lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(Nc2ccc(C)cc2)n2ncnc2n1
InChIKey: XJUQIJQULBSPFU-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 267.34, ALogP 3.13, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCOc1ccc(N2C(=O)CC(/C=C3/N(C)c4ccccc4C3(C)C)C2=O)cc1
InChIKey: VHZKNCQLDVENIL-KGENOOAVSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.48, ALogP 4.28, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCC(=O)N(C(C)C)C(C)C)s2)cc1
InChIKey: BHHPATZPKUFLGM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.57, ALogP 4.23, HBA 6, HBD 2, PSA 87.22, QED 0.53
Compound (SMILES): Cc1nnc(NC(=O)CSc2nc(C3CCCCC3)nc3ccccc23)s1
InChIKey: IVYFTUVVJPBNKX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 399.55, ALogP 4.57, HBA 7, HBD 1, PSA 80.66, QED 0.5
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: CKJMCUDPXKQTAG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.42, ALogP 1.72, HBA 5, HBD 1, PSA 109.62, QED 0.56
Compound (SMILES): O=C1CC(C2CCCO2)C(=O)N1c1cccc(Cl)c1
InChIKey: KGZKDDDNHRZECM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.72, ALogP 2.4, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CN1C(=O)C(O)(CC(=O)/C=C/C=C/c2ccccc2)c2ccccc21
InChIKey: DHXLGCCCWUZASP-YDWXAUTNSA-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 333.39, ALogP 3.08, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): Cn1c(/C(C#N)=C/c2ccc(O)cc2)nc2ccccc21
InChIKey: OFZGAZWNQGASGN-JLHYYAGUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.31, ALogP 3.34, HBA 4, HBD 1, PSA 61.84, QED 0.73
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)c1ccccc1F
InChIKey: KBUOQAYFGCGAKV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 472.34, ALogP 5.46, HBA 6, HBD 0, PSA 60.92, QED 0.26
Compound (SMILES): COCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: DHVUKNZXDYEQKN-GZTJUZNOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.51, ALogP 1.49, HBA 8, HBD 2, PSA 153.51, QED 0.33
Compound (SMILES): CCSc1cnc(-c2ccccc2)n1CC.Cl
InChIKey: IXSGMVYNIDMETE-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 232.35, ALogP 3.68, HBA 3, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCCCC1
InChIKey: WRWKVVXQJLEEFT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.79, ALogP 4.06, HBA 4, HBD 0, PSA 55.57, QED 0.83
Compound (SMILES): O=C(NC1=NCCS1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: UMHTVTDWNHVGRV-INIZCTEOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.44, ALogP 2.11, HBA 5, HBD 1, PSA 78.84, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)N(C)C2CCS(=O)(=O)C2)cc1OC
InChIKey: OQANTSMSTMYFQA-FNORWQNLSA-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 339.41, ALogP 1.36, HBA 5, HBD 0, PSA 72.91, QED 0.76
Compound (SMILES): C[C@H]1CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-PLZGPXMBSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: VIESIXKWOOXFRM-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 495.6, ALogP 3.25, HBA 6, HBD 0, PSA 79.39, QED 0.48
Compound (SMILES): Br.CCN(CC)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIKey: XROONQYODAYVMN-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 328.46, ALogP 3.87, HBA 3, HBD 1, PSA 45.33, QED 0.75
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3s2)o1
InChIKey: XHARXDVWMOJJMT-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 305.38, ALogP 3.97, HBA 6, HBD 0, PSA 52.33, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cnn2c1NC(c1ccccc1)=CC2c1ccccc1
InChIKey: IYAGYYQRWFBHDH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.91, ALogP 5.84, HBA 4, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2)c1C
InChIKey: OUGRVMSSMSBIOY-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 460.6, ALogP 2.66, HBA 6, HBD 0, PSA 86.96, QED 0.7
Compound (SMILES): C/C(=C\C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O
InChIKey: VZFRNCSOCOPNDB-KSZYMZAGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.33, ALogP 0.97, HBA 4, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): COc1ccc(OC)c(CN2CCC(C(=O)N3CCOCC3)CC2)c1.O=C(O)C(=O)O
InChIKey: XXZVODSVTPAZPA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.44, ALogP 1.77, HBA 5, HBD 0, PSA 51.24, QED 0.81
Compound (SMILES): O=C(O)CCC(NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)C(=O)O
InChIKey: ROGAJZHDVHKHCG-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 370.38, ALogP 0.41, HBA 5, HBD 3, PSA 141.08, QED 0.6
