lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CC(c2c(F)cccc2Cl)=NO1
InChIKey: MOQXWGHCADOMBQ-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 362.74, ALogP 3.34, HBA 5, HBD 1, PSA 69.15, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)OC1CC2CC1C1CCCC21
InChIKey: BSSGYMIQTPTXKN-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 271.36, ALogP 4.06, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): Brc1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HTHGAIADRJRJOY-SNVBAGLBSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 283.19, ALogP 2.91, HBA 3, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IUKPYMLGWYKPRW-SLPAIBBYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 663.77, ALogP 5.06, HBA 8, HBD 1, PSA 110.54, QED 0.25
Compound (SMILES): Cc1ccc(N(Cc2ccco2)C(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIKey: KXYUAOUWUCUDTA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.48, ALogP 3.69, HBA 4, HBD 0, PSA 70.83, QED 0.63
Compound (SMILES): Cc1ccc(-c2csc3nnc(SCC(=O)Nc4nsc(-c5ccccc5)n4)n23)cc1
InChIKey: RQCMBGOLKWZWSI-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 464.6, ALogP 5.02, HBA 9, HBD 1, PSA 85.07, QED 0.36
Compound (SMILES): CC(=O)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1
InChIKey: UDWVPCKQKOFUNR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.35, ALogP 4.66, HBA 2, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CCOC(=O)/C(=C\c1ccccc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1
InChIKey: ILAAJMWXHYLNQV-ZHZULCJRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.5, ALogP 5.52, HBA 6, HBD 1, PSA 72.47, QED 0.17
Compound (SMILES): CN(C)c1ccc(NC(=O)Oc2ccccc2)cc1
InChIKey: ONMIXKXTPKQWAZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.31, ALogP 3.36, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: IREYBTTUTCTPMN-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.47, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): CNC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: MRLFYPMAPNGUIL-KNLNXMFASA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.49, ALogP 4.06, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): COc1ccc(Cn2c(C(=O)O)c(CNCc3cccc(OC)c3)c3ccc(C)cc32)cc1
InChIKey: YLUNSEAJKBJDEW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.53, ALogP 5, HBA 5, HBD 2, PSA 72.72, QED 0.38
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccccc3)cs2)n1
InChIKey: LSBCOVVXPPHMML-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1cc(NC(=O)c2ccc(COc3ccccc3Br)o2)cc(OC)c1OC
InChIKey: NXXNVRTZCWKFAL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.3, ALogP 4.9, HBA 6, HBD 1, PSA 79.16, QED 0.51
Compound (SMILES): COc1ccc(Nc2ncnc3scc(-c4ccc(OC)cc4)c23)cc1
InChIKey: IBLVRWXMJGVKAV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.44, ALogP 5.12, HBA 6, HBD 1, PSA 56.27, QED 0.53
Compound (SMILES): N#Cc1cc(C#N)c(N2CCN(c3ccccn3)CC2)nc1N
InChIKey: HLNNKQLCUWHCKE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.35, ALogP 1.13, HBA 7, HBD 1, PSA 105.86, QED 0.89
Compound (SMILES): Cl.Oc1ccccc1Nc1nc(NCC2CCCO2)c2ccccc2n1
InChIKey: BPXNOCCZDJFIRP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.4, ALogP 3.67, HBA 6, HBD 3, PSA 79.3, QED 0.62
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)c2c[nH]c3ccccc23)c1OC
InChIKey: SOHSMAHAMNIVTN-ZHACJKMWSA-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 365.39, ALogP 3.62, HBA 5, HBD 1, PSA 77.62, QED 0.39
Compound (SMILES): CCc1ccc(C2CC(c3ccco3)=NN2S(C)(=O)=O)cc1
InChIKey: OAOCQEHAIHFWPC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67528 nM (pChEMBL 4.171000003814697)
Descriptors: MW 318.4, ALogP 2.95, HBA 4, HBD 0, PSA 62.88, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccco3)CC2)cc1
InChIKey: TVYWOJUGDHYQCV-RMKNXTFCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.44, ALogP 2.13, HBA 4, HBD 0, PSA 70.83, QED 0.78
Compound (SMILES): CCOc1ccc2nc(SCCNS(=O)(=O)c3ccccc3)sc2c1
InChIKey: QHMWBHIHNAIJMQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.54, ALogP 3.77, HBA 6, HBD 1, PSA 68.29, QED 0.47
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(OC)c(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cc1
InChIKey: JHUZXKHQDVCOQQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 496.99, ALogP 3.98, HBA 6, HBD 1, PSA 102.01, QED 0.51
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)n1
InChIKey: VZZODCGNTWDMEL-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. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.49, ALogP 5.35, HBA 6, HBD 2, PSA 76.77, QED 0.4
