lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: KMDKJFMFOWMLNR-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 281.32, ALogP 3.63, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)Nc1cnc2ccccc2c1
InChIKey: OJAUTVVCIARKGS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 3.5, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1ccc(CN2CCC(C(=O)N(C)CCc3ccc(OC)c(OC)c3)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: WRKMWUAAJNMMFP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 456.58, ALogP 3.63, HBA 6, HBD 0, PSA 60.47, QED 0.54
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCCC1
InChIKey: MDUCDUWNLXGGLC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.69, ALogP 1.38, HBA 5, HBD 0, PSA 81.27, QED 0.61
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(c2ccccc2F)CC1
InChIKey: SSZLACGSAYTGCZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.56, ALogP 2.64, HBA 5, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(OCC(C)=O)ccc23)cc1
InChIKey: AIPUOYSQFYIQBI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.33, ALogP 3.44, HBA 5, HBD 0, PSA 65.74, QED 0.67
Compound (SMILES): CCCCC(=O)NN=C(S)NCc1ccccc1
InChIKey: GITDZONIFMSREG-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 265.38, ALogP 2.28, HBA 2, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): COc1cccc2c1NC(C(=O)O)C1CC=CC21
InChIKey: JIYQEGVUIRJANB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 245.28, ALogP 2.23, HBA 3, HBD 2, PSA 58.56, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CCN(CCc3ccccc3)CC2)cc1
InChIKey: UMDMCEZEOUMHQH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.48, ALogP 3.26, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): COc1ccccc1CNc1[nH]cnc2ncnc1-2
InChIKey: STWJKIOLMNHFIK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.28, ALogP 1.93, HBA 5, HBD 2, PSA 75.72, QED 0.74
Compound (SMILES): O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)C1CCCCC1
InChIKey: YXTKLFGOROVLKV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.53, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)CC1
InChIKey: GXHPVONZWOYESV-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 439.54, ALogP 3.74, HBA 6, HBD 0, PSA 75.88, QED 0.58
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O
InChIKey: JQPLFIGLJYMZOG-HOOSLVGPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 616.72, ALogP 3.66, HBA 9, HBD 3, PSA 146.74, QED 0.35
Compound (SMILES): Nc1ccc(Cl)cc1Cl
InChIKey: KQCMTOWTPBNWDB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 162.02, ALogP 2.58, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): COCCN(C(S)=Nc1cccc(Cl)c1C)C(C)c1ccco1
InChIKey: HSHRLQDBPVSVDH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.89, ALogP 4.87, HBA 3, HBD 1, PSA 37.97, QED 0.46
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2ccc(Cl)s2)n1
InChIKey: YUTBOPAMPWHRDZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.84, ALogP 4.41, HBA 4, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Fc1cccc(Cl)c1Cn1nnc2c(-n3ccnc3)ncnc21
InChIKey: GEKVNKROWNOOOM-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 329.73, ALogP 2.25, HBA 7, HBD 0, PSA 74.31, QED 0.58
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1Cc1ccco1
InChIKey: VILLGTBHNOZGOJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.44, ALogP 2.92, HBA 6, HBD 0, PSA 92.83, QED 0.33
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C1CC1
InChIKey: LFYRFCRFKSGEMR-WDZFZDKYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.4, ALogP 2.93, HBA 4, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): Cc1ccc(-c2cnc(S)n2-c2ccccc2)cc1
InChIKey: GVSVUBISEJFHJQ-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 266.37, ALogP 4.14, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1cc(-c2cccs2)on1
InChIKey: PGWDVQRTRIAAIS-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 318.79, ALogP 4.62, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)c2nn(C)c(C)c2Br)no1
InChIKey: MGKDBNRNMYBWCF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.13, ALogP 2.04, HBA 5, HBD 1, PSA 72.95, QED 0.92
Compound (SMILES): Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: HUUWWGMUBHRQMS-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 210.24, ALogP 1.98, HBA 4, HBD 1, PSA 56.21, QED 0.62
