lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(C)cc2)c1
InChIKey: CTNOMTXEBPPTDM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 412.49, ALogP 4.6, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)c2noc(C)c2[N+](=O)[O-])cc1
InChIKey: WRYBHWQUCWLFOW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 291.26, ALogP 1.83, HBA 6, HBD 1, PSA 107.5, QED 0.66
Compound (SMILES): Cc1c(C(=O)N(Cc2ccccc2)Cc2cccs2)cnn1-c1ccc(Cl)cc1
InChIKey: ZNQUQWGFIOFWNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.95, ALogP 5.74, HBA 4, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1S(=O)(=O)N(C)C
InChIKey: RHYIYXIIEGPTSZ-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 489.6, ALogP 4.3, HBA 6, HBD 1, PSA 95.5, QED 0.43
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1
InChIKey: LVEYDPOPAKBVJQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.31, ALogP 3.21, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): Cc1ccc(C)c(OCCC(=O)NNC(=O)c2ccccc2F)c1
InChIKey: GHGRTYSDZPRJBN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 330.36, ALogP 2.67, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cc1ccn2cc(-c3cccc(NC(=O)c4cccs4)c3)nc2c1
InChIKey: AKDCLHAYVVMHFB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.42, ALogP 4.62, HBA 4, HBD 1, PSA 46.4, QED 0.59
Compound (SMILES): CCc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)s2)cc1
InChIKey: JCZQPCIRUGQQBR-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 544.73, ALogP 4.83, HBA 9, HBD 3, PSA 125.44, QED 0.33
Compound (SMILES): Clc1ccc(C(c2nnnn2CCc2ccccc2)N2CCSCC2)cc1
InChIKey: OMVOIQOJAQKYML-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 399.95, ALogP 3.71, HBA 6, HBD 0, PSA 46.84, QED 0.63
Compound (SMILES): CC(=O)N1N=C(C)CC1c1ccc(OCc2ccccc2)cc1
InChIKey: SVCQIHGDPBGLNN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.38, ALogP 3.93, HBA 3, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\Nc2ccccc2)SC1=S
InChIKey: DVVLESVKJXGQMK-RMKNXTFCSA-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 294.36, ALogP 1.88, HBA 5, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)C(=O)NCC3CCCO3)c3ccco3)CC2)cc1
InChIKey: IQTYCSKDJDARAX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.54, ALogP 1.56, HBA 7, HBD 2, PSA 96.28, QED 0.58
Compound (SMILES): Cc1cnc(NC(=O)COc2ccccc2Cl)s1
InChIKey: NPUHBHNBBLDLLB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 282.75, ALogP 3.12, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc(OC)c(O)c(OC)c1)CC(=O)N2
InChIKey: YFYBVHBZSZFSAN-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 359.38, ALogP 2.9, HBA 6, HBD 2, PSA 86.25, QED 0.85
Compound (SMILES): CC(=O)O[C@]1(C)C(=O)OC/C2=C/CN(C)CCC(OC(=O)[C@@](O)(C(C)O)C[C@H]1C)C2=O
InChIKey: MPJBVZKNLCGQHF-GYMSSJSISA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.48, ALogP -0.25, HBA 10, HBD 2, PSA 139.67, QED 0.44
Compound (SMILES): CC1CCC(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIKey: UXBVZGWNBZLHKD-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 336.46, ALogP 2.67, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCC(Nc1nc(-c2ccccc2)nc2ccccc12)C(=O)O.Cl
InChIKey: HWAAHKCQPUTRBA-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 307.35, ALogP 3.57, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): O=C(CCCCCCCC(=O)c1ccccc1)c1ccccc1
InChIKey: DUOQTWGXFNYLIE-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 308.42, ALogP 5.48, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): COCCNc1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccccc12
InChIKey: HOLGKIVLULIHRG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.49, ALogP 2.79, HBA 8, HBD 1, PSA 98.48, QED 0.49
Compound (SMILES): O=C(Nc1cccc(F)c1)N1C2CCC1CC(O)(c1cccnc1)C2
InChIKey: WSYIAUKHQNMVFL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.39, ALogP 3.27, HBA 3, HBD 2, PSA 65.46, QED 0.88
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: RHZHUPPMKJVDJC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 404.4, ALogP 1.32, HBA 8, HBD 2, PSA 140.49, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc3ncccn3c2Nc2ccccc2C)o1
InChIKey: QXGMJAAKQKAZEU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 304.35, ALogP 4.35, HBA 5, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): COc1ccc(CN=C(S)NC(C)CCc2ccccc2)cc1
InChIKey: PKFBVRFKHNBDKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.48, ALogP 4.09, HBA 2, HBD 2, PSA 33.62, QED 0.46