Compound (SMILES): O=C(Nc1ccc(F)cc1)OCCOc1ccc([N+](=O)[O-])cc1
InChIKey: UKTZQKOLUAZBCA-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 320.28, ALogP 3.36, HBA 5, HBD 1, PSA 90.7, QED 0.5
Compound (SMILES): C=CCNC1=N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CC
InChIKey: QRAQFMGBNQWDKW-INIZCTEOSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.4, ALogP 2.64, HBA 5, HBD 1, PSA 53.93, QED 0.67
Compound (SMILES): COc1ccccc1OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: GIUUBBNBSJSFNI-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 383.83, ALogP 5.16, HBA 4, HBD 1, PSA 56.79, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)Cn3c(C)nc4ccccc43)cc12
InChIKey: GGUNLVLBVWXPDD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.5, ALogP 3.76, HBA 7, HBD 1, PSA 78.51, QED 0.46
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc(Br)cc3)cc21
InChIKey: HHERSVMSBVIRIN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.37, ALogP 2.28, HBA 7, HBD 1, PSA 85.57, QED 0.62
Compound (SMILES): Oc1c(CN2CCCC2)cc(COCc2ccccc2)c2cccnc12
InChIKey: LTGLGIQQZXSLLF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  3780 nM (pChEMBL 5.422999858856201)
Descriptors: MW 348.45, ALogP 4.25, HBA 4, HBD 1, PSA 45.59, QED 0.72
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1cccs1)C(=O)c1ccccc1O
InChIKey: GAJPKFGHINILBM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.6, ALogP 4.39, HBA 6, HBD 2, PSA 88.1, QED 0.37
Compound (SMILES): CN(C)c1ncccc1-c1nc2ccccc2s1
InChIKey: HTPGHMDKMWXALJ-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 255.35, ALogP 3.42, HBA 4, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): CCN1CCN(CCOc2ccc(Br)cc2C)CC1.O=C(O)C(=O)O
InChIKey: YYNICXAWIQCYDO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 327.27, ALogP 2.77, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): Cc1nn(CC(=O)c2ccccc2Cl)c(C)c1[N+](=O)[O-]
InChIKey: UITVJAJUEDURGU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.71, ALogP 2.94, HBA 5, HBD 0, PSA 78.03, QED 0.49
Compound (SMILES): CCOc1ccc2c(c1)[n+]([O-])c1c([n+]2[O-])CCCC1
InChIKey: CJPPGYKPWXEGHT-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 260.29, ALogP 1.38, HBA 3, HBD 0, PSA 63.11, QED 0.61
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3[nH]c(-c4ccccc4)nc3c2)n1
InChIKey: AAABHMIRDIOYOK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.35, ALogP 3.12, HBA 6, HBD 2, PSA 118.74, QED 0.43
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)cc2)c2ccccn2c1CCc1ccncc1
InChIKey: VHWCDDOINIMOMJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.43, ALogP 4.82, HBA 3, HBD 1, PSA 46.4, QED 0.55
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: AYGIWEIKQIFOAC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.3, ALogP 6.77, HBA 4, HBD 1, PSA 68.27, QED 0.32
Compound (SMILES): C[C@@H](C(=O)N[C@@H](CO)Cc1ccccc1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: ACGNORVVGCXOJV-JJMVFDMJSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 500.64, ALogP 5.04, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): COCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCC1)c1cc(OC)ccc1OC
InChIKey: IFYDGNLBHWWENH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.58, ALogP 2.72, HBA 8, HBD 1, PSA 107.81, QED 0.44
Compound (SMILES): CSc1ccccc1-n1nnnc1SCc1ccccc1
InChIKey: ODKOKGODZNBISN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.44, ALogP 3.68, HBA 6, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC
InChIKey: JYYFMIOPGOFNPK-XSHSMGBESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.49, ALogP 6.14, HBA 2, HBD 0, PSA 26.3, QED 0.22
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NNC(=O)c3ccccc3)sc2n1
InChIKey: XPCFITJFVOREEZ-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 340.41, ALogP 2.57, HBA 5, HBD 3, PSA 97.11, QED 0.62
Compound (SMILES): CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1
InChIKey: UNOPOWALCNACJU-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.42, ALogP 3.85, HBA 6, HBD 1, PSA 92.87, QED 0.6
Compound (SMILES): NC(=O)c1sc2nc(N3CCCCC3)c3c(c2c1N)CCCC3
InChIKey: IDNOXGMSHPHHRF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.46, ALogP 2.85, HBA 5, HBD 2, PSA 85.24, QED 0.89
Compound (SMILES): CO[C@H]1COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C
