lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(N4CCOCC4)nc32)c1
InChIKey: XHUCKZSGJQGKGN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.41, ALogP 1.39, HBA 8, HBD 0, PSA 82.37, QED 0.69
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1
InChIKey: FHABPHDBZIXDNX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.27, ALogP 2.38, HBA 3, HBD 1, PSA 63.4, QED 0.63
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)CCCC(=O)O)ccc12
InChIKey: VFSSPFPKIUZLKN-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 289.29, ALogP 2.29, HBA 4, HBD 2, PSA 96.61, QED 0.82
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc2c(c1)OCCO2
InChIKey: UXSITFFMKWBEPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.39, ALogP 2.29, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): N#C/C(=C/c1cccs1)c1nc2ccccc2[nH]1
InChIKey: MDVSLHGZTWHJMW-NTMALXAHSA-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 251.31, ALogP 3.69, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1
InChIKey: JEZSJYMVVWXKKF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.47, ALogP 3.33, HBA 6, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): COc1cc2nc(NC(=O)c3ccco3)sc(=O)c2cc1OC
InChIKey: OHNPGTLZUDWTGC-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 10537 nM (pChEMBL 4.980000019073486)
Descriptors: MW 332.34, ALogP 2.52, HBA 7, HBD 1, PSA 90.66, QED 0.79
Compound (SMILES): COC(=O)c1c(NC(=O)CCc2ccc(C)o2)sc(C)c1C
InChIKey: TXLHNRLRGANSJF-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.4, ALogP 3.62, HBA 5, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2C1c1cccnc1
InChIKey: JEJVOQGCHMBMMF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 59820 nM (pChEMBL 4.21999979019165)
Descriptors: MW 333.33, ALogP 2.83, HBA 5, HBD 2, PSA 100.61, QED 0.75
Compound (SMILES): CCC(=O)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1C
InChIKey: XQXAKSOZBHYWDZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4151 nM (pChEMBL 5.380000114440918)
Descriptors: MW 294.36, ALogP 3.39, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cc1cc2ncn(C(=O)c3c(-c4ccccc4Cl)noc3C)c2cc1C
InChIKey: ZZRBVIJIEZEWCS-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 365.82, ALogP 4.96, HBA 5, HBD 0, PSA 60.92, QED 0.5
Compound (SMILES): C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl
InChIKey: OEJNXTAZZBRGDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.8, ALogP 5.38, HBA 0, HBD 0, PSA 0, QED 0.42
Compound (SMILES): Cc1cc(C)nc(SCNC(=O)c2ccccc2)n1
InChIKey: ZXUIXHZEVWGUHY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 273.36, ALogP 2.57, HBA 4, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): COc1cccc(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)c1
InChIKey: FDWMRCIVFWUQKG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.46, ALogP 4.05, HBA 5, HBD 0, PSA 56.57, QED 0.78
Compound (SMILES): Nc1nnc(-c2cc3c(ccc4ccccc43)oc2=O)s1
InChIKey: LZUYOBPODMYXRL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.32, ALogP 3.05, HBA 6, HBD 1, PSA 82.01, QED 0.43
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2Cl)SC1=S
InChIKey: AIZIUORFVVXUMS-LZYBPNLTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.81, ALogP 4.97, HBA 5, HBD 1, PSA 66.84, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)c3sc(N4CCCCC4)nc3n2)cc1
InChIKey: AZLNHYOVLUPYEJ-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 353.45, ALogP 4.36, HBA 5, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3nnc(-c4ccc(C)cc4)o3)cc2)cc1
InChIKey: PACKUEYOUHHCHU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.45, ALogP 4.9, HBA 5, HBD 1, PSA 77.25, QED 0.5
Compound (SMILES): CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OC(=O)c1cccs1
