3, ALogP 5.75, HBA 4, HBD 0, PSA 35.01, QED 0.53
Compound (SMILES): CN1OC(COC(=O)c2ccc(Cl)cc2)CC1c1ccccc1
InChIKey: VJLOTXUYQQSAOA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.8, ALogP 3.87, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CN(CCc1ccccn1)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIKey: OAQJPDQWDYPOEQ-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 459.53, ALogP -0.05, HBA 8, HBD 0, PSA 114.58, QED 0.49
Compound (SMILES): COc1cnc(-c2ccccc2)nc1O
InChIKey: KTVNCFXEBFMNJX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 202.21, ALogP 1.86, HBA 4, HBD 1, PSA 55.24, QED 0.81
Compound (SMILES): CCCCN(C)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: JHUZOTLRKSSSLI-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 443.57, ALogP 2.72, HBA 4, HBD 2, PSA 95.58, QED 0.62
Compound (SMILES): CC[n+]1c(/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc2ccccc21.[I-]
InChIKey: LEMLMDGRYJFDKQ-NBYYMMLRSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.42, ALogP 4.25, HBA 3, HBD 0, PSA 39.41, QED 0.39
Compound (SMILES): c1ccc(-n2ncc3c(N4CCN(c5ccccn5)CC4)nc(N4CCCCCC4)nc32)cc1
InChIKey: DLUBJJOBCXTABR-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 454.58, ALogP 3.92, HBA 8, HBD 0, PSA 66.21, QED 0.46
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccnc1
InChIKey: FOYRLHLTHUYQHX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 315.34, ALogP 3.07, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2Cl)C1=O)N1CCCCCC1
InChIKey: BMKINKQQWSBHLO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.86, ALogP 2.98, HBA 2, HBD 0, PSA 43.86, QED 0.84
Compound (SMILES): c1ccc(-c2ccc(-c3ccccn3)s2)nc1
InChIKey: NIJMGWPTVYSTCQ-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 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CC(CNC(=O)COc1ccccc1)OC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: YHAUVHBYEQIQKR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.26, ALogP 4.13, HBA 4, HBD 2, PSA 76.66, QED 0.74
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)n1
InChIKey: GSMTWTGQSIDFIS-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 286.29, ALogP 2.56, HBA 5, HBD 1, PSA 98.02, QED 0.69
Compound (SMILES): CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2
InChIKey: VSUYBZWZMQGEKE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.46, ALogP 3.77, HBA 8, HBD 0, PSA 84.06, QED 0.44
Compound (SMILES): COc1ccccc1-c1ccc(=O)n(CC(=O)NC(C)(C)C)n1
InChIKey: VSAVUPPKKJIXCP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.37, ALogP 1.83, HBA 5, HBD 1, PSA 73.22, QED 0.93
Compound (SMILES): Cl.OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCCC1
InChIKey: XQOKBXORMWIZQV-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 307.48, ALogP 3.07, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): Nc1nc2c(s1)C(=O)CCC2
InChIKey: JAZOMJIYYHHUBH-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 168.22, ALogP 1.24, HBA 4, HBD 1, PSA 55.98, QED 0.63
Compound (SMILES): O=C(O)c1ccc2c(c1Sc1ccccc1)C(=O)c1ccccc1C2=O
InChIKey: JOOCTHVETMADKQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.39, ALogP 4.31, HBA 4, HBD 1, PSA 71.44, QED 0.59
Compound (SMILES): O=C(c1nc2ccccn2c1CN1CCN(c2ccccc2O)CC1)N1CCCC1
InChIKey: BLUUIDXWJWLBCN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.5, ALogP 2.6, HBA 6, HBD 1, PSA 64.32, QED 0.72
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(C3CCCCC3)oc2c1
InChIKey: TVHYCEPFUJDFAM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.41, ALogP 4.2, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CCCCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2
