lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Oc1ccc(-c2csc(Nc3cccc(C)n3)n2)cc1
InChIKey: YWLPLYMUDUAYAV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.39, ALogP 4.18, HBA 6, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccccc1Oc1ccccc1
InChIKey: IWDJLBNYBVTOOZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.38, ALogP 3.55, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)c1ccncc1
InChIKey: IKXOOUFSSVOOGI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.38, ALogP 3.01, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)cc1O)NC(=O)C1CCCCC1
InChIKey: XYMIIYAZBBWCOA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.78, ALogP 2.43, HBA 5, HBD 2, PSA 92.7, QED 0.82
Compound (SMILES): COCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: VHZQBVVTJRRHBV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.52, ALogP 0.41, HBA 10, HBD 0, PSA 86.76, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC(=O)CSc2ncccc2C(=O)O)cc1
InChIKey: URYSPTUDWAIFMP-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 330.37, ALogP 2.14, HBA 5, HBD 2, PSA 96.36, QED 0.82
Compound (SMILES): CCOC(=O)CCP(=O)(O)C(C)(O)c1ccccc1
InChIKey: XWOKXJJHHADHPF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 286.26, ALogP 2.08, HBA 4, HBD 2, PSA 83.83, QED 0.62
Compound (SMILES): Cc1nn(C(C)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)cc1Cl
InChIKey: FTBJSGFGEYXEHS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 498.98, ALogP 0.46, HBA 11, HBD 2, PSA 148.13, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Cl)cc1
InChIKey: XSDITXCWBVNDQG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.83, ALogP 3.04, HBA 5, HBD 2, PSA 101.05, QED 0.73
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1ccco1
InChIKey: HGAGCGAWCAAFKO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.28, ALogP 2.28, HBA 4, HBD 2, PSA 84.23, QED 0.89
Compound (SMILES): O=C(Nc1ccc(SC(F)F)cc1)c1cccc2nc3ccccc3nc12
InChIKey: ITABCNGPAMUYCL-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 381.41, ALogP 5.35, HBA 4, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): Cc1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: XNYMRFXNQINRFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B (unknown origin) expressed in CHOK1 cells assessed as inhibition of agonist-induced effect preincubated for 60 mins at 37 degC followed by 15 mins incubation at room temperature and subsequent agonist addition measured for 100 secs by fluorescence assay
Measurement: IC50 = 459.4 nM (pChEMBL 6.340000152587891)
Descriptors: MW 271.37, ALogP 2.34, HBA 5, HBD 3, PSA 74.8, QED 0.73
Compound (SMILES): Cc1cc(OCCn2cnc3ccccc3c2=O)cc(C(C)C)c1
InChIKey: UPVXOCYKTZVERT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.41, ALogP 3.91, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): COC(=O)Cc1c[nH]c2cccc(OCC(O)CN(Cc3ccc([N+](=O)[O-])cc3)C(C)(C)C)c12.Cl
InChIKey: UTCARJRXBUSOJY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.54, ALogP 3.83, HBA 7, HBD 2, PSA 117.93, QED 0.26
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C\c1ccco1
InChIKey: ZGIGSXLLYRZRLX-NCEJDAPFSA-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 322.32, ALogP 3.34, HBA 4, HBD 1, PSA 83.11, QED 0.88
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIKey: AGEVFDPCVCSAAH-BUEREQSYSA-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 488.54, ALogP 3.17, HBA 4, HBD 3, PSA 122.81, QED 0.46
Compound (SMILES): COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1
InChIKey: CTEYJPBRSJMGJU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.58, ALogP 6.18, HBA 6, HBD 1, PSA 60.45, QED 0.25
Compound (SMILES): COCCCn1cc(C(=O)c2cc(OC)ccc2OCC(=O)Nc2cc(C)on2)cc(C#N)c1=O
InChIKey: WKBMJLABMRWBRG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 480.48, ALogP 2.31, HBA 10, HBD 1, PSA 145.68, QED 0.32
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc2ccccc2s1
InChIKey: LAUCQSIYPKATCA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.46, ALogP 3.61, HBA 7, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccc(Br)cc1
InChIKey: WKYFQYDZCBXJCQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 527.46, ALogP 3.88, HBA 7, HBD 1, PSA 115.78, QED 0.44
Compound (SMILES): CCOC(=O)c1sc2ncn(CC(=O)N(CC)CC)c(=O)c2c1C
InChIKey: FDPOCVHLAWRGHX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.43, ALogP 1.81, HBA 7, HBD 0, PSA 81.5, QED 0.74
