lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)NC1CCCCC1
InChIKey: AFTJXDDPARUCLN-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 334.4, ALogP 3.01, HBA 5, HBD 2, PSA 100.92, QED 0.5
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1C
InChIKey: MQSVIDDELUAILF-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 6654 nM (pChEMBL 5.179999828338623)
Descriptors: MW 298.41, ALogP 3.36, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C(NCCCCNC(=O)c1ccc(Cl)s1)c1ccc(Cl)s1
InChIKey: IXABHFHDNJGNHD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.32, ALogP 4.06, HBA 4, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2N2CCOCC2)cc1
InChIKey: OLQKQPQGSXQCAO-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 370.41, ALogP 0.68, HBA 8, HBD 0, PSA 70.63, QED 0.68
Compound (SMILES): COc1ccc(/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc1
InChIKey: CDWXQQCOZHDTJF-JLHYYAGUSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 335.43, ALogP 5.02, HBA 4, HBD 0, PSA 39.19, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc2ccc(N3CCOCC3)nc12
InChIKey: NPRXCEZJOJIUJD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 259.26, ALogP 1.98, HBA 5, HBD 0, PSA 68.5, QED 0.61
Compound (SMILES): CCCn1c(C)cc(C(=O)COC(=O)CNC2=NS(=O)(=O)c3ccccc32)c1C
InChIKey: HXAMKRDTWBVRRI-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 417.49, ALogP 1.98, HBA 7, HBD 1, PSA 106.83, QED 0.55
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O
InChIKey: BDALLOSTURTMPB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.39, ALogP 4.09, HBA 5, HBD 1, PSA 69.56, QED 0.7
Compound (SMILES): CC(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)c1cnccn1
InChIKey: CZXNLZSGPWVLAA-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 334.42, ALogP 3.74, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): COCCn1c(SCC(=O)N2CCC(C)CC2)nc2ccccc2c1=O
InChIKey: PBGUFLOTESLAIF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.49, ALogP 2.39, HBA 6, HBD 0, PSA 64.43, QED 0.57
Compound (SMILES): CCCN1CCN(CCCNC(=O)CCn2nc(-c3ccccc3)ccc2=O)CC1
InChIKey: ACWDQFVXMVGEOA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.55, ALogP 1.83, HBA 6, HBD 1, PSA 70.47, QED 0.6
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(NC(=O)OCC(C)(C)C)sc21
InChIKey: IAZHMIFKVQAYNG-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 335.35, ALogP 4.25, HBA 5, HBD 1, PSA 56.15, QED 0.89
Compound (SMILES): O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc[nH]1
InChIKey: XSZUHKUDOYJAQQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.53, ALogP 3.21, HBA 7, HBD 1, PSA 109.16, QED 0.45
Compound (SMILES): O=C(COc1ncnc2sccc12)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: AYHYPBHCYTXRRY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.5, ALogP 2.49, HBA 7, HBD 1, PSA 101.49, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1OC
InChIKey: FNUHXDMNDGXFFY-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 442.97, ALogP 5.52, HBA 5, HBD 1, PSA 60.45, QED 0.51
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)NC2CC2)C1=O
InChIKey: WWBAVUKFTZUPTN-MDZDMXLPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 263.3, ALogP 0.67, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: DDWILYBVFKWJTR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.49, ALogP 1.64, HBA 4, HBD 3, PSA 122.12, QED 0.59
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: FDSRSBMERQOBIV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.5, ALogP 2.21, HBA 6, HBD 1, PSA 101.37, QED 0.67
Compound (SMILES): Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(Cl)cc1
InChIKey: VTDZOFBFRBBIOM-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 365.89, ALogP 2.85, HBA 6, HBD 2, PSA 85.83, QED 0.63
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccco3)c2C#N)CO1
InChIKey: PUDAVCOWIIQGCB-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 302.36, ALogP 3.32, HBA 5, HBD 1, PSA 75.26, QED 0.92
Compound (SMILES): CSc1nc(C)c2c(n1)N(c1ccc(F)cc1)CC2
InChIKey: DLGDLRRQVJRNQL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.35, ALogP 3.34, HBA 4, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): O=C(NC1CCCC1)C(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1
