lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c2c1C=CCC2
InChIKey: DBKSBBHYRBMHSZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 476.52, ALogP 4.14, HBA 6, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): C/C=C(\C)CN1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1
InChIKey: GTYHEMKHOORBGB-JFQJCAQQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 379.5, ALogP 3.82, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): CC(C)Cc1cc(C(=O)N2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)[nH]n1
InChIKey: LOMFJIBDMVPVJU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.58, ALogP 2.55, HBA 4, HBD 1, PSA 72.54, QED 0.8
Compound (SMILES): O=C1/C(=C/c2cccnc2)N=C2CCCCCN12
InChIKey: CLQBORRXFVAWIQ-XFXZXTDPSA-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 241.29, ALogP 2.24, HBA 3, HBD 0, PSA 45.56, QED 0.71
Compound (SMILES): N=C(NOC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccn1
InChIKey: DZSJTKYSFWMKCW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.32, ALogP 1.14, HBA 6, HBD 2, PSA 112.45, QED 0.37
Compound (SMILES): O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])o1
InChIKey: JTSHWMMAMWXDRW-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 457.85, ALogP 1.53, HBA 8, HBD 0, PSA 140.27, QED 0.36
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1(NC(=O)C2CCC(=O)N2)CCCCC1
InChIKey: GJVIITRSWDHSAI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 357.45, ALogP 2.34, HBA 3, HBD 3, PSA 87.3, QED 0.77
Compound (SMILES): O=C1CC(c2cccs2)c2cc3c(cc2N1)OCO3
InChIKey: MKFHVKKZYJCGRL-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 273.31, ALogP 2.95, HBA 4, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2cccs2)n1
InChIKey: WOQRAAVIMCZOPI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.4, ALogP 3.48, HBA 6, HBD 2, PSA 108.01, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)C(NCC2CCCCC2)c2ccccc2)c1.O=C(O)C(=O)O
InChIKey: FZAKJNBYZUGBDD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.48, ALogP 4.54, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): CCCC(C)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(C)CCC
InChIKey: XCBLYTMGZMPOQR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.56, ALogP 3.55, HBA 5, HBD 2, PSA 84.5, QED 0.41
Compound (SMILES): CC(C)(C)NCC(O)COc1c(F)cc(Br)cc1F.Cl
InChIKey: OQFHJDQEOVWZFY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.19, ALogP 2.86, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)s1)c1ccccc1
InChIKey: OJXRENGVQIIANA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.3, ALogP 3.05, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CC(=O)OC1CC[C@@]2(C)C3CC(=O)[C@]4(C)C(C(C)=O)=CCC4C3CC[C@H]2C1
InChIKey: MPXJSJVWSXWSNI-QCGLFEKZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.51, ALogP 4.27, HBA 4, HBD 0, PSA 60.44, QED 0.68
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(CNc2ccc(F)cc2)o1
InChIKey: ABUPYAZYDUYJAW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.53, ALogP 4.74, HBA 6, HBD 1, PSA 71.26, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)C(=O)Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O
InChIKey: KKIAKQNVUNEEOP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.96, ALogP 4.71, HBA 5, HBD 0, PSA 60.13, QED 0.36
Compound (SMILES): COc1ccc(N(C(C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1
InChIKey: QVXQGHVHOKZDCT-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 457.02, ALogP 3.55, HBA 5, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: ITZKCGOUDFYEAL-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 331.4, ALogP 1.99, HBA 5, HBD 1, PSA 73.1, QED 0.8
Compound (SMILES): Cc1c(C(=O)N2CCCc3ccccc32)oc2ccccc12
InChIKey: OHVUIPKVKHIXJL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.35, ALogP 4.33, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)n2oc(=O)cc2-c2ccccc2)cc1OC
InChIKey: BDHMMUHXZTUZSA-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 361.38, ALogP 2.36, HBA 7, HBD 0, PSA 87.74, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1
InChIKey: VMWSCKJVMILTSO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.45, ALogP 2.06, HBA 6, HBD 1, PSA 70.57, QED 0.7
Compound (SMILES): CC(C)CSc1nc2ccccc2[nH]1
InChIKey: BIXYBNXEZARYML-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 206.31, ALogP 3.31, HBA 2, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): CSc1ccc(S(=O)(=O)NCC(=O)OC2CCOC2=O)cc1[N+](=O)[O-]