Compound (SMILES): CCOc1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: GCXWAEJLLFKQFQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  1090 nM (pChEMBL 5.9629998207092285)
Descriptors: MW 269.34, ALogP 3.06, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2cccc3ccccc23)[nH]n1
InChIKey: KICCTNVHWVLFLA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 460.29, ALogP 6.1, HBA 4, HBD 3, PSA 106.49, QED 0.28
Compound (SMILES): C=CCN1C(=O)CN=C1Nc1ccc(OC)cc1OC.Cl
InChIKey: SBIQFPLMUASGFO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.31, ALogP 1.5, HBA 5, HBD 1, PSA 63.16, QED 0.83
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCc1ccc(Br)cc1
InChIKey: TVBBILHEBVOBCH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.41, ALogP 5.06, HBA 5, HBD 0, PSA 63.68, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCCC2)c2ccccc23)cc1
InChIKey: QZUKQFPYPKDEJO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.5, ALogP 3.41, HBA 7, HBD 0, PSA 80.46, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CNC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: XZINQYDUUFYKSR-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.38, ALogP 1.13, HBA 6, HBD 1, PSA 109.85, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)Cc2c(C)c3ccc(O)c(C)c3oc2=O)cc1OC
InChIKey: KRTHPMQDKOHITR-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 411.45, ALogP 3.03, HBA 6, HBD 2, PSA 98, QED 0.58
Compound (SMILES): CCCCN(C)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2
InChIKey: BQERZABQJLONTO-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 415.35, ALogP 3.17, HBA 3, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2C)c1
InChIKey: WLHMDQWVJUHDKN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.52, ALogP 2.86, HBA 5, HBD 0, PSA 62.32, QED 0.74
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1
InChIKey: WBLRALFUYNJDMQ-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 475.57, ALogP 1.74, HBA 7, HBD 0, PSA 105.99, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(C)C.O=CO
InChIKey: LOVNBMQBQUNHMO-OOAIBONUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.5, ALogP 1.47, HBA 5, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): N=C(NOC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1
InChIKey: XRFDZKJRFNOXPU-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 361.43, ALogP 4.96, HBA 4, HBD 2, PSA 65.42, QED 0.37
Compound (SMILES): CCCOc1ccc(NC(=O)C2CC(=O)N3CCCN=C3S2)cc1
InChIKey: BGBVXEDRBCZGAM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.44, ALogP 2.51, HBA 5, HBD 1, PSA 71, QED 0.89
Compound (SMILES): CN(c1ccccc1C(=O)Nc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIKey: OQVWVNFEVDHXHB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.38, ALogP 2.06, HBA 5, HBD 1, PSA 84.94, QED 0.91
Compound (SMILES): Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl
InChIKey: VZVNOKJPIFLWJQ-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 385.9, ALogP 3.13, HBA 6, HBD 2, PSA 71.84, QED 0.75
Compound (SMILES): Cc1ccc2c3c1C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)Oc2cc(O)ccc21
InChIKey: OMOPLUHUKHTSKG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.47, ALogP 3.71, HBA 5, HBD 2, PSA 99.58, QED 0.7
Compound (SMILES): COCCCNC(=O)/C(C#N)=C/c1ccc(F)cc1
InChIKey: JMMAPODVTXCPNJ-FMIVXFBMSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.28, ALogP 1.89, HBA 3, HBD 1, PSA 62.12, QED 0.48
Compound (SMILES): COc1ccc(-c2nc(O)c3cc(N4CCCC4)ccc3n2)cc1OC
InChIKey: MJWUESTWVSDUFE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.41, ALogP 3.62, HBA 6, HBD 1, PSA 67.71, QED 0.77
Compound (SMILES): CCCc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1
InChIKey: YQNBQMFZMINWEA-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 388.5, ALogP 1.95, HBA 7, HBD 1, PSA 91.32, QED 0.78
Compound (SMILES): CCOc1ccc(N/C=C2\C(=O)N(CCc3ccccc3)C(=O)C(C#N)=C2C)cc1
InChIKey: KQFRDXBUHDFETE-JWGURIENSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 401.47, ALogP 3.83, HBA 5, HBD 1, PSA 82.43, QED 0.56
Compound (SMILES): CCOc1ccccc1N=C(S)NC1CCCCC1
InChIKey: CUUDOECMUOESMY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.42, ALogP 3.92, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CSc1ccccc1NC(=O)c1ccc(C)o1