InChIKey: BSNPSCNZVCCRLH-WVFOERFLSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 543.66, ALogP 3.47, HBA 8, HBD 0, PSA 100.6, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2nc3ccccc3[nH]2)cc1
InChIKey: YJEZTJVPPWLOOR-FMIVXFBMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.42, ALogP 3.72, HBA 5, HBD 2, PSA 84.83, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCC(Cn4c(=S)[nH]c5ccccc5c4=O)CC3)CC2)cc1
InChIKey: LOIZBJVKBCDYBR-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 492.65, ALogP 4.22, HBA 6, HBD 1, PSA 70.57, QED 0.54
Compound (SMILES): S=C(Nc1ccc(Oc2ccc(NC(=S)NC3CCCCC3)cc2)cc1)NC1CCCCC1
InChIKey: WMLUANCVRXUPAV-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 482.72, ALogP 6.72, HBA 3, HBD 4, PSA 57.35, QED 0.34
Compound (SMILES): CCc1ccc(Nc2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)s2)cc1
InChIKey: JTVIISKFMMIOEF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.52, ALogP 4.15, HBA 8, HBD 2, PSA 93.21, QED 0.43
Compound (SMILES): CCCn1c(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: OAWXOQUUSWBOLR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 486.6, ALogP 1.29, HBA 10, HBD 0, PSA 94.6, QED 0.46
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)NC1(N2)C(=O)Nc2ccccc21
InChIKey: GWLRDSXEAJOUHI-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 299.29, ALogP -0.27, HBA 7, HBD 3, PSA 97.16, QED 0.62
Compound (SMILES): COC(=O)c1ccc(CN2C(=O)C3CCCCC3C2=O)o1
InChIKey: DLCVRBKLVKDPFR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.3, ALogP 1.74, HBA 5, HBD 0, PSA 76.82, QED 0.63
Compound (SMILES): Cc1cccc(N=Nc2c[nH]nc2-c2ccco2)c1
InChIKey: LUEQARWVQDBAKP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.28, ALogP 4.39, HBA 4, HBD 1, PSA 66.54, QED 0.7
Compound (SMILES): CCc1nnc(NC(=O)CN2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)SC2=S)s1
InChIKey: IEHHDBRSIMPCEF-JYRVWZFOSA-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 480.59, ALogP 2.97, HBA 10, HBD 1, PSA 102.88, QED 0.45
Compound (SMILES): CCOC(=O)C(C)On1c(-c2cccc(Cl)c2)nc2ccc([N+](=O)[O-])cc21
InChIKey: CTEGWISSCJWAIJ-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 389.8, ALogP 3.65, HBA 7, HBD 0, PSA 96.49, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NS(=O)(=O)c2ccccc2)n1
InChIKey: SBQLLFDUALJJPP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.51, ALogP 2.79, HBA 8, HBD 2, PSA 128.1, QED 0.41
Compound (SMILES): CC1CCCCN1C(=O)CSc1nc(C2CC2)nc2c1cnn2-c1ccccc1
InChIKey: BMMGAFAKLXXYCH-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 407.54, ALogP 4.19, HBA 6, HBD 0, PSA 63.91, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): COc1ccc(C(=O)CSC#N)cc1OC
InChIKey: WAIJFLLFDYMRFP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.28, ALogP 2.1, HBA 5, HBD 0, PSA 59.32, QED 0.58
Compound (SMILES): O=C(CCNc1cccc(Cl)c1)c1cccs1
InChIKey: UNRWKBAEJWBSNG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 265.76, ALogP 4.09, HBA 3, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1cc2c(C(=O)NCc3ccc4c(c3)OCO4)cn(CC(C)C)c(=O)c2cc1OC
InChIKey: WFXURHYNDOFSJQ-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 438.48, ALogP 3.33, HBA 7, HBD 1, PSA 88.02, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1Cl
InChIKey: XFZIRHXRSGOHFQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.79, ALogP 3.41, HBA 3, HBD 3, PSA 70.23, QED 0.81
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1
InChIKey: VAVQQQLCEHCQFJ-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 480.62, ALogP 4.84, HBA 5, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): O=C(CCl)NCc1c(Cl)cccc1-n1cccc1
InChIKey: LWBCMDZSFPGJCQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.16, ALogP 2.99, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c2cc(OC)c(OC)cc2c1=O
InChIKey: ABIOYYPLFPXVQL-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 463.53, ALogP 3.2, HBA 7, HBD 0, PSA 81.08, QED 0.52
Compound (SMILES): O=C(CCC1CCCCC1)Nc1nc[nH]n1
InChIKey: UZEDCSMOVBZQDH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 2.1, HBA 3, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)c1cccc(OC)c1OC
InChIKey: CQBHRJUEHIWBOG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 335.79, ALogP 3.93, HBA 4, HBD 1, PSA 56.79, QED 0.9
Compound (SMILES): CC(C)c1ccc(NCCC(=O)c2ccc(Br)cc2)cc1
InChIKey: NMGFSQGJRIPVSB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.27, ALogP 5.26, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/C=C/c3ccco3)C2=O)cc1