InChIKey: VRHJVDKHOWVPCI-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 443.39, ALogP 3.59, HBA 4, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1c1ccc(F)cc1
InChIKey: XEALPHHGYFGUHP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.42, ALogP 3.48, HBA 5, HBD 0, PSA 66.65, QED 0.64
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)NCC1CCCO1
InChIKey: RFEGCNVXGZZOLE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.82, ALogP 3.59, HBA 7, HBD 2, PSA 93.21, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1C(=O)NNc1ccc(F)cc1
InChIKey: NVOSYLGKHYETHC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.25, ALogP 2.28, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): c1ccn2cc(C34CC5CC(CC(C5)C3)C4)nc2c1
InChIKey: UPHAIQRWKAVTEH-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 252.36, ALogP 3.8, HBA 2, HBD 0, PSA 17.3, QED 0.75
Compound (SMILES): Cl.O=C(CNC1CCCCCC1)c1cccs1
InChIKey: IPAHGXXQJIGPRA-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 = 5967.2 nM (pChEMBL 5.21999979019165)
Descriptors: MW 237.37, ALogP 3.24, HBA 3, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): COCCN=C(S)NCCc1ccc(Cl)cc1Cl
InChIKey: QDSFHSAUXCJREJ-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 307.25, ALogP 3.06, HBA 2, HBD 2, PSA 33.62, QED 0.37
Compound (SMILES): COc1cc(C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c2cccc(C)c2)cc(OC)c1OC
InChIKey: VDDBKNSLUFDTGU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.5, ALogP 3.77, HBA 6, HBD 0, PSA 85.38, QED 0.4
Compound (SMILES): O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ncc(Cl)cc1Cl
InChIKey: PUMPJEZXXDPVJK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.31, ALogP 5.04, HBA 6, HBD 1, PSA 86.11, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(SCc3ccccn3)nc(-c3ccccc3)nc2n(C)c1=O
InChIKey: WHFNXMZIHJBBEO-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 391.46, ALogP 2.38, HBA 8, HBD 0, PSA 82.67, QED 0.39
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nc(N3CCOCC3)s[n+]2-c2ccccc2)cc1
InChIKey: VFNINUYXEVKMLY-UHFFFAOYSA-M
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 324.43, ALogP 2.92, HBA 4, HBD 0, PSA 29.24, QED 0.69
Compound (SMILES): CCN(CC)CCCN(Cc1cc2cc3c(cc2nc1O)OCO3)C(S)=NCCOC
InChIKey: RQNUHYAVSFIHQW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.59, ALogP 3.14, HBA 7, HBD 2, PSA 79.65, QED 0.24
Compound (SMILES): Cc1ccc(CN2C(=O)CCC2C(=O)NCCN(CC(C)C)CC(C)C)cc1
InChIKey: UWMYNNSIIZVMMN-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 387.57, ALogP 3.22, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)n1cccc1)c1ccccc1
InChIKey: CWQPPKYYMIYHLR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.42, ALogP 4.15, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): COc1ccccc1OCC(=O)Nc1cc2c(cc1C(=O)O)OCCCO2
InChIKey: LHXAUTNRUCCGDE-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 373.36, ALogP 2.57, HBA 6, HBD 2, PSA 103.32, QED 0.8
Compound (SMILES): C=CCNC(S)=NNC(=O)c1ccccc1OCC
InChIKey: GAHBXLANEIBKCR-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 279.37, ALogP 1.79, HBA 3, HBD 3, PSA 62.72, QED 0.24
Compound (SMILES): CCn1nc(C)c(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)c1C
InChIKey: NSBGCDZVJBADSL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1058.7 nM (pChEMBL 5.974999904632568)
Descriptors: MW 375.94, ALogP 3.99, HBA 4, HBD 1, PSA 41.29, QED 0.83
Compound (SMILES): O=C(COC(=O)c1cnccn1)c1cccc([N+](=O)[O-])c1
InChIKey: JXZVNENWRPQYLH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 13593 nM (pChEMBL 4.869999885559082)
Descriptors: MW 287.23, ALogP 1.42, HBA 7, HBD 0, PSA 112.29, QED 0.35
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1cccnc1
InChIKey: CZOASWZPOQKEJC-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 414.53, ALogP 3.08, HBA 7, HBD 1, PSA 86.63, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1
InChIKey: VEHJNDGCURDAQY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.62, ALogP 1.64, HBA 6, HBD 2, PSA 139.53, QED 0.5
Compound (SMILES): Cc1nnc(Sc2c(O)nc3cc(Cl)ccc3c2-c2ccccc2)s1
InChIKey: XMYPNMUUPZJNLQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.9, ALogP 5.57, HBA 6, HBD 1, PSA 58.9, QED 0.5
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(Cl)cc1