InChIKey: UPLBRSHRZGEKMR-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 247.32, ALogP 3.56, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): NC(=O)C1CCCN(C(=O)Nc2cccc3ccccc23)C1
InChIKey: FMARMUWIFYJZQJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.36, ALogP 2.57, HBA 2, HBD 2, PSA 75.43, QED 0.89
Compound (SMILES): Clc1ccc(CSc2cn3c(n2)CCC3)cc1
InChIKey: UDPSJSXSZKJVPM-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 264.78, ALogP 3.78, HBA 3, HBD 0, PSA 17.82, QED 0.79
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: BQDQKNZVQXKNEG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.38, ALogP 3.42, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1ccccc1Nc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)s1
InChIKey: LEWCAOLANMHMOP-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 446.51, ALogP 2.03, HBA 11, HBD 3, PSA 144.99, QED 0.35
Compound (SMILES): N#CCSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccccc1
InChIKey: GXOMXSLTUUPANG-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 392.48, ALogP 2.76, HBA 6, HBD 1, PSA 87.78, QED 0.47
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: VNXZYZVANPQWRH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.28, ALogP 2.99, HBA 4, HBD 1, PSA 85.23, QED 0.53
Compound (SMILES): CCC(C(=O)Nc1ccccc1C(=O)OC)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O
InChIKey: ONLNGTBEOKXIAJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.53, ALogP 3.88, HBA 8, HBD 1, PSA 108.11, QED 0.43
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)CNC(=O)c1cccc(F)c1
InChIKey: XDCXZYVZIJNBHA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.39, ALogP 1.79, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): O=C(CC1Oc2ccccc2NC1=O)NCCCN1CCCCCC1
InChIKey: VBOAUTLPFHJQAH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.44, ALogP 2.16, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CCS(=O)(=O)N=C(N)c1ccccc1
InChIKey: JYOAURHPZYFORV-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 212.27, ALogP 0.74, HBA 2, HBD 1, PSA 72.52, QED 0.59
Compound (SMILES): Cc1ccc2occ(CC(=O)Nc3nnc(C(C)C)s3)c2c1
InChIKey: MUKUNHPBZUNBPD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.4, ALogP 3.9, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIKey: ADGFNVSWMNRFHL-FMIVXFBMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 3.26, HBA 4, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2sc3nc(CCl)nc(O)c3c2C)c(C)c1
InChIKey: SVSVSNSBIGOVPL-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 361.85, ALogP 4.31, HBA 5, HBD 2, PSA 75.11, QED 0.68
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCOCC1
InChIKey: YMQFPVYUBLHIRU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.39, ALogP 3.01, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(CC3CCN(C)CC3)c2n1
InChIKey: AKVAYBUBTZSOEZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.59, ALogP 4.89, HBA 6, HBD 1, PSA 58.87, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)C(C)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: BGUFMGGQGMOYJQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.84, ALogP 2.65, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)NCc1ccccn1
InChIKey: ZXYNOTDPMIKKJS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.35, ALogP 2.51, HBA 3, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: AFJVMYCLBGOHRA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67529 nM (pChEMBL 4.171000003814697)
Descriptors: MW 468.42, ALogP 4.24, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CC(=O)CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1
InChIKey: NJVSEWHVZGHGCK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 397.48, ALogP 1.83, HBA 8, HBD 0, PSA 102.6, QED 0.65
Compound (SMILES): COc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2ccco2)cc1OC
InChIKey: JNSBFCZDBLLFKX-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 553.59, ALogP 3.23, HBA 7, HBD 2, PSA 119.34, QED 0.35
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
InChIKey: NLDDIDHKNGANKT-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 471.37, ALogP 2.47, HBA 6, HBD 1, PSA 88.85, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(N)(=O)=O)ccc1-2
InChIKey: AAUWIESHYVTZBJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.38, ALogP 0.19, HBA 6, HBD 3, PSA 152.91, QED 0.44
