lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1ccc(C)c(Cl)c1
InChIKey: KNFSUSDYHKUATK-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 386.88, ALogP 4.27, HBA 3, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): COc1ccccc1CNc1nc2ccccc2n1CCN1CCCCC1
InChIKey: SMMDROIKXKFOOU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.49, ALogP 4.14, HBA 5, HBD 1, PSA 42.32, QED 0.68
Compound (SMILES): C=C1C(C(=O)Nc2ccc(OC)cc2)C1C(=O)Nc1ccc(OC)cc1
InChIKey: KOCYPWMJMMKXKE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.39, ALogP 3.08, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): CC(C)C(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: SNKISUFDMOGMKV-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 336.39, ALogP 2.8, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccccc2Br)o1
InChIKey: QEKJWVLLYXEGCP-WQLSENKSSA-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 332.15, ALogP 4.03, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): COc1cc2[nH]c(=S)n(C3CC3)c(=O)c2cc1OC
InChIKey: BOMHESKRRZZQFW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.33, ALogP 2.41, HBA 5, HBD 1, PSA 56.25, QED 0.88
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)NNC(=O)Cc3ccccc3)CC2)n1
InChIKey: AHPPTNITFARZSH-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 367.45, ALogP 1.7, HBA 5, HBD 2, PSA 87.22, QED 0.8
Compound (SMILES): N#Cc1c2n(c3c(=O)n(Cc4ccccc4Cl)cnc13)CCCCC2
InChIKey: BLKOYZFXPHZLKO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.83, ALogP 3.5, HBA 5, HBD 0, PSA 63.61, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1Cl
InChIKey: ODJLRXBNFLFJCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.83, ALogP 2.73, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CCOC(=O)c1sc2nc(NC(=O)C3CC3)sc2c1C
InChIKey: SBDLWCVMMBOFFN-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 310.4, ALogP 3.19, HBA 6, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: SHMZNOXQGMYZKM-WJDWOHSUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.8, ALogP 3.5, HBA 5, HBD 1, PSA 97.48, QED 0.31
Compound (SMILES): Cc1cc(OC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c(O)n1
InChIKey: NSXLIEUDHCRWKF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.34, ALogP 3.52, HBA 6, HBD 1, PSA 102.56, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(C)c3c(n2)CCC3)cc1
InChIKey: PKTWTIUQGLTAOA-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 288.37, ALogP 2.41, HBA 4, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N(Cc1cccs1)Cc1ccccc1Cl
InChIKey: JLWQMDCZXIIZGY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.89, ALogP 5.35, HBA 4, HBD 0, PSA 50.52, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(-c2csc(-c3cccnc3)n2)cc1)N1CCCCC1
InChIKey: DORUKQXMAKRFRF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.51, ALogP 4.05, HBA 5, HBD 0, PSA 63.16, QED 0.68
Compound (SMILES): CSc1cccc(NC(=S)N2CCCN(Cc3cccc(Cl)c3)C2)c1
InChIKey: FTODNNJQFPXFFV-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 391.99, ALogP 4.92, HBA 3, HBD 1, PSA 18.51, QED 0.59
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccccc2NCCO)c(C)n1CC1CCCO1
InChIKey: WTCOHTFSBHSESI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.48, ALogP 2.73, HBA 7, HBD 2, PSA 89.79, QED 0.5
Compound (SMILES): COc1cccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)c1
InChIKey: UIFJFUGADRJPRR-JXMROGBWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.38, ALogP 3.36, HBA 3, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccccc1
InChIKey: RRDKICRJLYIOHP-DHZHZOJOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.76, ALogP 3.54, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCN(CC)CCN=C(S)Nc1ccc2nc(N3CCCC3)cc(C)c2c1
InChIKey: OIWVPWJASBFTOV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 385.58, ALogP 4.18, HBA 4, HBD 2, PSA 43.76, QED 0.43
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COC(=O)CCc1nc(O)c2ccccc2n1
InChIKey: HHKIXRJLSXZGIO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.43, ALogP 2.79, HBA 6, HBD 1, PSA 92.62, QED 0.67
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1nc[nH]n1
InChIKey: YKGHTVVZVCJRDQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.69, ALogP 1.43, HBA 3, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): COc1ccc(Cn2cnc3c4cc(F)ccc4n(C)c3c2=O)cc1
InChIKey: XNAXFTQQKDNMNB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.35, ALogP 3.08, HBA 5, HBD 0, PSA 49.05, QED 0.58
Compound (SMILES): Cc1cccc(-c2noc(Cc3ccc(Cl)cc3)n2)c1
InChIKey: KOPQASWKMJJGQE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.75, ALogP 4.29, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)COc2cccc(Oc3ccccc3)c2)no1
