lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1oc(Cc2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DDKGLRCFSHULDW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.84, ALogP 3.79, HBA 5, HBD 1, PSA 72.2, QED 0.75
Compound (SMILES): Oc1ccc(-c2nccc(-c3cccs3)n2)cc1
InChIKey: DXGRYMLAIPDOCN-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 254.31, ALogP 3.58, HBA 4, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)N(Cc3ccco3)C(C)C(=O)NC(C)(C)C)cc12
InChIKey: JVQJAESWJNHISG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 464.59, ALogP 4.93, HBA 6, HBD 1, PSA 80.37, QED 0.44
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)[nH]1
InChIKey: RSKVDNXGAFVGIU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 215.25, ALogP 2.7, HBA 1, HBD 2, PSA 53.09, QED 0.82
Compound (SMILES): FC(F)(F)c1cnc(NN=C(S)Nc2ccccc2Cl)c(Cl)c1
InChIKey: KXLWGISGAYOVMY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.21, ALogP 5.13, HBA 3, HBD 3, PSA 49.31, QED 0.3
Compound (SMILES): COc1ccc(C2C=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1OC
InChIKey: SMCHVNBDEYDAJA-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 386.45, ALogP 4.79, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): CCCC(=O)n1nc(-c2cccnc2)nc1N
InChIKey: AKHBGHIMIKHILP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 231.26, ALogP 1.36, HBA 6, HBD 1, PSA 86.69, QED 0.86
Compound (SMILES): CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32
InChIKey: RXPRRQLKFXBCSJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): CC(=O)NC(N=C(S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl
InChIKey: XGFZZURANXHOPT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.78, ALogP 5.63, HBA 4, HBD 3, PSA 78.21, QED 0.18
Compound (SMILES): CCOc1ccccc1N1C(=O)CC(Sc2nccc(C)n2)C1=O
InChIKey: LXDALZXLDAYNOU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.41, ALogP 2.61, HBA 6, HBD 0, PSA 72.39, QED 0.61
Compound (SMILES): CCn1c(S)nnc1-c1cccc(Br)c1
InChIKey: ZTCFXBKTZOKUQK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.18, ALogP 3.02, HBA 4, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): CCC(Sc1ccc2nnc(-c3cccnc3)n2n1)C(=O)OC
InChIKey: OJGDWVRPNBNWHJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.39, ALogP 2.23, HBA 8, HBD 0, PSA 82.27, QED 0.52
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCc1ccc(Cl)cc1
InChIKey: AFILDYDBLXSSMU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.79, ALogP 4.54, HBA 5, HBD 1, PSA 61.85, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(OC)c(OC)c3)n2)cc1
InChIKey: DARLFXICMATTGY-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 493.51, ALogP 5.31, HBA 7, HBD 1, PSA 82.57, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1cnc2n(c1=O)CCS2
InChIKey: FJGYYALBERLCNB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.41, ALogP 3.39, HBA 6, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIKey: FDNYHBASQZFVBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 206.18, ALogP 1.91, HBA 2, HBD 2, PSA 65.98, QED 0.79
Compound (SMILES): COc1ccc(Nc2c3c(nc4ccc(NC(=O)c5cc(Cl)ccc5OC)cc24)CCCC3)cc1OC
InChIKey: UWOISKIAQMNKSU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.01, ALogP 6.79, HBA 6, HBD 2, PSA 81.71, QED 0.28
Compound (SMILES): Cc1cc2ccccn2c1C(C[N+](=O)[O-])c1ccc(N(C)C)cc1
InChIKey: APASNXBLYGIDKZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.4, ALogP 3.72, HBA 4, HBD 0, PSA 50.79, QED 0.53
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: NQMSEBLATRSYFN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.49, ALogP 3.43, HBA 5, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): N#CC(C#N)=C1C=C2C=C(N3CCOCC3)CCC2CC1
InChIKey: OTNNJFVMASNJEJ-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54660 nM (pChEMBL 4.26200008392334)
Descriptors: MW 281.36, ALogP 2.68, HBA 4, HBD 0, PSA 60.05, QED 0.69
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2)n1CCN1CCOCC1
InChIKey: HZVFVWUFELETJT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.41, ALogP 2.4, HBA 5, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CCCCc1c(O)nc2ccc(C)cc2c1C
InChIKey: UOWZVOLMDUJRJP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 229.32, ALogP 3.9, HBA 2, HBD 1, PSA 33.12, QED 0.87
Compound (SMILES): Cc1ccc(C(C)C)c(OCCN=C(S)Nc2cccc3ccccc23)c1