Compound (SMILES): Cc1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SUMRAQYXKDKZMG-UHFFFAOYSA-M
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.53, ALogP 7.27, HBA 0, HBD 0, PSA 3.88, QED 0.28
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(c3ccc(F)cc3)CC2)o1
InChIKey: XJSSWRAPLFWORH-CMDGGOBGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.36, ALogP 3.09, HBA 3, HBD 0, PSA 36.69, QED 0.82
Compound (SMILES): CN(C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIKey: KSKNYZLDZDAPNL-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 477.52, ALogP -0.36, HBA 9, HBD 0, PSA 153.43, QED 0.38
Compound (SMILES): CN(C(=O)c1ccco1)c1nnc(-c2ccc(F)cc2)s1
InChIKey: BAIYJFPAAUWQJJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 303.32, ALogP 3.21, HBA 5, HBD 0, PSA 59.23, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(O)P(=O)(OCc2ccccc2)c2ccc(N(C)C)cc2)cc1
InChIKey: SZIGYIMGUCOGKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.48, ALogP 4.63, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): Cc1ccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1
InChIKey: GBWZUEVDMKNXLU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 457.53, ALogP 4.18, HBA 6, HBD 1, PSA 84.66, QED 0.54
Compound (SMILES): O=C(NCc1ccco1)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1
InChIKey: GTKMXIYSXRUKKJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.87, ALogP 3.28, HBA 4, HBD 1, PSA 75.02, QED 0.85
Compound (SMILES): Cc1cc(C)nc(NC(=N)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)n1.Cl
InChIKey: SSLJXORVVOQNBT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.51, ALogP 2.76, HBA 7, HBD 4, PSA 145.64, QED 0.36
Compound (SMILES): CCOc1ccccc1C(=O)NCC(c1ccc(N(C)C)cc1)N1CCCC1
InChIKey: PAPNCNAFFUOQLQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.52, ALogP 3.72, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CCCOc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIKey: NOPKZXSROHEOMC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.51, ALogP 2.96, HBA 6, HBD 2, PSA 106.09, QED 0.63
Compound (SMILES): Cc1c(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c(=O)n(-c2ccccc2)n1C
InChIKey: JZLOVPNJANGFLE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.52, ALogP 3.86, HBA 5, HBD 1, PSA 73.1, QED 0.47
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C#N)C(N)=C(C#N)C2c1cccs1
InChIKey: BSEPECNZEMTLNK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.51, ALogP 4.56, HBA 6, HBD 1, PSA 93.91, QED 0.8
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)C(C)C)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: PLKLBYWCWHPZDH-WFNJCBKOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 814.04, ALogP 1.99, HBA 9, HBD 9, PSA 258.15, QED 0.08
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)c2ccc3c(c2)CCN3C(C)=O)CC1
InChIKey: DSEQELVCSOIHSR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.43, ALogP 1.55, HBA 5, HBD 0, PSA 70.16, QED 0.76
Compound (SMILES): COC(=O)c1nnc(C(=O)N(C)Cc2ccccc2)c2[nH]c3ccccc3c12
InChIKey: LFMJGVFNUYRMHC-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 374.4, ALogP 3.17, HBA 5, HBD 1, PSA 88.18, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)c(O)c(OC)c1
InChIKey: QKLPQFVOTXJVFB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.76, ALogP 2.2, HBA 5, HBD 2, PSA 88.1, QED 0.82
Compound (SMILES): NC(=O)CSc1nnc2ccc(-c3ccco3)nn12
InChIKey: NZTSVBBEVNIFFP-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 275.29, ALogP 0.96, HBA 7, HBD 1, PSA 99.31, QED 0.71
Compound (SMILES): Cc1cccc2nc(-c3cccnc3)c(Nc3ccc(C(C)C)cc3)n12
InChIKey: PNOHHIWHMPIGRK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.45, ALogP 5.57, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): Cc1nc(O)nc(O)c1S(=O)(=O)N1c2ccc(F)cc2CCC1C
InChIKey: FCWQELCRKXIDFO-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.38, ALogP 1.87, HBA 6, HBD 2, PSA 103.62, QED 0.85
Compound (SMILES): Cc1cc(C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c(C)n1Cc1ccccc1
InChIKey: KMXPXXLERDXDDQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.46, ALogP 2.21, HBA 6, HBD 1, PSA 97.71, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)cc1
InChIKey: NSJITIZTCUEQNL-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 367.47, ALogP 4.58, HBA 6, HBD 1, PSA 68.02, QED 0.49