InChIKey: PYFKCPZVRWLOIU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.43, ALogP 5.24, HBA 3, HBD 0, PSA 27.05, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIKey: ONWLHRWDTHFGSO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.45, ALogP 2.42, HBA 4, HBD 2, PSA 103.78, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc(C)c(C)c34)CC2)cc1
InChIKey: SNAOOGSYAAJGCJ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.57, ALogP 3.44, HBA 6, HBD 0, PSA 66.4, QED 0.65
Compound (SMILES): O=C(CSCCN1C(=O)c2ccccc2C1=O)Nc1ccc2ccccc2c1
InChIKey: FASJNJTXPYTKMF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.46, ALogP 3.81, HBA 4, HBD 1, PSA 66.48, QED 0.51
Compound (SMILES): O=C(Nc1ccncc1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: AKIWNJPXDHCKDF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): OC(COc1cccc(OCC(O)CN2CCCC2)c1)CN1CCCC1
InChIKey: SQCSTOYDADLFGE-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 364.49, ALogP 1.36, HBA 6, HBD 2, PSA 65.4, QED 0.65
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c1
InChIKey: IIZSWUVOWLYMPQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.59, ALogP 4.65, HBA 7, HBD 2, PSA 106.35, QED 0.4
Compound (SMILES): Cl.O=C(CCCN1CCOC(c2ccccc2)C1)c1ccc(F)cc1
InChIKey: XYKCVEKSVCTUGD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.4, ALogP 3.86, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Cc1ccc(C2=NC3(CCCCCC3)N=C2S)cc1
InChIKey: FEAFCEPAMRRDGR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 272.42, ALogP 4.18, HBA 2, HBD 1, PSA 24.72, QED 0.74
Compound (SMILES): CCOC(=O)C1(CC)NC(c2cccc(F)c2)C2C(=O)N(CC)C(=O)C21
InChIKey: UXXUWGNCUZDDFZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 362.4, ALogP 1.8, HBA 5, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): COc1cccc(-c2nc(CC(=O)O)cs2)c1OC
InChIKey: SJLSXSKURJTDII-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.32, ALogP 2.45, HBA 5, HBD 1, PSA 68.65, QED 0.91
Compound (SMILES): c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncnc(NCCCn4ccnc4)c23)cc1
InChIKey: YQXZBFZHTWSYND-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.57, ALogP 6.11, HBA 7, HBD 1, PSA 73.7, QED 0.26
Compound (SMILES): CCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)CC1=O
InChIKey: LTKYIJYADCHQHG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.81, ALogP 3.78, HBA 5, HBD 0, PSA 58.97, QED 0.78
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cc2c(s1)CCCC2
InChIKey: IHTVPAIEKWWVQS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 342.46, ALogP 3.72, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ccon2)cc1
InChIKey: AVORLJPFCNDURW-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49716 nM (pChEMBL 4.303999900817871)
Descriptors: MW 275.26, ALogP 2.5, HBA 5, HBD 2, PSA 93.46, QED 0.84
Compound (SMILES): Cc1ccccc1N=C(S)NNC(=O)c1cccnc1
InChIKey: ATDSVFGESLVGQS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.36, ALogP 2.24, HBA 3, HBD 3, PSA 66.38, QED 0.34
Compound (SMILES): Cc1cccc(-c2noc(-c3ccoc3C)n2)c1
InChIKey: HIKVTPKNRXRYCB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.26, ALogP 3.61, HBA 4, HBD 0, PSA 52.06, QED 0.69
Compound (SMILES): CN(C)CCCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O
InChIKey: LMFDNBHVMNWYGO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.54, ALogP 2.74, HBA 7, HBD 0, PSA 75.51, QED 0.31
Compound (SMILES): CCc1ccc(NC(=O)CCCN2C(=O)C3CC=CCC3C2=O)cc1
InChIKey: OLYHOLMIDVZHME-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 340.42, ALogP 2.92, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): c1ccc(N=Nc2cn[nH]c2-c2ccco2)cc1
InChIKey: DJDSRWDJUBNKDU-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 238.25, ALogP 4.09, HBA 4, HBD 1, PSA 66.54, QED 0.7