InChIKey: YWWVMUXKEYAIMC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 390.4, ALogP 0.45, HBA 9, HBD 1, PSA 141.91, QED 0.3
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)c1
InChIKey: WMSATIJAXKQDGR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.84, ALogP 2.62, HBA 4, HBD 2, PSA 98.49, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: NIOQILOKOACYAV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 335.32, ALogP 4.03, HBA 5, HBD 1, PSA 94.36, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIKey: VALUCCBPSGDYQC-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 287.4, ALogP 3.74, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CCOc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: DYUASIRETULZHC-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 455.57, ALogP 3.79, HBA 5, HBD 0, PSA 45.25, QED 0.64
Compound (SMILES): O=C(OCCN(CCOC(=O)c1ccncc1)S(=O)(=O)c1cccs1)c1ccncc1
InChIKey: RZUKWVSHFNLHJD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.52, ALogP 2.24, HBA 9, HBD 0, PSA 115.76, QED 0.42
Compound (SMILES): COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: YAXVLOOCAXNWOG-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 522.58, ALogP 3.47, HBA 7, HBD 3, PSA 126.07, QED 0.39
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccccc2)c1NC(C)=O
InChIKey: NFYVPDIMLJWDQL-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 322.41, ALogP 3.4, HBA 6, HBD 1, PSA 60.33, QED 0.69
Compound (SMILES): O=C(Cn1cncn1)NCc1cccc(OC(F)F)c1
InChIKey: YWQNSORIOMAUKF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.25, ALogP 1.2, HBA 5, HBD 1, PSA 69.04, QED 0.86
Compound (SMILES): O=C(NC1=NCCS1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: XWCWNSCSXVWDSW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.35, ALogP 2.36, HBA 5, HBD 2, PSA 83.7, QED 0.91
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(=S)N(C(C)=O)C1c1ccccc1
InChIKey: HPWKREGPOYLQJO-FYWRMAATSA-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 318.4, ALogP 3.14, HBA 4, HBD 1, PSA 62.13, QED 0.69
Compound (SMILES): N=C(NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1nc2ccccc2o1
InChIKey: DHIFDKNHQLDJRO-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 453.46, ALogP 3.2, HBA 6, HBD 3, PSA 128.39, QED 0.24
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cc2cccs2)CC1
InChIKey: YWUSFSDLDXNEKF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.38, ALogP 2.09, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CCN(CC)C1CCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1
InChIKey: KJYLCFIPZIASKR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.64, ALogP 4.33, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccccc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: HQCFZNPEJFNWGY-UIOOFZCWSA-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 561.52, ALogP 4.71, HBA 5, HBD 1, PSA 57.17, QED 0.41
Compound (SMILES): CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CN2CCN(CC)CC2)CC1
InChIKey: YFZXJSDYRIXSFD-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 431.58, ALogP 2.05, HBA 6, HBD 0, PSA 62.32, QED 0.59
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3c2=O)cc1OC
InChIKey: OLVGUQNBDZDMTM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 548.55, ALogP 2.8, HBA 10, HBD 2, PSA 139.24, QED 0.31
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(=O)C4CCCCC4)CC3)n2)c1
InChIKey: VSSKQYMEQGMUAF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.53, ALogP 4.05, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1
InChIKey: RJPQJOIMWSGGHR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.41, ALogP 2.74, HBA 5, HBD 1, PSA 81.7, QED 0.78
Compound (SMILES): COC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1-c1ccccc1OC
InChIKey: NZWMTFAPGVSLKE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.5, ALogP 2.78, HBA 8, HBD 1, PSA 95.34, QED 0.44
Compound (SMILES): COc1cc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc(OC)c1OC
InChIKey: MOUCQHDJDZLDAS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.48, ALogP 5.39, HBA 6, HBD 1, PSA 82.82, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)C1CC(=O)NN1Cc1ccccc1
InChIKey: IGMOUVMIKURCBR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 2.73, HBA 6, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): Cc1ccc(Nc2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc3n2)c(Cl)c1