InChIKey: FYHJDLFXYHVCBK-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 378.54, ALogP 6.05, HBA 2, HBD 2, PSA 33.62, QED 0.24
Compound (SMILES): C=CCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIKey: RWZJMNXCCWGBGH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.44, ALogP 4.04, HBA 5, HBD 1, PSA 37.79, QED 0.59
Compound (SMILES): Cc1cccc(N2C(=O)CC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)c1
InChIKey: IMZFILKRCAUDQM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.43, ALogP 3.47, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): Br.CC(C)(C)c1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1
InChIKey: FEYYSMQPLBJMDD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.51, ALogP 5, HBA 5, HBD 2, PSA 49.31, QED 0.77
Compound (SMILES): CCOC(=O)C(C#N)c1ccccn1
InChIKey: LWZBDTQYCJMNPJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 190.2, ALogP 1.25, HBA 4, HBD 0, PSA 62.98, QED 0.67
Compound (SMILES): Cc1cc(NCCCN2CCOCC2)n2ncc(-c3ccccc3)c2n1
InChIKey: YYGYBGNUANEBEB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.45, ALogP 2.84, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1
InChIKey: CVOORRKGTBHGFO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.52, ALogP 3.35, HBA 9, HBD 1, PSA 145.15, QED 0.35
Compound (SMILES): CCOc1ccc(-c2nc(CSCC(=O)NCCN3CCOCC3)c(C)o2)cc1
InChIKey: PWPWVSKNSIPQJT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.55, ALogP 2.73, HBA 7, HBD 1, PSA 76.83, QED 0.63
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: NKOWGXPSLRNELM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 283.7, ALogP 2.96, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCc1ccccc1
InChIKey: SNBXYEMNZPOKIX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.47, ALogP 3.14, HBA 5, HBD 1, PSA 50.26, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1C
InChIKey: XFUCUBOCXPHAJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.4, ALogP 2.5, HBA 3, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(C4CCCC4)c3nc12
InChIKey: GGMIFFPFTQSWTL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.5, ALogP 2.46, HBA 7, HBD 2, PSA 101.48, QED 0.63
Compound (SMILES): CCCS(=O)(=O)c1cnc(C2COc3ccccc3O2)nc1N
InChIKey: QOSVUAKVRYRTKA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.39, ALogP 1.75, HBA 7, HBD 1, PSA 104.4, QED 0.91
Compound (SMILES): Nc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIKey: YJHJTROQFRJDDB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.23, ALogP 2.14, HBA 4, HBD 1, PSA 56.73, QED 0.65
Compound (SMILES): Cl.Oc1cccc(Nc2ncnc3c2oc2ccccc23)c1
InChIKey: LOOZQMAGJUSFLK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.28, ALogP 3.83, HBA 5, HBD 2, PSA 71.18, QED 0.58
Compound (SMILES): Cc1ccc(CNC(=O)C2c3ccccc3C(=O)N(C)C2c2c[nH]c3ccccc23)o1
InChIKey: LTPVYTFQTXJWIL-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 413.48, ALogP 4.3, HBA 3, HBD 2, PSA 78.34, QED 0.52
Compound (SMILES): c1csc(CNc2nc(-c3cccs3)nc3ccccc23)c1
InChIKey: KPHOJOSUCIJYIZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.45, ALogP 5.03, HBA 5, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): O=C(Oc1ccc2c(c1)OCO2)c1cc2c(s1)CCC2
InChIKey: MNCNCHAFAWQBGS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 < 23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 288.32, ALogP 3.18, HBA 5, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): O=CN1CCN(c2ncnc3c2nnn3Cc2c(F)cccc2Cl)CC1
InChIKey: SSVKZWQQEOCZOZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.8, ALogP 1.34, HBA 7, HBD 0, PSA 80.04, QED 0.64
Compound (SMILES): Cn1c(SCc2nc(-c3ccc(Br)cc3)no2)nnc1-c1ccco1
InChIKey: OZSGGICGVZNQLR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.28, ALogP 4.18, HBA 8, HBD 0, PSA 82.77, QED 0.45
Compound (SMILES): Cc1ccc(NC2Nc3cc(C)nn3S2)c(C)c1
InChIKey: JFVYGJSNFKDCKT-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.37, ALogP 3.13, HBA 5, HBD 2, PSA 41.88, QED 0.87
Compound (SMILES): Cl.Clc1ccccc1CN(Cc1ccco1)Cc1nnnn1C1CCCC1
InChIKey: IRPXIRZTYOVJIY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 371.87, ALogP 4.24, HBA 6, HBD 0, PSA 59.98, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(C(O)CN1CCC(Cc3ccccc3)CC1)c(C)n2C
InChIKey: ZCXJDVQGWDEQDD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.54, ALogP 4.48, HBA 4, HBD 1, PSA 37.63, QED 0.67
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@H]1O.Cl