Compound (SMILES): CCCN=C(S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: IEPZIUNYDYYRPR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 324.88, ALogP 3.93, HBA 2, HBD 1, PSA 32.67, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1
InChIKey: WZNQLPMWNZIDJK-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 465.96, ALogP 2.57, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): O=C(O)C1CCCCN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: CVUMUGYSSLNOMH-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 319.38, ALogP 2.47, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cccc1O
InChIKey: WPFIJMIBEGNIHW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.42, ALogP 5.2, HBA 3, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): NC(=O)COC(=O)CC12CC3CC(CC(Br)(C3)C1)C2
InChIKey: KQTGPVFYNVGBHJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.22, ALogP 2.14, HBA 3, HBD 1, PSA 69.39, QED 0.63
Compound (SMILES): CCc1ccc(-n2c(C)nc3cc(C(=O)NCCc4ccccc4)ccc32)cc1
InChIKey: WFJFANWVIGKSGD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.5, ALogP 4.87, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): Cl.N=C(N)NC(=N)NCCc1ccccc1
InChIKey: YSUCWSWKRIOILX-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 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(F)ccc32)CC1
InChIKey: JZTIJKABPVWTFJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.44, ALogP 2.63, HBA 7, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: BBUAXVLPFRRBQR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 212.68, ALogP 1.76, HBA 3, HBD 1, PSA 38.49, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(O)ccc2O)cc1
InChIKey: FUQGIYDZGLORRC-XBXARRHUSA-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 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N=Nc3c(O)[nH]c4ccccc34)ccc21
InChIKey: DVGVZWHDYJCJSZ-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 347.38, ALogP 4.48, HBA 5, HBD 2, PSA 95.63, QED 0.53
Compound (SMILES): CCN1C(=O)c2c(C)nc3ccccc3c2C1=O
InChIKey: IXTZPJVJZAEKEW-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 240.26, ALogP 2.16, HBA 3, HBD 0, PSA 50.27, QED 0.72
Compound (SMILES): N#Cc1c(Cl)cccc1N1CCC(C(N)=O)CC1
InChIKey: QXNUSGSGBYWPRC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4432.7 nM (pChEMBL 5.349999904632568)
Descriptors: MW 263.73, ALogP 1.91, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): COc1ccc(NCc2cccnc2)cc1
InChIKey: AXQATVJXAMWAHA-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 214.27, ALogP 2.7, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): Cc1ccc(-c2noc(CSc3ccccc3)n2)cc1
InChIKey: IXBCTTJRBIXXMI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.37, ALogP 4.34, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CC1CCC2C(=O)N3CCCC3C(=O)N2C1c1ccc(Br)cc1
InChIKey: OPKHASDRVSLFHV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.28, ALogP 3.12, HBA 2, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): Nc1nccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1
InChIKey: OWABNTQCLHYKEQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 329.76, ALogP 4.1, HBA 4, HBD 1, PSA 61.03, QED 0.78
Compound (SMILES): O=C(O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2ccc(Br)cc2)n1
InChIKey: WJTRPDBFQYZKSK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 433.22, ALogP 1.54, HBA 6, HBD 3, PSA 130.39, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)CCCN2C(S)=NC(C)(C)CC2C)c1C
InChIKey: ALRGNTIVEUSRRL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.53, ALogP 4.18, HBA 3, HBD 2, PSA 44.7, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3F)c3ccccc32)cc1
InChIKey: UOVWHHITBYOMND-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.43, ALogP 4.14, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=C(CN1CCN(c2ncccn2)CC1)NCc1ccccc1
InChIKey: JEMTWDLGKLDSJI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 33980 nM (pChEMBL 4.46999979019165)
Descriptors: MW 311.39, ALogP 0.92, HBA 5, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N(CCCN1CCOCC1)Cc1cccs1
InChIKey: HAFPAPPCAQUJJB-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 424.04, ALogP 4.85, HBA 4, HBD 1, PSA 28.07, QED 0.39