Compound (SMILES): Cc1c(N2C(=O)/C(=C\C3CC=CCC3)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: MKIGVKWUTCNDLG-GHRIWEEISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.55, ALogP 4.09, HBA 6, HBD 0, PSA 47.24, QED 0.43
Compound (SMILES): N#Cc1cc(-c2ccccc2)cnc1O
InChIKey: PPAIIRSMKNKVOH-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 196.21, ALogP 2.33, HBA 3, HBD 1, PSA 56.91, QED 0.76
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1
InChIKey: RGRBKUGMRQHHIF-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 315.33, ALogP 4.14, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): O=C(NCc1cccs1)c1cccnc1SCCS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIKey: LRIMDKSCABXBQO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.55, ALogP 4.05, HBA 7, HBD 1, PSA 89.02, QED 0.48
Compound (SMILES): O=C(O)CCn1c(C(=O)O)cc2sccc21
InChIKey: UZXOVLIREKBRAE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.25, ALogP 1.88, HBA 4, HBD 2, PSA 79.53, QED 0.85
Compound (SMILES): COCCN(C(S)=Nc1ccc(C)cc1C)C(C)c1ccco1
InChIKey: ZZUQNIQGUAJCHE-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 332.47, ALogP 4.52, HBA 3, HBD 1, PSA 37.97, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)(C)CSc2nnc(Nc3ccccc3)s2)cc1
InChIKey: IZBZUWJPIHHYHE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.61, ALogP 4.44, HBA 7, HBD 2, PSA 83.98, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC)n2N)c1
InChIKey: BYLGAMRNRHRKAI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.51, ALogP 0.53, HBA 8, HBD 2, PSA 123.21, QED 0.49
Compound (SMILES): Cl.OCCNCc1cccc(OCc2ccccc2Cl)c1
InChIKey: NFPPHJSTAPUDEY-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 291.78, ALogP 3, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc21
InChIKey: HBRXFMMOABLOMX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.77, ALogP 2.59, HBA 5, HBD 1, PSA 81.31, QED 0.8
Compound (SMILES): Cc1csc(NC(=O)c2cc3c(s2)CCC3)n1
InChIKey: WPEMSLLHFQQWKZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.37, ALogP 3.25, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1cc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc(OC)c1OC
InChIKey: RUBFCWYZHHAWQV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.36, ALogP 3.11, HBA 7, HBD 1, PSA 92.32, QED 0.63
Compound (SMILES): CC(N=C(S)Nc1c(Cl)cccc1OC(F)F)C(C)(C)C
InChIKey: ZRKXGRFJLIBNAY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.84, ALogP 5.07, HBA 2, HBD 2, PSA 33.62, QED 0.46
Compound (SMILES): CCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZWHCMCUJSHPCFE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.94, ALogP 2.59, HBA 7, HBD 1, PSA 79.16, QED 0.61
Compound (SMILES): Cc1cc(C)n(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1
InChIKey: LHZMFWPUOVARCI-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 324.24, ALogP 4.92, HBA 4, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): O=C1NC(c2ccccc2)CCC1(Cl)Cl
InChIKey: VIOVAUGSESYAND-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 244.12, ALogP 2.81, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: MYTDQMDPIURTNX-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 375.5, ALogP 4.12, HBA 4, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)oc2C(F)(F)F)ccc1N1CCOCC1
InChIKey: CYNIDOGOUBBKRN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 542.43, ALogP 5.86, HBA 6, HBD 1, PSA 81.01, QED 0.32
Compound (SMILES): Fc1ccccc1CNc1ccc(Cl)c(Cl)c1
InChIKey: ZLTRTUPFZYDHAG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.13, ALogP 4.74, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): Cc1nc(O)nc(O)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIKey: DDNMXKBTBPHGTI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 529.54, ALogP 1.96, HBA 8, HBD 2, PSA 127.17, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)NC2(C(=O)NCc3ccccc3)CCCCC2)cc1