InChIKey: QPHVMNOEKKJYJO-HSRLECSKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): CCCn1nnc(NC(=O)c2cccc(OCc3ccccc3)c2)n1
InChIKey: YSOIBWNRSGTFHC-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 337.38, ALogP 2.91, HBA 6, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc2c(c1)OCO2
InChIKey: SQTQKXZXYWQYJX-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 422.46, ALogP 3.42, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc2sccc2n1Cc1ccccc1
InChIKey: UMMCCSNASABNMS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 399.52, ALogP 5.2, HBA 3, HBD 2, PSA 49.82, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)cc1
InChIKey: GTGIKNIFMCNNKP-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 282.32, ALogP 4.29, HBA 4, HBD 0, PSA 56.03, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1C
InChIKey: ATCFEHGVDSQIDX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.41, ALogP 3.21, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): c1ccc(OCc2nc(-c3ccccc3)no2)cc1
InChIKey: RWKAIPRJUBIJRL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.27, ALogP 3.32, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2N2CCOCC2)cc1
InChIKey: BCZOVWQMQJBSST-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 2.32, HBA 6, HBD 1, PSA 66.93, QED 0.88
Compound (SMILES): Clc1ccc(C(c2nnnn2C2CCCC2)N2CCN(Cc3ccncc3)CC2)cc1
InChIKey: SONAJNQDRUOQHK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 437.98, ALogP 3.74, HBA 7, HBD 0, PSA 62.97, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: OWGPGVCFGYYWGB-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 304.74, ALogP 1.14, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): CN(C)/C=C/C(=O)c1cnc(-c2cccc(Cl)c2)s1
InChIKey: BBRPNJVXRXNSIN-VOTSOKGWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.79, ALogP 3.72, HBA 4, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): O=C(NCCC1=CCCCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: FLFUAIGBRVFFNJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.46, ALogP 4.14, HBA 1, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): COCCCn1c(N)c(C(=O)NCCC(C)C)c2nc3ccccc3nc21
InChIKey: FAZAOASEFRPREN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 2.98, HBA 6, HBD 2, PSA 95.06, QED 0.6
Compound (SMILES): O=C1/C(=C\c2ccco2)SC(=S)N1Cc1ccccc1
InChIKey: AWTLVOFTBSNDPK-UKTHLTGXSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 301.39, ALogP 3.68, HBA 4, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3F)sc2c1
InChIKey: BNFRLAFPQZSOCL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.57, ALogP 4.59, HBA 8, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: UXPDAIRBPHPGNP-WMZJFQQLSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.2, ALogP 3.08, HBA 6, HBD 2, PSA 122.01, QED 0.34
Compound (SMILES): CCc1ccc(CNc2ccc3c(c2)ncn3C)cc1
InChIKey: PUUCZUBNYUXKOS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 265.36, ALogP 3.75, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): O=C1CCC(=O)N1c1ccc(CSc2nnnn2C2CCCCC2)cc1
InChIKey: CRPVEYJDZFFWTM-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.47, ALogP 3.12, HBA 7, HBD 0, PSA 80.98, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)cc1OC
InChIKey: APPISXLWZYHSDY-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. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 367.28, ALogP 3.13, HBA 6, HBD 1, PSA 85.95, QED 0.76
Compound (SMILES): COc1cc(OC)c(-c2nn3c(C4CCCCC4)nnc3s2)cc1OC
InChIKey: SMXDSFKCGCQAEX-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 374.47, ALogP 3.93, HBA 8, HBD 0, PSA 70.77, QED 0.67
Compound (SMILES): CC(C)C(OC(=O)C1CCCO1)C(=O)NC1CCCC1
InChIKey: HWQWXNVRZGVXKX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.37, ALogP 1.79, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): Cc1ccc(-n2c(NN)nc3ccccc3c2=O)c(C)c1
InChIKey: VPRDMRXPNSOQDD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 2, PSA 72.94, QED 0.56
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccco1
InChIKey: IPJRKZXWEJJHPH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 221.3, ALogP 3.12, HBA 2, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccc(Cl)cc2)nc1N
InChIKey: DBMRKGDJNJUXND-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.76, ALogP 2.88, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCC2(CC1)CCN(C(=O)Oc1ccccc1)CC2