Compound (SMILES): Cc1ccc(Cn2c(/C=C/c3ccco3)nc3ccccc32)cc1
InChIKey: RPKNACRNFMQMPD-OUKQBFOZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.39, ALogP 5.16, HBA 3, HBD 0, PSA 30.96, QED 0.52
Compound (SMILES): CN1CCCC(OC(=O)CCCCC(=O)OC2CCCN(C)C2)C1.Cl
InChIKey: VSJJXFKQCUSEDX-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.46, ALogP 1.82, HBA 6, HBD 0, PSA 59.08, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2ccc(SCC3CCCO3)c([N+](=O)[O-])c2)cc1
InChIKey: JIGYENHTGMVFFX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.47, ALogP 3.25, HBA 6, HBD 2, PSA 110.57, QED 0.43
Compound (SMILES): COc1ccccc1NC(=O)Cn1nnc(C(=O)NCCc2ccccc2)c1N
InChIKey: GUSSXCFSORRGRI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.44, ALogP 1.48, HBA 7, HBD 3, PSA 124.16, QED 0.53
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccc(C(=O)N(C)C)cc3)n2)c(OC)c1
InChIKey: KHLSMKAEQABUGJ-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 392.46, ALogP 3.47, HBA 6, HBD 1, PSA 76.58, QED 0.66
Compound (SMILES): O=C(CCC(=O)c1cccs1)Nc1nnc(C2CC2)s1
InChIKey: OJIZFQSAOWZTGN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.4, ALogP 3.08, HBA 6, HBD 1, PSA 71.95, QED 0.83
Compound (SMILES): Cc1cccc(Nc2nc(CC(=O)O)cs2)c1
InChIKey: HHUZFLGLWQOCPN-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 248.31, ALogP 2.82, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc3ccccc3c2)cc1Br
InChIKey: SSARAOHVKXASDW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9396 nM (pChEMBL 5.03000020980835)
Descriptors: MW 462.32, ALogP 4.27, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: DIJWJRZQBAUOAG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 308.33, ALogP 1.76, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCn2ccc(C)n2)cc1
InChIKey: RVSLCEAMJIJAET-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 301.35, ALogP 2.4, HBA 5, HBD 1, PSA 73.22, QED 0.83
Compound (SMILES): O=C(O)c1cn(-c2ccccc2)nc1C(=O)c1ccccc1
InChIKey: OSUCPNVWCNCVPQ-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 292.29, ALogP 2.8, HBA 4, HBD 1, PSA 72.19, QED 0.75
Compound (SMILES): O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(Cl)cc1
InChIKey: JQIGIYGSOWUONU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.89, ALogP 4.6, HBA 4, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)Cc3ccc(OC)cc3)cc21
InChIKey: RQNSFALVZOBPCP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.52, ALogP 5.01, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)s1
InChIKey: OOHYIWJFBFVLNR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.42, ALogP 3.49, HBA 5, HBD 1, PSA 83.55, QED 0.73
Compound (SMILES): CCCc1ccc2oc(C(=O)N(C)Cc3cnccn3)c(C)c2c1
InChIKey: PSYSZKZPZWHMDO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.4, ALogP 3.76, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): Cc1ccc(Cn2ncn3c(cc4ccccc43)c2=O)cc1
InChIKey: YRGBENNLPMJXPZ-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 289.34, ALogP 3.01, HBA 4, HBD 0, PSA 39.3, QED 0.57
Compound (SMILES): N#CC12CCCCC1CC1CCCCC1(C#N)N2N
InChIKey: DJHOEOZXGCGNIG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.37, ALogP 2.47, HBA 4, HBD 1, PSA 76.84, QED 0.68
Compound (SMILES): Oc1cnnc(Nc2ccccc2)n1
InChIKey: XJANMFIZMSJZEJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29856 nM (pChEMBL 4.525000095367432)
Descriptors: MW 188.19, ALogP 1.32, HBA 5, HBD 2, PSA 70.93, QED 0.74
Compound (SMILES): CCOc1ccc2nc(SCc3ccccc3C#N)sc2c1
InChIKey: BHPWNKCHZIKBFQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.45, ALogP 4.86, HBA 5, HBD 0, PSA 45.91, QED 0.63
Compound (SMILES): Cn1cc(SCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: UWICPNUYLJPKJF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 3.62, HBA 4, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): CC[C@]12CN3C[C@](CC)(CN(C1)C31C(=O)N(C)c3ccc(C)cc31)C2=O
InChIKey: GDHKAPVLGLPBQH-WCRBZPEASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.47, ALogP 2.13, HBA 4, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): CCCc1cc(C(=O)Nc2cc(OC)ccc2OC)cs1
InChIKey: KXKIJEKATXOQIE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.4, ALogP 3.97, HBA 4, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CSCCSCC(=O)N2CCC(C(=O)OCC)CC2)CC1
InChIKey: YCPOCLYEKBQMSW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.67, ALogP 2.06, HBA 8, HBD 0, PSA 93.22, QED 0.32