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)c2cccc(Cl)c2Cl)n1
InChIKey: AYVICGQWQOBSKI-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 305.19, ALogP 3.04, HBA 4, HBD 0, PSA 51.96, QED 0.86
Compound (SMILES): O=C1C2CC=C(Cl)CC2C(=O)N1CCc1ccccc1
InChIKey: IQEVOBUBZVOUDA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.76, ALogP 2.75, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(F)(F)F
InChIKey: QNLREGMUIGZUPP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 492.48, ALogP 2.85, HBA 8, HBD 3, PSA 139.63, QED 0.36
Compound (SMILES): CC(C)c1ncc(C(O)c2cccc3ccccc23)n1C
InChIKey: DZXMDRKTDSUFCX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.37, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): OC(C[n+]1ccccc1)c1ccccc1.[Br-]
InChIKey: DUDBGEWEHYCPPA-UHFFFAOYSA-M
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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 200.26, ALogP 1.71, HBA 1, HBD 1, PSA 24.11, QED 0.75
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(=O)ccc2c1
InChIKey: ZJLXCLROFCTJLY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.79, ALogP 4.24, HBA 4, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): C=CCNC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1
InChIKey: NYEXQTFCVPYYHX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.29, ALogP 2.66, HBA 3, HBD 3, PSA 62.39, QED 0.41
Compound (SMILES): O=C1c2cc(S(=O)(=O)NCCCO)ccc2-c2ccc(S(=O)(=O)NCCCO)cc21
InChIKey: ONIMGFFRAIVFSZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 454.53, ALogP 0.22, HBA 7, HBD 4, PSA 149.87, QED 0.32
Compound (SMILES): COc1ccc(C2=NCCc3cc(OC)c(OC)cc32)cc1OC
InChIKey: ICSPURBWGBIZCI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.38, ALogP 3.11, HBA 5, HBD 0, PSA 49.28, QED 0.85
Compound (SMILES): C=CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S
InChIKey: GOTHYHKJJWSTBD-NCPBJGSTSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 301.44, ALogP 4.02, HBA 3, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(Cl)cc1)C(=O)O)C2=O
InChIKey: DYYXZVQKGQBMRM-CQSZACIVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.75, ALogP 2.33, HBA 4, HBD 2, PSA 111.98, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1
InChIKey: TXDUUWAYDUZIHK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.45, ALogP 4.98, HBA 7, HBD 1, PSA 85.84, QED 0.32
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)N2CCC(C)CC2)c1
InChIKey: HLNUVJFYPBPCMF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.39, ALogP 1.69, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): CCN(CC)C(=S)SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: IRMNUGAFPPNLKP-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 425.58, ALogP 5.31, HBA 5, HBD 1, PSA 58.37, QED 0.52
Compound (SMILES): COc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1OC
InChIKey: BSBDDQRLCJCNNK-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 480.55, ALogP 2.77, HBA 9, HBD 0, PSA 112.33, QED 0.36
Compound (SMILES): Cn1c(=O)c(C(=O)CCl)c(N)n(Cc2ccccc2)c1=O
InChIKey: PWRYAZROQMECNK-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 307.74, ALogP 0.6, HBA 6, HBD 1, PSA 87.09, QED 0.66
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)Oc1ccccc1)oc1ccccc12
InChIKey: VYYAZFIHXITYML-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.4, ALogP 5, HBA 4, HBD 1, PSA 60.7, QED 0.54
Compound (SMILES): CC(C)N=C(S)NCc1cccs1
InChIKey: SMOGCQKQIMSFFU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 214.36, ALogP 2.53, HBA 2, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): Cn1c(-c2ccccc2)cnc1SCc1nc(O)c2ccccc2n1
InChIKey: OYJMHBWMRQYJDV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.43, ALogP 4.03, HBA 6, HBD 1, PSA 63.83, QED 0.56
Compound (SMILES): CCOc1c(C=C(C#N)C#N)c2ccccc2n1CC
InChIKey: JLOZCBLXISOFCE-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 265.32, ALogP 3.49, HBA 4, HBD 0, PSA 61.74, QED 0.79
Compound (SMILES): CC(=O)Oc1ccc2c(c1OC(C)=O)OCC1(O)Cc3c(cc(OC(C)=O)c(OC(C)=O)c3OC(C)=O)C21
InChIKey: JXUGSXOSZMZDGF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 528.47, ALogP 2.12, HBA 12, HBD 1, PSA 160.96, QED 0.45