InChIKey: FAZNWJVYUDNPGI-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.48, ALogP 4.73, HBA 3, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): CC(C)n1nnnc1-c1cc(Cl)cc(Cl)c1
InChIKey: VRBPCAHAXLWUAZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 257.12, ALogP 3.23, HBA 4, HBD 0, PSA 43.6, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)C(O)(CC(=O)/C=C/C=C/c1ccccc1)C(=O)N2
InChIKey: OIXSHZJIDWYQQO-NXZHAISVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.39, ALogP 3.36, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CCOc1ccc(N2CC(C(=O)NCc3cccc(C)c3)CC2=O)cc1
InChIKey: RFACJZNSJVJXQO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.43, ALogP 3.06, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)CN3CCCc4nc(C)c(C)cc43)[C@@H]2O)c1
InChIKey: OQCLWPPJNYTFNO-AHPXHXAKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 517.63, ALogP 4.77, HBA 8, HBD 1, PSA 85.64, QED 0.45
Compound (SMILES): CCc1nnc(NC(=O)C2CCN(c3nccc(C)n3)CC2)s1
InChIKey: NIXCWEPEYWNRAG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 332.43, ALogP 2.05, HBA 7, HBD 1, PSA 83.9, QED 0.92
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(Nc2ncnc3ccccc23)c1
InChIKey: QLSMJIVZRRKZTM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 282.26, ALogP 2.99, HBA 6, HBD 2, PSA 101.18, QED 0.43
Compound (SMILES): Cl.O=C(/C=C/c1ccccc1)Nc1ccc(N2CCCCC2)cc1
InChIKey: OFSLNOSIVSEZCL-KYIGKLDSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 306.41, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(CN1CCOCC1)OC(=O)c1ccc(Br)cc1.Cl
InChIKey: VOLSKMCUQLGUPY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.21, ALogP 2.33, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccccc1
InChIKey: JRGTTZZSNMTLHT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.33, ALogP 2.28, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CC(=O)/N=C(\N)Nc1nc2cc(C)ccc2o1
InChIKey: FJXIFRYGOHHBGT-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 232.24, ALogP 1.41, HBA 3, HBD 2, PSA 93.51, QED 0.57
Compound (SMILES): CCOC(=O)CSc1nc2cc(C(=O)NCC3CCCO3)ccc2c(=O)n1Cc1ccco1
InChIKey: WLOGZOSBCPMUGT-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 471.54, ALogP 2.6, HBA 9, HBD 1, PSA 112.66, QED 0.29
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1
InChIKey: JDJIWCZWIJBATK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.5, ALogP 2.55, HBA 6, HBD 1, PSA 54.5, QED 0.85
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: CIMODAYLDJTLPX-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 366.37, ALogP 3.56, HBA 5, HBD 2, PSA 89.8, QED 0.67
Compound (SMILES): N#CC1=C(SCC(=O)NC23CC4CC(CC(C4)C2)C3)NC(=O)C(C#N)C12CCCCC2
InChIKey: ZYCSRVRFRYLACL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.6, ALogP 3.76, HBA 5, HBD 2, PSA 105.78, QED 0.7
Compound (SMILES): CCc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1
InChIKey: ZIJYOGLJCPFJBL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 433.94, ALogP 4.95, HBA 3, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): Br.COc1ccccc1Nc1nc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)cs1
InChIKey: RPFWNQZWMHXFIZ-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 427.49, ALogP 5.36, HBA 6, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): Cc1sc2ccccc2c1CC1=NCCN1.O=C(O)C(=O)O
InChIKey: NCCZEUSBCPPRKS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 230.34, ALogP 2.75, HBA 3, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)cc3)N3CCS(=O)(=O)N=C3S2)cc1
InChIKey: TZKOLZOMCNWZAZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.28, HBA 6, HBD 0, PSA 68.2, QED 0.78
Compound (SMILES): c1nc(Nc2ccc(N3CCOCC3)cc2)c2ccsc2n1
InChIKey: JFJFKBIQVVEVGV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.4, ALogP 3.27, HBA 6, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc32)c(C)c1
InChIKey: BCJDTHOAEVWTPQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.65, ALogP 4.76, HBA 4, HBD 1, PSA 52.65, QED 0.55
Compound (SMILES): COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)OC)cc1
InChIKey: QDFVGODRQZAPCS-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 427.44, ALogP 1.97, HBA 10, HBD 1, PSA 125.3, QED 0.44
Compound (SMILES): Brc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1
InChIKey: VRYXFIVTOLEXJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.16, ALogP 3.9, HBA 2, HBD 1, PSA 41.57, QED 0.78