InChIKey: GJAHUJNQTCRODE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.48, ALogP 4.14, HBA 2, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)N(C)Cc2ccccc2)C(C)C)cc1
InChIKey: CKZYVMNKIMAZME-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. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.56, ALogP 3, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)NCc1ccccc1Cl
InChIKey: AUNUOERGMPQPBP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.93, ALogP 2.37, HBA 8, HBD 1, PSA 93.88, QED 0.61
Compound (SMILES): O=C(NCCO)c1ccc(Cl)c(Cl)c1
InChIKey: UWIALBUXJZFVBS-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 234.08, ALogP 1.72, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: GLVOAMYFNPKTDR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.48, ALogP 2.49, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): c1ccc(-c2ccc(-c3nccc4ccccc34)[nH]2)cc1
InChIKey: IZYDUNMNHULGOI-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 270.34, ALogP 4.9, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2cccs2)c(O)c1
InChIKey: GMGQPJXAWKHBEW-VAWYXSNFSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.56, ALogP 3.68, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCN1CC(=O)C(c2nc3ccccc3s2)=C1N
InChIKey: VSVXJDVYYDNZBE-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 259.33, ALogP 1.83, HBA 5, HBD 1, PSA 59.22, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)cc1C
InChIKey: IXFUGWXLNKEHKO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.93, ALogP 4.28, HBA 5, HBD 1, PSA 89.02, QED 0.61
Compound (SMILES): O=C1C=CN(Cc2ccccc2)CC1
InChIKey: LXUKKTTVDKEPTO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 187.24, ALogP 1.98, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): COc1ccc(-n2cc(CN(C)C3CCOCC3)c(-c3cccc(F)c3)n2)cc1
InChIKey: GBGWEVIXWLGZSR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.48, ALogP 4.3, HBA 5, HBD 0, PSA 39.52, QED 0.62
Compound (SMILES): CCCCn1c(O)c(N=NC(=O)c2ccncc2)c2cc(Br)ccc21
InChIKey: PPSOMQIBMCUAKB-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 401.26, ALogP 5.23, HBA 5, HBD 1, PSA 79.84, QED 0.59
Compound (SMILES): Cc1nc(-c2c(C(F)(F)F)noc2-c2ccc(O)cc2O)cs1
InChIKey: MBILEVHGKJFUBD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.3, ALogP 4.2, HBA 6, HBD 2, PSA 79.38, QED 0.73
Compound (SMILES): C=CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIKey: ZVZCWESYHOBMSR-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 530.52, ALogP 6.41, HBA 8, HBD 0, PSA 61.42, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: JYOQCCFYSJPSLC-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 362.43, ALogP 2.2, HBA 4, HBD 2, PSA 95.94, QED 0.84
Compound (SMILES): CC(C)(C)c1cn(-c2ccccc2)c(S)n1
InChIKey: OVHVWCVACOIESJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 232.35, ALogP 3.46, HBA 3, HBD 1, PSA 17.82, QED 0.75
Compound (SMILES): CCOC(=O)n1c(SCC(=O)N(CC)CC)nc2ccccc21
InChIKey: AQEAKADXXIHONF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.43, ALogP 3, HBA 6, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)nn1-c1ccccc1
InChIKey: YSZBLOZPNFNRKQ-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 457.29, ALogP 3.15, HBA 8, HBD 1, PSA 114.83, QED 0.57
Compound (SMILES): Cc1nn2c3c(cnc2c1-c1ccccc1)C(=O)CCC3
InChIKey: QTIKIGGPQGCTBR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.33, ALogP 3.22, HBA 4, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2cc(C)ccc21
InChIKey: HJBYUXZWKCKZLP-CCEZHUSRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.43, ALogP 2.75, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Cl)c(Cl)c1
InChIKey: BUTALMKTXQCALT-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 301.2, ALogP 4.07, HBA 2, HBD 2, PSA 37.2, QED 0.84