InChIKey: YBZYVECRCAZMIL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.34, ALogP 3.79, HBA 5, HBD 1, PSA 73.59, QED 0.75
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2)n1)N1CCCC1
InChIKey: YWMZXRMVTLYECI-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 449.6, ALogP 2.8, HBA 6, HBD 2, PSA 108.05, QED 0.63
Compound (SMILES): O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2n1
InChIKey: WAIMGNFIBRDSPY-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 308.29, ALogP 3.5, HBA 5, HBD 0, PSA 82.33, QED 0.42
Compound (SMILES): CCn1c(=N)c(C(=O)NC)cc2c(=O)n3cccc(C)c3nc21
InChIKey: NQBGFGFQNAOPIR-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 311.35, ALogP 0.82, HBA 6, HBD 2, PSA 92.25, QED 0.69
Compound (SMILES): C=CCNc1nc(N2CCCCC2)c(C#N)c2c1CN(Cc1ccccc1)CC2
InChIKey: FEPLCODWFOEWGR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.53, ALogP 4.1, HBA 5, HBD 1, PSA 55.19, QED 0.76
Compound (SMILES): CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1
InChIKey: RCFCRWKFLPHHBZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.41, ALogP 4.43, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): COC(=O)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1
InChIKey: ZEBMGVNYYPHDAE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 533.63, ALogP 4.6, HBA 7, HBD 1, PSA 105.67, QED 0.36
Compound (SMILES): O=C(NC(=S)NCCO)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: XBFLDUCVEVHSFI-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 366.45, ALogP 2.14, HBA 5, HBD 3, PSA 79.18, QED 0.6
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N3c4ccccc4Sc4ccccc43)nnc2-c2ccncc2)cc1
InChIKey: LFLCOLZNQCJNHF-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 507.64, ALogP 6.56, HBA 7, HBD 0, PSA 63.91, QED 0.25
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2cccs2)c1
InChIKey: NEWJTWZTMLBHQD-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.53, ALogP 2.97, HBA 6, HBD 1, PSA 92.78, QED 0.5
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(N2C(=O)CCCC2=O)C1=O
InChIKey: UCWPRGDVJWQHLF-XFXZXTDPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.43, ALogP 2.35, HBA 6, HBD 0, PSA 66.92, QED 0.47
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1
InChIKey: ZEFIDGGKMGCFDD-XDHOZWIPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.39, ALogP 3.41, HBA 4, HBD 2, PSA 91.64, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1/C=C(\C#N)C(N)=O
InChIKey: ARWUPVNRNOJYFE-XBXARRHUSA-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 236.66, ALogP 1.74, HBA 3, HBD 1, PSA 76.11, QED 0.64
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: IHFRMPQCHQYRCA-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 462.48, ALogP 0.42, HBA 7, HBD 2, PSA 147.95, QED 0.33
Compound (SMILES): N#C/C(=C\c1ccco1)c1nc2ccccc2s1
InChIKey: DBIXCVADFDLNNY-CSKARUKUSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.3, ALogP 3.95, HBA 4, HBD 0, PSA 49.82, QED 0.65
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4cccc(Cl)c4)on3)n2)cc1
InChIKey: FXVNVFCPYOLSDI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.85, ALogP 4.8, HBA 5, HBD 1, PSA 72.95, QED 0.53
Compound (SMILES): CCn1c(=O)n(CC(=O)N2CC(C)CC(C)C2)c(=O)c2ccccc21
InChIKey: YBDZYFOOXNJXPY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.43, ALogP 1.69, HBA 5, HBD 0, PSA 64.31, QED 0.85
Compound (SMILES): CCSC1=N/C(=C\c2ccccc2)C(=O)N1
InChIKey: NOBLHNZMOKWDBT-NTMALXAHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.31, ALogP 2.27, HBA 3, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): Cc1cc2nc(CCN3CCOCC3)n(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2cc1C
InChIKey: BMQZVVNWOMHPAM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.62, ALogP 4.06, HBA 6, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCc2ccccn2)cc1
InChIKey: CTPCNZHBNPAZSS-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 25236.6 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.47, ALogP 2.08, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CCc1cccc2c(-c3csc(NCCOC)n3)c[nH]c12
InChIKey: DBCHIJGLXLMNRL-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 6339.1 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.42, ALogP 3.91, HBA 4, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): CCc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: VHPGHLVFQSUUBF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 429.54, ALogP 2.41, HBA 5, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): Cc1ccccc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: YDXRZROKVHJODW-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 491.64, ALogP 2.58, HBA 7, HBD 1, PSA 88.18, QED 0.6