InChIKey: GRXWCRHRPKWVKZ-RGEXLXHISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.54, ALogP 4.59, HBA 7, HBD 1, PSA 102.01, QED 0.22
Compound (SMILES): Cc1ccc(-n2nc(C)c(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)c2Cl)cc1
InChIKey: XIBTXHFXFBAOLW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.88, ALogP 4.47, HBA 7, HBD 1, PSA 107.07, QED 0.46
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: DFSRVFCVJDNSFS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.59, ALogP 4.65, HBA 5, HBD 0, PSA 49.33, QED 0.6
Compound (SMILES): COCc1cc(C)nc(O)c1C#N
InChIKey: KLNRUMOPNATILS-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 178.19, ALogP 1.11, HBA 4, HBD 1, PSA 66.14, QED 0.74
Compound (SMILES): CCCC/C=C/C(NC(=O)c1ccccc1)c1ccccc1
InChIKey: ZAYOCMDTYQMKTE-LFIBNONCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.41, ALogP 4.9, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)N(C(C)C)C(C)C)n2Cc2ccco2)c1C
InChIKey: AHHFCAUYDSBGNI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.61, ALogP 4.85, HBA 7, HBD 0, PSA 73.39, QED 0.41
Compound (SMILES): CC1CCCN(C(=S)SCC(=O)c2cc(Br)cc(Br)c2O)C1
InChIKey: WVXUIXINYPYVRB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.25, ALogP 4.85, HBA 4, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: KBGKUJFMKJQWOL-OAHLLOKOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.48, ALogP 3.84, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): O=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCCc2ccccc21
InChIKey: UGVTWMNOEXRRCJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.47, ALogP 3.65, HBA 7, HBD 0, PSA 77.69, QED 0.61
Compound (SMILES): CCOCCCN(Cc1ccco1)C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1
InChIKey: XKFIIQRBGZOBEQ-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 424.52, ALogP 4.71, HBA 5, HBD 1, PSA 75.54, QED 0.42
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)[C@@H]4C=CC(=O)[C@]43C)[C@H]12
InChIKey: YTQIEACOYYTJSM-SGTGAOPFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 592.64, ALogP 3, HBA 10, HBD 0, PSA 139.34, QED 0.21
Compound (SMILES): CC(=O)C1=C(c2ccccc2)N=C(S)NC1c1cc(Cl)c(OC(C)C)c(Cl)c1
InChIKey: BLHUVRPHLDLWRE-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 435.38, ALogP 5.71, HBA 4, HBD 2, PSA 50.69, QED 0.59
Compound (SMILES): COCCNC1=NN=C(c2ccc(NC(C)=O)cc2)CS1
InChIKey: ZZRJKLPEGBZEAO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.39, ALogP 1.69, HBA 6, HBD 2, PSA 75.08, QED 0.81
Compound (SMILES): CC1(C)Cc2c(C#N)c(NCCCO)nc(-c3ccccc3)c2CO1
InChIKey: BFOJOHPUFKGUSR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.42, ALogP 3.27, HBA 5, HBD 2, PSA 78.17, QED 0.82
Compound (SMILES): CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1OC(C)=O
InChIKey: MMEVCAKTTZKTGD-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 368.34, ALogP 3.74, HBA 7, HBD 0, PSA 92.04, QED 0.51
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: POXFYLKDULPRTF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.42, ALogP 4.47, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=C(c1c[nH]cc1-c1ccccc1)c1cccc2ccccc12
InChIKey: ZTRVDMWZASRBBU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.36, ALogP 5.07, HBA 1, HBD 1, PSA 32.86, QED 0.53
Compound (SMILES): O=C(Nc1ccncc1)c1cncc(Br)c1
InChIKey: XLRRWKQMUTVURI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.11, ALogP 2.49, HBA 3, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3o2)cc1
InChIKey: VYHHSBHXZVSILO-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 368.34, ALogP 3.32, HBA 7, HBD 0, PSA 92.04, QED 0.52
Compound (SMILES): O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCN(c2ccccc2F)CC1
InChIKey: DXMMERWCIYVDTK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.54, ALogP 4.2, HBA 5, HBD 1, PSA 65.12, QED 0.46