Compound (SMILES): COC(=O)c1ccc(Oc2coc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc3c2=O)cc1
InChIKey: UQTKLXFYDMANEU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 447.4, ALogP 4.86, HBA 8, HBD 0, PSA 118.11, QED 0.22
Compound (SMILES): O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: BAFNKJVFRWCKTC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.5, ALogP 3.85, HBA 8, HBD 1, PSA 91.16, QED 0.43
Compound (SMILES): O=C(Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1)C1CC1
InChIKey: DZYZTAAFGGAFMW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.39, ALogP 4.36, HBA 7, HBD 1, PSA 111.16, QED 0.42
Compound (SMILES): CC(C)(C)CNC(CO)C12CC3CC(CC(C3)C1)C2.Cl
InChIKey: VFHQPLSGRWTVAS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.44, ALogP 3.2, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NC(c1ccccc1)c1ccccc1
InChIKey: RILPIDFJGWAFFY-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 377.49, ALogP 5.8, HBA 1, HBD 1, PSA 29.1, QED 0.45
Compound (SMILES): Cc1ccc(N=C(S)c2ccc(N(C)C)cc2)cc1
InChIKey: LJACZIFBPQBKSH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.4, ALogP 4.07, HBA 2, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(OC)c(OC)c3)nc2SCC(=O)Nc2ccccc2)cc1
InChIKey: GRKKHMDVMPOIOP-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 475.57, ALogP 5.5, HBA 6, HBD 2, PSA 85.47, QED 0.31
Compound (SMILES): COc1cccc(C(=O)NCc2ccccc2OC)c1
InChIKey: YJCGNRBTWXFYKZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.32, ALogP 2.63, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): O=C(Nc1nnc(CCc2ccccc2)s1)C1CCCO1
InChIKey: YLZYMULMCSPGII-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 303.39, ALogP 2.44, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): OC1Cn2ccc[n+]2C1.[Cl-]
InChIKey: BYBBDRGDEYLADB-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 125.15, ALogP -0.85, HBA 2, HBD 1, PSA 29.04, QED 0.45
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIKey: STJGARBPQYFNNQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.43, ALogP 1.31, HBA 7, HBD 1, PSA 119.08, QED 0.55
Compound (SMILES): CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1
InChIKey: WSSJONWNBBTCMG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.35, ALogP 3.76, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CCC(C(=O)N1CCc2cc(OC)c(OC)cc2C1)c1ccccc1
InChIKey: UWOLSHMJMVLTMZ-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 339.44, ALogP 3.78, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): N#CC(c1ccc(O)cc1)N1CCCCC1
InChIKey: HNFAREZIVBKEJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman colorimetric method
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 216.28, ALogP 2.44, HBA 3, HBD 1, PSA 47.26, QED 0.83
Compound (SMILES): Cc1ccc(/C=C2\OC(=O)c3ccccc32)cc1
InChIKey: HYLSWFOHDJRUGQ-GDNBJRDFSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 236.27, ALogP 3.66, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): CCCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O
InChIKey: XDXZCXMPEHIXNU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.6, ALogP 2.87, HBA 6, HBD 2, PSA 102.2, QED 0.37
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc(Cl)cc1CNCC1CCCO1
InChIKey: AQZAIALQORLXJG-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 241.72, ALogP 2.31, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): O=C(O)C1CC(c2ccccc2)=Nc2ccccc2S1
InChIKey: BUHNCRFGISFTRP-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 283.35, ALogP 3.76, HBA 3, HBD 1, PSA 49.66, QED 0.91
Compound (SMILES): CCOC(=O)c1ccc2c(c1)[n+](CCO)c(C)n2CC.[I-]
InChIKey: NJNIZQXWGUDYQQ-UHFFFAOYSA-M
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.34, ALogP 1.43, HBA 4, HBD 1, PSA 55.34, QED 0.66
Compound (SMILES): CCOc1ccc(Cl)cc1S(=O)(=O)NCc1ccccn1
InChIKey: BZLHCVHTKSCLPS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.81, ALogP 2.61, HBA 4, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): C[C@@]12Cc3cnc(-c4ccccc4)nc3C[C@@H]1CC[C@@H]1[C@H]3CC[C@@](C)(O)[C@]3(C)CC[C@@H]12
InChIKey: PHBHRCDYKYBQFC-NLYYCJMXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.61, ALogP 5.85, HBA 3, HBD 1, PSA 46.01, QED 0.63
Compound (SMILES): CC(C)c1ccc(Nc2cc(C(=O)NCCCN(C)Cc3ccccc3)c3ccccc3n2)cc1
InChIKey: BSXIZHLPFVZOHB-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 466.63, ALogP 6.35, HBA 4, HBD 2, PSA 57.26, QED 0.27