Compound (SMILES): CC1CCN(Cc2ccc(NC(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)cc2)CC1
InChIKey: GJJFKEYOWCANIT-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 464.64, ALogP 4.42, HBA 7, HBD 1, PSA 66.29, QED 0.59
Compound (SMILES): O=C(c1c(Cl)cccc1Cl)N1CCCCCC1
InChIKey: IRDDDZSVZDWIIT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.18, ALogP 4.01, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1F
InChIKey: CCIBRPFZGGFUFR-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 243.24, ALogP 2.54, HBA 4, HBD 0, PSA 39.42, QED 0.69
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4nc5ccccc5[nH]4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IDPVFTFXYCILAE-ITNKIYFISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 627.75, ALogP 5.22, HBA 6, HBD 1, PSA 100.53, QED 0.25
Compound (SMILES): Cc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: IQEXTWUYUZIZAL-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 448.55, ALogP 3.23, HBA 8, HBD 0, PSA 80.29, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1C
InChIKey: PQWWRKBSOTVRCA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.35, ALogP 3.09, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CCC(C)NC(=O)CSc1nnc(O)n1CCc1ccccc1
InChIKey: BYTIIUMTZUGDHR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.45, ALogP 2.23, HBA 6, HBD 2, PSA 80.04, QED 0.72
Compound (SMILES): CCC1CSC(Nc2ccc(C(=O)/C=C/c3ccc(Br)cc3)cc2)=N1
InChIKey: STTCHIFAKPRKIP-LFYBBSHMSA-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 415.36, ALogP 5.64, HBA 4, HBD 1, PSA 41.46, QED 0.51
Compound (SMILES): COC(=O)C1CCN(CCCOc2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1
InChIKey: JDFGIAMGXCGAPW-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 496.61, ALogP 3.57, HBA 8, HBD 0, PSA 88.39, QED 0.21
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc(Br)o1
InChIKey: PPZHOLGEVVBSFM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.17, ALogP 3.4, HBA 2, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): COc1cccc(C2C(C(C)=O)=C(O)C(=O)N2CCNCCO)c1
InChIKey: FCWFEKSKGCQIQF-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 334.37, ALogP 0.56, HBA 6, HBD 3, PSA 99.1, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NC1CCCC1
InChIKey: CTROEHUSTJNDRF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.81, ALogP 3.8, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2
InChIKey: VWYPUMCAQAMYSF-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 = 47735 nM (pChEMBL 4.320000171661377)
Descriptors: MW 290.37, ALogP 4.11, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): COCC(=O)Nc1nnc(CCc2ccccc2)s1
InChIKey: QNYHWPSJFIPXKN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.35, ALogP 1.91, HBA 5, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(OC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIKey: GXNRNKXRDOJRIL-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 524.57, ALogP 5.45, HBA 6, HBD 2, PSA 102.96, QED 0.27
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)NCC1CCCCC1
InChIKey: KWQSNWNWCQKYNG-MDZDMXLPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.25, ALogP 4.16, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1
InChIKey: VJKSRJBBNMRYIG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.58, ALogP 3.47, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CCOc1ccc(-c2csc3ncn(-c4ccc(OC)cc4)c(=O)c23)cc1
InChIKey: AOUXHAWIJPBGJT-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 378.45, ALogP 4.52, HBA 6, HBD 0, PSA 53.35, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)n(-c3ccc(C)cc3)c(=O)c2C#N)cc1
InChIKey: YUJRWSCKJBEFLY-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 340.39, ALogP 3.45, HBA 5, HBD 1, PSA 95.6, QED 0.77
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)Nc2ccc3nsnc3c2)C1
InChIKey: GKHGOJZTQYPHKO-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.47, ALogP 2.8, HBA 5, HBD 1, PSA 78.43, QED 0.91
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c(C)o1
InChIKey: HDVUIZWFWYMTQL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 118000 nM (pChEMBL 3.930000066757202)
Descriptors: MW 275.26, ALogP 2.55, HBA 4, HBD 3, PSA 99.77, QED 0.75
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C
InChIKey: ZIZJJSSZHGBCBF-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 397.88, ALogP 2.26, HBA 5, HBD 1, PSA 80.64, QED 0.86