Compound (SMILES): CCOC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1
InChIKey: XKGLHMIHUYUAGH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.35, ALogP 3.07, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: YDKJHBHGUUMHEJ-VGOFMYFVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 402.47, ALogP 3.07, HBA 4, HBD 2, PSA 103.78, QED 0.66
Compound (SMILES): Cc1cc2c3c(c1)C(C)(c1ccccc1)CC(C)(C)N3C(=O)C21C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIKey: BMPGAVJJJFFABI-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 507.63, ALogP 5.44, HBA 5, HBD 1, PSA 96.42, QED 0.55
Compound (SMILES): CCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: MMZVHKICWDRIMZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 496.01, ALogP 2.82, HBA 8, HBD 0, PSA 102.48, QED 0.37
Compound (SMILES): Cc1ccc(-c2nnc(NCc3nc4ccccc4[nH]3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: PBIGZFXZDWCSRR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 514.61, ALogP 4.11, HBA 7, HBD 2, PSA 113.1, QED 0.35
Compound (SMILES): Cc1ccc(C)c(NCC(=O)c2ccc(Cl)cc2)c1
InChIKey: ILJCNGSHKONNGT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.76, ALogP 4.25, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1cccnc1
InChIKey: IQKFLSWXXDACCD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 469.87, ALogP 4.59, HBA 4, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)c1ccc(F)cc1F)Nc1ccccc1C(F)(F)F
InChIKey: YBHKVDIEOWWECZ-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 438.35, ALogP 4.86, HBA 3, HBD 1, PSA 62.55, QED 0.56
Compound (SMILES): O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1F)N1CCC2(CC1)OCCO2
InChIKey: NNSVOWBGNWHNFH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.48, ALogP 1.98, HBA 5, HBD 0, PSA 76.15, QED 0.76
Compound (SMILES): CC/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O
InChIKey: CMGOCZCQILQCDU-NNSOJEFMSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.46, ALogP 1.95, HBA 5, HBD 2, PSA 114.09, QED 0.71
Compound (SMILES): CCc1cc2c(=O)c(Oc3ccccc3F)c(C)oc2c(CN(C)C)c1O
InChIKey: LIKRPCBMOHAHGJ-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 371.41, ALogP 4.36, HBA 5, HBD 1, PSA 62.91, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(N(C)C)cc2)cc1C1C2C=CCC(C)C2C(=O)N1Cc1ccccc1
InChIKey: UAFSDYKACDJYMW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466.63, ALogP 6.34, HBA 3, HBD 0, PSA 32.78, QED 0.4
Compound (SMILES): O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: LKVRUAHOVWEHOG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.57, ALogP 4.23, HBA 5, HBD 0, PSA 45.67, QED 0.63
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2Br)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: DUCWLUDPAJVZNW-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 479.35, ALogP 3.78, HBA 5, HBD 1, PSA 88.85, QED 0.62
Compound (SMILES): CC1CCCCN1C(=O)CCS(=O)(=O)c1cccc2nonc12
InChIKey: CZBQLAOONYAMGT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.4, ALogP 1.79, HBA 6, HBD 0, PSA 93.37, QED 0.84
Compound (SMILES): COc1ccccc1C(=O)NCc1nnnn1-c1ccc(C)c(C)c1
InChIKey: MCJHFHOGRVMKOS-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.38, ALogP 2.22, HBA 6, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): Cc1c(C(=O)NNc2cc(=O)n(C)c(=O)n2C)cccc1[N+](=O)[O-]
InChIKey: UKOAOIBWMNXDSC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.3, ALogP 0.06, HBA 8, HBD 2, PSA 128.27, QED 0.6
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: XQCSLUPAGUKJLX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.45, ALogP 4.39, HBA 6, HBD 1, PSA 99.29, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CCc3ccccc3)c2=N)cc1
InChIKey: OUQGVOXGDLXHCF-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 3751 nM (pChEMBL 5.429999828338623)
Descriptors: MW 470.55, ALogP 3.51, HBA 7, HBD 1, PSA 97.29, QED 0.4
Compound (SMILES): O=C(CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccccc1F
InChIKey: WNHSXLBENOQYAO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.52, ALogP 3.27, HBA 4, HBD 1, PSA 71.41, QED 0.63
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIKey: CDDOXDZCALGTNA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.47, ALogP 3.93, HBA 6, HBD 0, PSA 65.53, QED 0.64