Compound (SMILES): CCn1nnc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)n1
InChIKey: CXYVFMZGRKGLRW-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 361.36, ALogP 2.72, HBA 7, HBD 1, PSA 102.91, QED 0.56
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)c2ccc(C(C)(C)C)cc2)N2CCCC2)cc1
InChIKey: KHJFPIJEYBHQFD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.58, ALogP 4.62, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): CC(C)OC(=O)COc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1
InChIKey: UDCPBMQBWQIBHG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.36, ALogP 3.7, HBA 7, HBD 0, PSA 108.88, QED 0.28
Compound (SMILES): COC(=O)C(c1ccccc1)N1CCCCCC1.Cl
InChIKey: AWJQSIWTDMWZCO-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 247.34, ALogP 2.78, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Nc1ncc(-c2ccccc2)c(-c2ccc(OCc3ccccc3)cc2O)n1
InChIKey: MFOLFNOAAAKJMQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.42, ALogP 4.68, HBA 5, HBD 2, PSA 81.26, QED 0.53
Compound (SMILES): Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: QQFAOBCJMZDGFZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.45, ALogP 3.01, HBA 4, HBD 0, PSA 55.2, QED 0.73
Compound (SMILES): Cc1nc2c(ccc3nc(NC(=O)Cc4ccccc4)sc32)s1
InChIKey: PNEXVEIQNSGDMV-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 339.45, ALogP 4.4, HBA 5, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1OC(=O)c1ccc(Br)o1
InChIKey: AAHXLOOJBWXTBU-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 325.11, ALogP 3.05, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): CCC(=O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1
InChIKey: QPQHTAWHTNVYKC-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 346.43, ALogP 3.44, HBA 4, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCn1cc(S(=O)(=O)CC(=O)N2CCc3ccccc32)c2ccccc21
InChIKey: PTLZHMGKOSQYJV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.46, ALogP 3.02, HBA 4, HBD 0, PSA 59.38, QED 0.71
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C(S)NC1c1cccs1
InChIKey: HTKQPTVAKQQRAC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.4, ALogP 2.68, HBA 5, HBD 2, PSA 50.69, QED 0.51
Compound (SMILES): Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)nc2c1
InChIKey: WSXGZRRQHIZPTM-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 453.45, ALogP 6.53, HBA 6, HBD 1, PSA 111.41, QED 0.24
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(CCNC(=O)c3cccs3)n2C)n1
InChIKey: YOGBDDGXOXEUAS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.56, ALogP 2.34, HBA 9, HBD 2, PSA 101.8, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)Nc2sc(=S)n(C)c2C)cc1
InChIKey: OTOCUDZQQRYCDO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.42, ALogP 3.78, HBA 5, HBD 2, PSA 55.29, QED 0.85
Compound (SMILES): CCCCCc1c(O)nc2ccccc2c1O
InChIKey: MENXPFSNCCRVOS-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 231.29, ALogP 3.38, HBA 3, HBD 2, PSA 53.35, QED 0.79
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)c2cccnc12
InChIKey: VHFPNBBCTOPTSY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.53, ALogP 3.15, HBA 6, HBD 0, PSA 71.97, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIKey: KTBYYFABLDEWPS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.84, ALogP 4.42, HBA 5, HBD 1, PSA 87.95, QED 0.53
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: DXJUCZSIXSAJPN-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 329.38, ALogP 2.65, HBA 5, HBD 0, PSA 76.3, QED 0.74
Compound (SMILES): COc1ccc(OC)c(/C=C2\SC(NNC(=O)c3ccc4ccccc4c3)=NC2=O)c1
InChIKey: DFNVHTKDLWMXJS-MOSHPQCFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.49, ALogP 3.76, HBA 6, HBD 2, PSA 89.02, QED 0.48
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1
InChIKey: BUQHVFKKCFXOMD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.47, ALogP 2.76, HBA 6, HBD 1, PSA 105.4, QED 0.84
Compound (SMILES): CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1N=C(S)NCCCOC
InChIKey: TUUALSFAQRNVSB-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 437.59, ALogP 4.34, HBA 6, HBD 3, PSA 81.18, QED 0.21
Compound (SMILES): CC(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: OWXNFDHGFXFSPD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.51, ALogP 1.65, HBA 10, HBD 1, PSA 117.34, QED 0.45