Compound (SMILES): CSCC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: LEROBRNYCQGXOJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.69, ALogP 2.78, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(NCc1cccnc1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: QPUKLKNMNYEMAV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.39, ALogP 1.88, HBA 3, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CC(=O)OCc1cnc(C)c2oc(=O)c(C(=O)Nc3cc(F)ccc3C)cc12
InChIKey: PIKQZCMXGFCSHG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.36, ALogP 3.26, HBA 6, HBD 1, PSA 98.5, QED 0.69
Compound (SMILES): Cc1cccc2nc(CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)c(Br)n12
InChIKey: MNOZBBZZKBDYHU-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 418.28, ALogP 4.48, HBA 6, HBD 1, PSA 89.12, QED 0.3
Compound (SMILES): CCCOc1ccc(C(=O)N2CCN(c3ccc(N)cc3Cl)CC2)cc1
InChIKey: INEAYOGQURMTDW-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 373.88, ALogP 3.67, HBA 4, HBD 1, PSA 58.8, QED 0.81
Compound (SMILES): O=C(NCc1cccs1)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2
InChIKey: HZMJGXFOLFBRSC-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 491.04, ALogP 6.64, HBA 4, HBD 1, PSA 49.41, QED 0.34
Compound (SMILES): c1ccc2c(CCNC3=NCCC3)c[nH]c2c1
InChIKey: UMHAKQRJJKMJOY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.31, ALogP 2.49, HBA 2, HBD 2, PSA 40.18, QED 0.83
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)N3CCCC(C)C3)ccc2c1=O
InChIKey: YFCASNVSHOGXBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.47, ALogP 2.58, HBA 5, HBD 1, PSA 67.33, QED 0.85
Compound (SMILES): COc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1OC
InChIKey: KJJYXWAOCHOXSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.41, ALogP 3.36, HBA 6, HBD 0, PSA 62.46, QED 0.51
Compound (SMILES): COc1cc(C(=O)NC2CCCc3ccccc32)cc(OC)c1C
InChIKey: XVXODDFMGJKOOR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.41, ALogP 3.82, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CC(C)c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1
InChIKey: AHNWRZJYWFOXRL-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 417.44, ALogP 1.62, HBA 5, HBD 3, PSA 140.4, QED 0.52
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)NCCc4cccc(C)c4)cc23)c1
InChIKey: ZSUXNPAGHXWVGM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 405.52, ALogP 4.59, HBA 5, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: IRPWCHDYDCQWDB-XSFVSMFZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.42, ALogP 4.51, HBA 4, HBD 2, PSA 99.42, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)c1
InChIKey: HNZBFGHFLMCCJY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 320.22, ALogP 4.45, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(CNC(C)=O)cc2)c(OC)c1
InChIKey: VTCCKAOMOXYNGJ-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 483.55, ALogP 3.39, HBA 6, HBD 3, PSA 122.83, QED 0.43
Compound (SMILES): O=C(O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(F)cc2)c2sc(O)nc2SC31
InChIKey: XPYPCAVHRVTFLO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.51, ALogP 2.55, HBA 7, HBD 2, PSA 107.8, QED 0.68
Compound (SMILES): CC(C)c1noc2ncc(C(=O)c3cc(Cl)cc(Cl)c3O)cc12
InChIKey: QJZGTANJTVOBBK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.19, ALogP 4.59, HBA 5, HBD 1, PSA 76.22, QED 0.7
Compound (SMILES): COc1ccc(-c2cc3nc(C)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)n3n2)c(OC)c1
InChIKey: NFETUKFBUUIOIJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 500.6, ALogP 3.71, HBA 8, HBD 0, PSA 85.09, QED 0.38
Compound (SMILES): Cc1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIKey: PAOXDBRSTNPEPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.37, ALogP 3.42, HBA 3, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2ccccn2)cc1
InChIKey: CIDMJLTVBUDTPN-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 301.37, ALogP 2.77, HBA 4, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): COc1ccc(C(C(=O)OC(C)CN(C)C)c2ccccc2)cc1.Cl
InChIKey: LOXWOWDUMGXTDC-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 327.42, ALogP 3.32, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CCOc1ccc(C(C)=O)cc1COC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1
InChIKey: KMYHCCPCCQRBNA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.52, ALogP 4.92, HBA 5, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): O=S(=O)(NC1=NCCC1)c1cccs1
InChIKey: OGRWCXYOMXRFTE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 230.31, ALogP 1.22, HBA 4, HBD 1, PSA 58.53, QED 0.83