InChIKey: UPRRZFHKIZCIKI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.97, ALogP 5.36, HBA 4, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): Cc1c(NC(=O)C(CC(=O)O)NCc2ccco2)c(=O)n(-c2ccccc2)n1C
InChIKey: KIDFGGUQNFJCQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 1.65, HBA 7, HBD 3, PSA 118.5, QED 0.53
Compound (SMILES): O=C(CCSc1ccccc1)Nc1nccs1
InChIKey: ZITCBHLLULIFFC-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 264.38, ALogP 3.26, HBA 4, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NCc1ccccc1Cl
InChIKey: NZLPVUIONFDNGK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.88, ALogP 4.33, HBA 6, HBD 2, PSA 110.57, QED 0.28
Compound (SMILES): COC(=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: NHFGAHINNOYDOY-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 234.08, ALogP 2.85, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(CCC(=O)c1ccc(F)cc1)OC1CCOC1=O
InChIKey: YQHSHMSWRWZXRN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.25, ALogP 1.65, HBA 5, HBD 0, PSA 69.67, QED 0.61
Compound (SMILES): O=C(C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NNC(=O)Nc1ccccc1
InChIKey: XYBSEUAUETZXRB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.85, ALogP 4.13, HBA 4, HBD 3, PSA 86.36, QED 0.48
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1
InChIKey: OGWKCGZFUXNPDA-DKIZFLIUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): COCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21
InChIKey: CNMBUIMQPYVMBN-RGEXLXHISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.49, ALogP 3.32, HBA 4, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN=C(S)Nc3ccccc3C)c2c1
InChIKey: BMMHHMVCKXMBQZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.49, ALogP 4.73, HBA 2, HBD 3, PSA 49.41, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1
InChIKey: PJPBJALINQORAC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.79, ALogP 1.18, HBA 6, HBD 2, PSA 128.45, QED 0.6
Compound (SMILES): CC(C)(C(O)c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIKey: NFLABPXBOFAECE-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 240.22, ALogP 1.68, HBA 5, HBD 1, PSA 106.51, QED 0.64
Compound (SMILES): CC1(C)CC(N2CN(C3CCCCC3)CC2=O)CC(C)(C)N1
InChIKey: STKNVTPWQBBKIJ-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 307.48, ALogP 2.73, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cc1ccc(SCC(=O)c2ccc[nH]2)cc1
InChIKey: RMDSSTMCYBMSMA-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 231.32, ALogP 3.3, HBA 2, HBD 1, PSA 32.86, QED 0.65
Compound (SMILES): CCCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIKey: GLJBZGUCXOYIHQ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 353.27, ALogP 2.68, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): COc1cc(C(=S)N2CCCC2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C
InChIKey: OTDVMNUZTKTKRK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.97, ALogP 4.75, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CCC(=O)N3CCC4(CC3)OCCO4)n2)cc1
InChIKey: MRICJUUNLFRBNT-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 383.45, ALogP 1.97, HBA 6, HBD 0, PSA 73.66, QED 0.81
Compound (SMILES): Cc1c(CCC(=O)NCCCn2ccnc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: POMGXFJJUDSWMP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.51, ALogP 4.06, HBA 6, HBD 1, PSA 90.27, QED 0.35
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)n1
InChIKey: SNFJCWMPBJWSMM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 407.25, ALogP 2.36, HBA 7, HBD 2, PSA 97.87, QED 0.64
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCOc1cccnc1
InChIKey: GBFBXWIZYNCBMI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.54, ALogP 2.63, HBA 5, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): CCOC(=O)c1nnn(-c2nc(N3CCCC3)nc(N3CCCC3)n2)c1-c1ccccc1
InChIKey: FPRKIACDHJINIB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.5, ALogP 2.5, HBA 10, HBD 0, PSA 102.16, QED 0.54
Compound (SMILES): Cc1ccc(SCCNS(C)(=O)=O)cc1
InChIKey: UAQTUXUQFSJGKZ-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 245.37, ALogP 1.64, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccccc2Br)c1
InChIKey: ZMQCHTIMDOMTRW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.32, ALogP 3.73, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): C=CCn1c(O)c(N=NC(S)=Nc2ccccc2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: VAWFZUWSZZTPCO-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 499.62, ALogP 4.56, HBA 7, HBD 2, PSA 108.85, QED 0.17