InChIKey: PHDRERHAUSRLEP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.9, ALogP 5.75, HBA 4, HBD 0, PSA 29.96, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)C1(c2ccccc2)CC1
InChIKey: BPVUHOOOGSVEBT-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 408.57, ALogP 6.27, HBA 5, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: ACASTTZGXXONJW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.46, ALogP 0.45, HBA 8, HBD 1, PSA 123.49, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C(=O)Nc2ncc(C)s2)C(C)C)c1
InChIKey: ASGCTENTJVTZBM-AWEZNQCLSA-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 331.44, ALogP 3.15, HBA 4, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC3CCCC3)cc2)cc1
InChIKey: VCDIHDIDBZUTJY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.49, ALogP 3.19, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCN(Cc1cn2cccnc2n1)C1CCCCC1
InChIKey: KZMUGPFWVXOUGC-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 258.37, ALogP 2.88, HBA 4, HBD 0, PSA 33.43, QED 0.85
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N[C@@H](C)C(=O)OC
InChIKey: JEYGCDGFUJDUGE-QMMMGPOBSA-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 280.28, ALogP 1.16, HBA 5, HBD 2, PSA 93.73, QED 0.81
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)C1
InChIKey: YFKYNYYJWWJZAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.07, ALogP 2.42, HBA 5, HBD 1, PSA 72.96, QED 0.56
Compound (SMILES): O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIKey: XHFJAFYGTYSRMA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 381.44, ALogP 2.55, HBA 6, HBD 0, PSA 82.82, QED 0.6
Compound (SMILES): CCOc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: UGBBSFFHIRXSLS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.41, ALogP 4.02, HBA 6, HBD 1, PSA 64.86, QED 0.57
Compound (SMILES): CC(C)c1onc(C(=O)Nc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIKey: CIKPXNFZCYWZAC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2317.85 nM (pChEMBL 5.630000114440918)
Descriptors: MW 309.71, ALogP 3.61, HBA 5, HBD 1, PSA 98.27, QED 0.69
Compound (SMILES): CCOC(=O)CCCNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: MGBLSUDWPZLFAI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.47, ALogP 1.94, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): CCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc21
InChIKey: XHCYPJDZLUAMST-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 431.59, ALogP 6.37, HBA 5, HBD 0, PSA 38.13, QED 0.34
Compound (SMILES): COc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccccc3)n2C)c1
InChIKey: YTPADNBBXOIFMD-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 396.47, ALogP 2.98, HBA 7, HBD 1, PSA 86.11, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2F)c1C
InChIKey: TZHJAAICXVQAJA-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 402.45, ALogP 3.77, HBA 4, HBD 2, PSA 88.41, QED 0.66
Compound (SMILES): CCN1CCC(=NNC(=O)c2ccco2)CC1
InChIKey: YQUGQGAGFLRFRZ-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 235.29, ALogP 1.48, HBA 4, HBD 1, PSA 57.84, QED 0.81
Compound (SMILES): COc1ccccc1N1C(=O)C2C(c3ccccc3F)NN(C(=O)c3ccc(C)cc3)C2C1=O
InChIKey: RCDOLZWERHGXIU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 459.48, ALogP 3.4, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): COc1cccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12
InChIKey: DBZIRVVVKQSNGT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.29, ALogP 3.34, HBA 4, HBD 1, PSA 68.12, QED 0.58
Compound (SMILES): O=C1NC2(CCCCC2)C(=O)N1CCN1C(=O)c2ccccc2C1=O
InChIKey: UCLSWAVVLGEKCW-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.37, ALogP 1.54, HBA 4, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: LUKWDCGWWWXBMY-XFFZJAGNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.71, ALogP 3.61, HBA 5, HBD 1, PSA 89.1, QED 0.69
Compound (SMILES): CCOc1ccc(-c2noc(-c3cccnc3)n2)cc1OC
InChIKey: IACGLKCDLHWTKF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.31, ALogP 3.21, HBA 6, HBD 0, PSA 70.27, QED 0.72
Compound (SMILES): O=Cc1ccccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ITIJDINQLXPYHB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.4, ALogP 1.15, HBA 9, HBD 0, PSA 89.91, QED 0.72
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2cccc(C)c2)c1C