Compound (SMILES): CCn1c(S)nnc1CCNC(=O)c1ccc(C)cc1
InChIKey: VRJCUJCCUHWLNL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.39, ALogP 1.87, HBA 5, HBD 2, PSA 59.81, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)no1
InChIKey: GAFNTXMCEUHJHM-FQEVSTJZSA-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 464.45, ALogP 3.13, HBA 6, HBD 3, PSA 126.32, QED 0.34
Compound (SMILES): CCc1ccc(OCCNC(=O)c2cc(SC)ccc2Cl)cc1
InChIKey: KWBVOEMFPYSFBS-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 349.88, ALogP 4.43, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N(CCO)Cc2ccccc2)n1C
InChIKey: YTFCSXCZIPAABB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.41, ALogP 0.99, HBA 6, HBD 1, PSA 88.84, QED 0.75
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3Cl)o2)cc1
InChIKey: YFYHHUZBURAWKB-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 403.89, ALogP 4.83, HBA 6, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): O=C(c1ccc(F)cc1)N1c2ncnn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21
InChIKey: MRBIOZOWMGGSGD-MSOLQXFVSA-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 368.46, ALogP 4.3, HBA 4, HBD 0, PSA 51.02, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cnc3ccccc3c2)cc1Cl
InChIKey: GAENTJCBMOLAIK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.9, ALogP 3.52, HBA 4, HBD 2, PSA 94.15, QED 0.6
Compound (SMILES): Cc1occc1C(=O)NNC(=S)NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: JZKLVKCFONECGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.26, ALogP 2.61, HBA 5, HBD 3, PSA 92.6, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: VNHQAFCYYOKMOS-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 377.41, ALogP 3.99, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): Cc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CCOc2ccc(Cl)cc21
InChIKey: HQAIMPQSEYNZIM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.9, ALogP 4.51, HBA 5, HBD 0, PSA 72.64, QED 0.63
Compound (SMILES): CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2cscn2)CC1
InChIKey: BTYUUQURBJYOCF-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 392.91, ALogP 3.82, HBA 5, HBD 0, PSA 59.5, QED 0.73
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: MADGIGQIDCSCEG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.86, ALogP 5.3, HBA 2, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: VKRHCYROFVQHSM-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 446.53, ALogP 3.58, HBA 4, HBD 0, PSA 74.76, QED 0.57
Compound (SMILES): CCCCC(=O)C1=C(Nc2ccccc2OC)CC(C)(C)CC1=O
InChIKey: DKQMQDONYLTDGD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.44, ALogP 4.51, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): Cc1nc2nc(NCc3cccs3)nn2c(C)c1Cl
InChIKey: IZURVSTVECBPBQ-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 293.78, ALogP 3.07, HBA 6, HBD 1, PSA 55.11, QED 0.81
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)c3c2NC(=O)CC3c2cc(F)ccc2F)n1
InChIKey: RVRYLJCDCYTHKF-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 369.38, ALogP 3.34, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): COc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: LLPVOZQRDYMCAM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.45, ALogP 2.02, HBA 5, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)(C)CSc2ncccn2)cc1
InChIKey: VWJVQVZIPNLJGK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.47, ALogP 2.63, HBA 5, HBD 1, PSA 71.95, QED 0.65
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)C2c2cccc(Br)c2)no1
InChIKey: PWXGCSADNXIHHC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.71, ALogP 5.18, HBA 5, HBD 1, PSA 83.64, QED 0.53
Compound (SMILES): Cc1cc(C)nc(SCC(=O)NC2=NN=C(c3ccc(Br)cc3)CS2)n1
InChIKey: KJRNSVQFUGMZFH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.39, ALogP 3.57, HBA 7, HBD 1, PSA 79.6, QED 0.57
Compound (SMILES): CCCCC(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O
InChIKey: GOVJZNXKZWKGHC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.35, ALogP 2.76, HBA 4, HBD 1, PSA 71.95, QED 0.92
Compound (SMILES): Cc1cc(C)nc(-n2ncc3c2CC(c2ccccc2C)CC3=O)n1
InChIKey: UXUICZXIVJZMKE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.41, ALogP 3.5, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: XVSVJDAUGPFLRC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.91, ALogP 3.52, HBA 3, HBD 1, PSA 66.48, QED 0.85