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C\c1ccccc1
InChIKey: AXMGOWZVQOLCDR-KAMYIIQDSA-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 280.35, ALogP 3.77, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CC1CCN(C(S)=Nc2ccc(F)cc2)CC1
InChIKey: CSJXZIYTOPXCEY-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 252.36, ALogP 3.47, HBA 1, HBD 1, PSA 15.6, QED 0.46
Compound (SMILES): C#Cc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)c(C(N)=O)c2)cc1
InChIKey: AWICOESPFHCGMC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 361.45, ALogP 3.26, HBA 3, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1-c1ccccc1S(=O)(=O)C2
InChIKey: GOEKBMRMKNSNQG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 2.44, HBA 5, HBD 1, PSA 81.06, QED 0.75
Compound (SMILES): Oc1ccc(-c2nnc(S)n2-c2ccc3c(c2)OCCO3)cc1
InChIKey: LGDZXLIPFNMOAE-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 327.37, ALogP 2.7, HBA 7, HBD 2, PSA 69.4, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](CSCc2ccccc2)N2Cc3ccccc3C2=O)cc1
InChIKey: KUGIQNBNRYTZRM-SANMLTNESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 537.71, ALogP 4.61, HBA 5, HBD 1, PSA 86.79, QED 0.39
Compound (SMILES): COc1ccccc1NCc1nnc2n1CCCCC2
InChIKey: CKZRPVHYDZCOPZ-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.35, ALogP 2.63, HBA 5, HBD 1, PSA 51.97, QED 0.93
Compound (SMILES): COc1cccc(-c2nc(N3CCN(c4ccccc4)CC3)c3ccccc3n2)c1O
InChIKey: KJCQFEGOYNVIJL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 4.34, HBA 6, HBD 1, PSA 61.72, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: HLSZVOFXAFZRNN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.33, ALogP -0.64, HBA 7, HBD 0, PSA 76.78, QED 0.73
Compound (SMILES): CCCn1c(=O)c(C(=O)NCc2ccccn2)c(O)c2ccccc21
InChIKey: DJJMEDMJLUDKOM-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 337.38, ALogP 2.44, HBA 5, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc(OC)c1OC
InChIKey: VKLPWUDURVCMDN-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 370.41, ALogP 2.87, HBA 5, HBD 1, PSA 77.1, QED 0.88
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C)CC1
InChIKey: IVMKBUKGIAQJNU-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 298.36, ALogP 2.32, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): O=C(Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12)c1ccco1
InChIKey: YYSPWQVLXNKXKR-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 433.44, ALogP 4.38, HBA 5, HBD 1, PSA 78.93, QED 0.52
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c(c2=O)SCC3)cc1
InChIKey: OJMNFYFGJBOFGJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.51, ALogP 2.92, HBA 9, HBD 1, PSA 99.25, QED 0.47
Compound (SMILES): C=CCOc1ccc(CNCc2cccnc2)cc1OCC.Cl
InChIKey: PLURHLIOSIPRDO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.39, ALogP 3.33, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): CCOc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: KDQLUUFPYGNZCR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.81, ALogP 2.91, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(C(C)(C)C)oc2N2CCOCC2)cc1
InChIKey: KJCBWQHXYUPGFF-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 364.47, ALogP 2.95, HBA 6, HBD 0, PSA 72.64, QED 0.83
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(OC)c3ncccc23)cc1
InChIKey: VVWPAWOBHWSMHB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.42, ALogP 3.61, HBA 4, HBD 1, PSA 68.29, QED 0.77
Compound (SMILES): CCc1nn2c(=O)cc(COC(=O)c3cc(Cl)c(OC)c(OC)c3)nc2s1
InChIKey: TYLJJJKTYPFPMT-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 409.85, ALogP 2.74, HBA 9, HBD 0, PSA 92.02, QED 0.58
Compound (SMILES): COCCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: HREYQVXEFODUIB-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 249.22, ALogP 0.63, HBA 4, HBD 1, PSA 83.91, QED 0.79
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3ccc(C)c(C)c3)ccc21
InChIKey: UXMJMNCLFIIKFT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.48, ALogP 2.6, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)C1COc2ccccc2O1
InChIKey: CUHOLZBVSBCXCB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.4, ALogP 3.32, HBA 7, HBD 1, PSA 78.91, QED 0.75
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nnc(C4CC4)s3)c2)cc1
InChIKey: WJBMCCTUCXAWDQ-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 428.54, ALogP 3.8, HBA 6, HBD 1, PSA 92.26, QED 0.64