Compound (SMILES): CCCOc1ccc(Oc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: WLCQUWVZNNLVQQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.41, ALogP 5.27, HBA 5, HBD 0, PSA 57.13, QED 0.47
Compound (SMILES): COc1ccc(Cl)c(NC(=O)Nc2c(C)n(-c3ccccc3)c(=O)n2C)c1
InChIKey: RLNFFDPZAZFRAW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.84, ALogP 3.79, HBA 5, HBD 2, PSA 77.29, QED 0.72
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc4ccccc4n3)cc2s1
InChIKey: RNPNOUBNSWFJSL-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 319.39, ALogP 4.41, HBA 4, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4cc(Br)c[nH]c-4n3)cc2)nc(C)n1
InChIKey: QFQBOCPWVOZXHL-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 548.45, ALogP 3.61, HBA 8, HBD 3, PSA 142.62, QED 0.3
Compound (SMILES): Cc1c(C(=O)N2c3ccccc3Sc3ccccc32)cccc1[N+](=O)[O-]
InChIKey: XGZUSYYQWMJAQD-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 362.41, ALogP 5.35, HBA 4, HBD 0, PSA 63.45, QED 0.46
Compound (SMILES): CN1C(=O)C(O)(CC(=O)c2ccncc2)c2ccccc21
InChIKey: XUIAUYKSLVYHGP-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 282.3, ALogP 1.52, HBA 4, HBD 1, PSA 70.5, QED 0.87
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2Cl)CC1)Nc1cccc(Cl)c1
InChIKey: JNAIIZLBAXRHNN-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 25386 nM (pChEMBL 4.590000152587891)
Descriptors: MW 392.33, ALogP 5.03, HBA 2, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc(Br)cc1
InChIKey: QEAJTIGPXHWSEY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.22, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)c(C)n1C
InChIKey: FZRZNSHZIFQMQW-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 378.43, ALogP 2.47, HBA 4, HBD 2, PSA 87.2, QED 0.53
Compound (SMILES): CCN(C(=O)COC(=O)c1cc(O)nc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: HEUXNBUENLULMX-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 392.43, ALogP 1.13, HBA 7, HBD 1, PSA 113.87, QED 0.76
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N(C)C4CCCCC4)oc3nc2c1
InChIKey: UUKICOJJRWJNBA-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.41, ALogP 4.69, HBA 3, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): COc1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: SZNQRLOVTBRQIM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 296.28, ALogP 3.14, HBA 6, HBD 0, PSA 66.61, QED 0.74
Compound (SMILES): CC1CCCC(NC(=O)CSC2=NCCS2)C1C
InChIKey: IITHXNAKYCELDI-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 286.47, ALogP 2.76, HBA 4, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: BAVFJXSWCUMKDI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.5, ALogP 3.71, HBA 7, HBD 1, PSA 73.47, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCc2ccccn2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: YYSCGAIVSPSGEB-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 471.54, ALogP 2.59, HBA 7, HBD 1, PSA 110.97, QED 0.61
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NCCCc3ccccc3)no2)c(Cl)c1
InChIKey: IQERHYQIKLFPEM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.86, ALogP 4.28, HBA 5, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)CCCc1c[nH]c2ccccc12
InChIKey: MVZJXACMNGRZMA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.43, ALogP 2.66, HBA 4, HBD 3, PSA 100.29, QED 0.69
Compound (SMILES): Cl.Clc1cccc(Cl)c1CNCCCSc1ncccn1
InChIKey: JKNNJKJKXACWIB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.27, ALogP 4.06, HBA 4, HBD 1, PSA 37.81, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1N1CC(C)(C)C1=O
InChIKey: GSARHOGJQDXWIO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 223.7, ALogP 3.02, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): COCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1cccc(Oc2ccccc2)c1
InChIKey: UDRSZWHWQPQEBK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.43, ALogP 4.3, HBA 6, HBD 1, PSA 89.21, QED 0.55
Compound (SMILES): Sc1nnc(C2CCCCC2)n1Cc1ccccc1
InChIKey: XILSEGNRZUYELB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 273.4, ALogP 3.66, HBA 4, HBD 1, PSA 30.71, QED 0.87
Compound (SMILES): CCCSc1sc(C(=O)OC)c(-c2cccs2)c1C#N
InChIKey: WACFWDWKFWNTQR-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 323.46, ALogP 4.64, HBA 6, HBD 0, PSA 50.09, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(NC(=O)C2CC2)cc1
InChIKey: NWGMMNNPEZGBQM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.33, ALogP 2.99, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): COc1cc(C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc(OC)c1OC