InChIKey: WNQDLOGIJYCHQZ-WQRHYEAKSA-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 350.42, ALogP 3.36, HBA 4, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=C/c2c(F)cccc2Cl)Oc2ccccc21
InChIKey: NBYXYBLMTSQXMF-YVLHZVERSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.78, ALogP 3.81, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): COc1ccccc1CN1C[C@@H]2C[C@@H](C3=Cc4cc(Cl)ccc4OC3)N3CCC[C@@]23C1=O
InChIKey: UAPZMSWKFPKQBF-YBXDKENTSA-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 450.97, ALogP 4.39, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(O)ccc1O
InChIKey: SXNZCNQISJFAEW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.28, ALogP 1.93, HBA 4, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: GMZLCGMNQBSYCJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.56, ALogP 2.18, HBA 7, HBD 0, PSA 101.81, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CN3CCOc4ccccc43)CC2C)c1
InChIKey: CZPRGEPAYYCPGJ-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 365.48, ALogP 2.93, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): Nn1c(CSc2ccccn2)nc2ccccc2c1=O
InChIKey: MGGJBAXCESVGFN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.34, ALogP 1.8, HBA 6, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): Cc1ccc(OCC(O)Cn2c(=N)n(Cc3ccccc3)c3ccccc32)cc1.Cl
InChIKey: NGZWFCOEEBPBTF-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 387.48, ALogP 3.72, HBA 5, HBD 2, PSA 63.17, QED 0.51
Compound (SMILES): CN1c2ccccc2-c2nc3ccccc3n2C1c1ccccn1
InChIKey: PJMVKAMOHBUHOU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors of Human alpha-Galactosidase Using Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.38, ALogP 4.1, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)N2CCc3ccccc32)nc1N
InChIKey: YKACCODCGDGSIL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.42, ALogP 1.92, HBA 7, HBD 1, PSA 98.41, QED 0.5
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCc2ccc(Cl)cc2)n1
InChIKey: OOASQTUAULDLOP-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 380.84, ALogP 3.48, HBA 6, HBD 0, PSA 61.94, QED 0.54
Compound (SMILES): S=C(NCCC1=CCCCC1)Nc1ccc(Cl)cc1
InChIKey: ZPOQLUHUYWLSRA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.85, ALogP 4.52, HBA 1, HBD 2, PSA 24.06, QED 0.63
Compound (SMILES): O=C(Nc1ncc2c(n1)CC(c1ccco1)CC2=O)c1ccccc1
InChIKey: NZSWICSXADXCKI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.35, ALogP 3.23, HBA 5, HBD 1, PSA 85.09, QED 0.8
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OC
InChIKey: NSLPSMXUPSQZDW-YBEGLDIGSA-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 387.41, ALogP 3.66, HBA 7, HBD 1, PSA 85.3, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NC1CCCCCCC1
InChIKey: WTVCSVAQQCCHLN-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 312.39, ALogP 2.99, HBA 4, HBD 1, PSA 89.31, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)[nH]c(=O)n1C1CCCCC1
InChIKey: IMMUXFJTXHNXGF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.34, ALogP 0.88, HBA 5, HBD 1, PSA 67.33, QED 0.87
Compound (SMILES): CSc1ccccc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1
InChIKey: BBSJQZHPBOZSJC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.54, ALogP 4.64, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1Cl
InChIKey: LUDOPWBDVQAFRT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.9, ALogP 1.61, HBA 5, HBD 0, PSA 76.15, QED 0.76
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2C1
InChIKey: JPKTUUVDKYVFDP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.3, ALogP 2.79, HBA 3, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): CCCC(c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1.Cl
InChIKey: FHAHVQFWDFBRQI-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 372.49, ALogP 3.59, HBA 6, HBD 0, PSA 50.08, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2sc(=S)n(C)c2n1
InChIKey: AXWGSPSCHVZWOO-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 295.44, ALogP 1.82, HBA 7, HBD 0, PSA 37.19, QED 0.75
Compound (SMILES): Cc1ccc2nc(NC(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)sc2c1
InChIKey: CJUMDRPBGBDMBW-HIFPTAJRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.45, ALogP 2.88, HBA 5, HBD 1, PSA 79.37, QED 0.67