InChIKey: KAAOWFYJWYUWIZ-RPGBBNPCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.32, ALogP 2.81, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): O=C(O)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: LTHZCMUIXGRIOH-MJGOQNOKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 340.38, ALogP 3.19, HBA 4, HBD 2, PSA 75.99, QED 0.84
Compound (SMILES): Fc1ccc(NC(S)=Nc2ccc(Br)cc2)cc1
InChIKey: KJFDGACHNSDKAG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.21, ALogP 4.62, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-]
InChIKey: JVWBAUKOGXNOAK-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 458.43, ALogP 4.41, HBA 7, HBD 2, PSA 136.59, QED 0.31
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc(CO)cc1Cl
InChIKey: GAAREPHHNDVEFS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.76, ALogP 2.86, HBA 4, HBD 2, PSA 67.79, QED 0.86
Compound (SMILES): COCC(=O)Nc1nc2ccc(C)cc2s1
InChIKey: JLUTZYYSFNIMIN-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 236.3, ALogP 2.19, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): COc1ccccc1CNC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZZSVRRXTGNHXKH-HNNXBMFYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 328.37, ALogP 2.19, HBA 3, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1
InChIKey: ZKYDLRGHTUTUQX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.42, ALogP 5.04, HBA 5, HBD 1, PSA 93.45, QED 0.25
Compound (SMILES): CCc1cccc(NC(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)c1
InChIKey: MNXCEKJABDWNME-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.47, ALogP 4.12, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccc(Cl)cc3)C12
InChIKey: MIPUARQYLXBKLS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.88, ALogP 6.12, HBA 3, HBD 0, PSA 29.43, QED 0.51
Compound (SMILES): CCOC(=O)C1CCCCN1Cc1cc(Cl)ccc1O
InChIKey: KUBBNQREZPYWIB-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 297.78, ALogP 2.96, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Cc1cccn2c(=O)c3c(nc12)N1CCC(Cc2ccccc2)CC1C1(C3)C(=O)N(C)C(=O)N(C)C1=O
InChIKey: YPGAJWXIAHOGKI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.57, ALogP 2.42, HBA 7, HBD 0, PSA 95.3, QED 0.5
Compound (SMILES): c1ccc(CCNc2nc(-c3cccnc3)cs2)cc1
InChIKey: UCRCFPODINPNEY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 281.38, ALogP 3.86, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccccc4)CC3)cn(C3CCCC3)c(=O)c21
InChIKey: JNXNSDPHFKFSLD-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.57, ALogP 4.57, HBA 5, HBD 0, PSA 50.48, QED 0.46
Compound (SMILES): Ic1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: WSLTYZVXORBNLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 508.45, ALogP 5.68, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): O=C(Cn1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1)Nc1ccccc1-n1cccc1
InChIKey: BCXHPQZURHAQSV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 477.55, ALogP 2.55, HBA 8, HBD 1, PSA 115.01, QED 0.44
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc1
InChIKey: ODHZHUVEHIIDQS-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 396.36, ALogP 1.93, HBA 6, HBD 2, PSA 130.08, QED 0.43
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(C(=O)Nc2ccco2)c1
InChIKey: VGFUOIZPRCLXSO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.38, ALogP 3.77, HBA 4, HBD 2, PSA 71.34, QED 0.75
Compound (SMILES): Cc1cc(C)n(-c2ccc(N3CCOCC3)nn2)n1
InChIKey: GVLONADNZUMIGN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 1.12, HBA 6, HBD 0, PSA 56.07, QED 0.81
Compound (SMILES): Oc1nc(CN2CCc3ccccc3C2)nc2ccccc12
InChIKey: OWYSIIKDOFKHFI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.35, ALogP 2.89, HBA 4, HBD 1, PSA 49.25, QED 0.79
Compound (SMILES): O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)N1CCCCCC1
InChIKey: VILRGRHXDJEQKX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.45, ALogP 3.55, HBA 6, HBD 0, PSA 89.23, QED 0.45
Compound (SMILES): O=C1/C(=C\c2ccc(Br)o2)Cc2ccccc21
InChIKey: UHDGPPPQZZCIQF-NTMALXAHSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 27590 nM (pChEMBL 4.559999942779541)
Descriptors: MW 289.13, ALogP 3.86, HBA 2, HBD 0, PSA 30.21, QED 0.75
Compound (SMILES): CC1CN(CC(O)COc2ccccc2C(C)(C)C)CC(C)O1.Cl
InChIKey: UUUPNHIOKKYCAS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.46, ALogP 2.83, HBA 4, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): CCOC(=O)N1CCC(Nc2cccc(SC)c2)CC1
InChIKey: MVDGKJXUKZSMBW-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 294.42, ALogP 3.44, HBA 4, HBD 1, PSA 41.57, QED 0.86