InChIKey: ILTWUUDBGOJLLX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425.31, ALogP 3.98, HBA 5, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): COC(=O)c1cc(=O)nc2sc3ccccc3n12
InChIKey: PMMSVWGUTOEEIB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.27, ALogP 1.7, HBA 6, HBD 0, PSA 60.67, QED 0.62
Compound (SMILES): CCc1ccc(CN(C)CC(O)COc2cccc3ccccc23)cc1
InChIKey: YZFWDYAPPWGHIE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 349.47, ALogP 4.27, HBA 3, HBD 1, PSA 32.7, QED 0.66
Compound (SMILES): Clc1ccc(-c2nsc(N3CCOCC3)n2)c(Cl)c1
InChIKey: KQJUESUEAGJTKI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.21, ALogP 3.35, HBA 5, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): CCc1cccc2c(N=O)c(O)[nH]c12
InChIKey: GKGOMCKKSTWWHG-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 190.2, ALogP 2.83, HBA 3, HBD 2, PSA 65.45, QED 0.71
Compound (SMILES): Cc1ccc(SCCC(=O)Nc2cc(C)on2)cc1
InChIKey: HOSWUUUSFVUOQS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 276.36, ALogP 3.41, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: WUZBHFVSOTXJPF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 318.38, ALogP 3.93, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C(COc1ccccc1)NC(=S)Nc1cccc2cc(O)ccc12
InChIKey: MWSSLKXCJLNWLP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.42, ALogP 3.44, HBA 4, HBD 3, PSA 70.59, QED 0.63
Compound (SMILES): CN1CCN(C(=O)c2ccccc2NC(=O)C(C)(C)C)CC1
InChIKey: JGNXFEFRLGUUCI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 303.41, ALogP 2.06, HBA 3, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)NCc1ccc2c(c1)OCO2
InChIKey: ZYXDSNXHXUPSBQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.42, ALogP 3.23, HBA 5, HBD 1, PSA 73.86, QED 0.76
Compound (SMILES): NC(=O)COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1
InChIKey: KZSCPAPLETYBHY-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 375.83, ALogP 4.02, HBA 5, HBD 1, PSA 82.53, QED 0.52
Compound (SMILES): CC(C)CC(=O)N(c1nnc(-c2cccnc2)s1)C1CCCC1
InChIKey: HJGNUWKUBYYUBB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 330.46, ALogP 3.92, HBA 5, HBD 0, PSA 58.98, QED 0.83
Compound (SMILES): CCCn1nnnc1SCC(=O)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: CEEAYTKWASDFCC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.44, ALogP 2.66, HBA 8, HBD 2, PSA 114.94, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccsn1
InChIKey: QUXUGDNWGMTAEL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.7, ALogP 3.05, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccccc1C(=O)O
InChIKey: DTDMYFUZEMKFOK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.33, ALogP 3.72, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CCCn1c(SCc2cc(O)nc3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: OVWVFAYSAYKGFV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.49, ALogP 2.39, HBA 9, HBD 1, PSA 94.94, QED 0.51
Compound (SMILES): Cl.O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NCc1ccco1
InChIKey: KHFYHRBYPFLBTD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.39, ALogP 2.12, HBA 6, HBD 1, PSA 76.19, QED 0.76
Compound (SMILES): Cc1c(NC(=O)OC(C)C)sc(=S)n1C
InChIKey: YEQPLFGAFKLGFG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.36, ALogP 3.08, HBA 5, HBD 1, PSA 43.26, QED 0.82
Compound (SMILES): Cc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2CCO)o1
InChIKey: ISZBPQXORGYBRT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.47, ALogP 3.14, HBA 4, HBD 2, PSA 55.64, QED 0.71
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)o1
InChIKey: AWIQLNJJJABDAX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 434.5, ALogP 3.22, HBA 7, HBD 1, PSA 91.81, QED 0.57
Compound (SMILES): CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2NC1=O
InChIKey: OZOSDIFPZAXAHM-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 488.51, ALogP 4.21, HBA 6, HBD 2, PSA 101.57, QED 0.61
Compound (SMILES): CC(=O)c1cc2c(=O)c3cc(C)ccc3oc2nc1C
InChIKey: XUDCPGKZAWCMIA-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 267.28, ALogP 3.16, HBA 4, HBD 0, PSA 60.17, QED 0.5
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)Nc1ccc(Cl)cc1)C(N)=O
InChIKey: FEBUOIYLPGUNSJ-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 363.74, ALogP 2.54, HBA 5, HBD 3, PSA 119.75, QED 0.61
Compound (SMILES): OC(c1nnc(-c2ccccc2)o1)c1cccs1
InChIKey: OTYYVUDRHQDNBY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 258.3, ALogP 2.88, HBA 5, HBD 1, PSA 59.15, QED 0.78