Compound (SMILES): Cc1n[nH]c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n1
InChIKey: LKWYJLZHHVURSJ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.44, ALogP 3.42, HBA 5, HBD 2, PSA 79.9, QED 0.64
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1cccc(S(=O)(=O)N3CCCC3)c1)C2=O
InChIKey: CKDUZYIRTCBHLB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.43, ALogP 1.49, HBA 6, HBD 1, PSA 117.85, QED 0.62
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)cc1
InChIKey: JXJIYFMOQOYRKM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 494.57, ALogP 3.12, HBA 8, HBD 1, PSA 96.87, QED 0.42
Compound (SMILES): Cc1ccc(-n2nnc(-c3cc4ccccc4nc3Cl)n2)cc1
InChIKey: IHULSMMSXPCQND-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.77, ALogP 3.84, HBA 5, HBD 0, PSA 56.49, QED 0.53
Compound (SMILES): Cc1ccc(Cn2nc(C)c(NC(=O)c3cc(-c4ccc5c(c4)OCO5)on3)c2C)cc1
InChIKey: NKOJLQNNTHTRAZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.46, ALogP 4.49, HBA 7, HBD 1, PSA 91.41, QED 0.5
Compound (SMILES): C#CCCCC(=S)Nc1ccccc1
InChIKey: BCVBEQPOPKDGFH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.31, ALogP 3.23, HBA 1, HBD 1, PSA 12.03, QED 0.46
Compound (SMILES): COc1ccc(C(=O)CCN2CCN(c3ccccc3F)CC2)cc1.Cl
InChIKey: ZXKYWOLKKXXPEB-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 342.41, ALogP 3.23, HBA 4, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): COc1cc(N=C(S)N2CCN(C)CC2)c(OC)cc1Cl
InChIKey: XIKYPYPVGIXOEZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 329.85, ALogP 2.52, HBA 4, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1
InChIKey: XMOMOVMLWMHAOU-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 431.5, ALogP 6.02, HBA 3, HBD 2, PSA 74.85, QED 0.33
Compound (SMILES): CCCNc1c(F)c(F)c2c(C)c3ccccc3nc2c1F
InChIKey: YCRPGBKFKHMDMV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 304.32, ALogP 4.94, HBA 2, HBD 1, PSA 24.92, QED 0.55
Compound (SMILES): O=C(CC1Nc2ccccc2NC1=O)NC1CCCCC1
InChIKey: YINQSHIVHBYKHZ-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 287.36, ALogP 2.26, HBA 3, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nncn32)C1
InChIKey: AZCLYIWZBHWGCS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.41, ALogP 2.08, HBA 7, HBD 0, PSA 55.43, QED 0.53
Compound (SMILES): CC(C)c1ccccc1OCCNC(=S)NC(=O)c1cccnc1
InChIKey: RFPORNYMJCWMJS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.45, ALogP 2.89, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1
InChIKey: QYOSUELKMUHQCM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 497.08, ALogP 5.36, HBA 5, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1
InChIKey: YSXGTWQHCFHNGJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 2.64, HBA 5, HBD 1, PSA 73.86, QED 0.87
Compound (SMILES): O=[N+]([O-])/C=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: XTVWWLOLKMTJML-MDZDMXLPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.76, ALogP 4.59, HBA 3, HBD 0, PSA 48.07, QED 0.52
Compound (SMILES): CCOc1cc2c(c([N+](=O)[O-])c1)NC(C(=O)O)C1CC=CC21
InChIKey: BXECKKNQWBXRLS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.3, ALogP 2.53, HBA 5, HBD 2, PSA 101.7, QED 0.5
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: QHJHZMGPAXDRGP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 564.09, ALogP 4.66, HBA 6, HBD 3, PSA 132.88, QED 0.36
Compound (SMILES): Cc1cc(=O)oc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc12
InChIKey: NZEOJVLAZMAUNF-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 333.34, ALogP 3.04, HBA 4, HBD 1, PSA 76.38, QED 0.75
Compound (SMILES): CCCc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1
InChIKey: VJENYQKWQQOXAZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 473.6, ALogP 4.47, HBA 4, HBD 2, PSA 102.15, QED 0.39
Compound (SMILES): c1c2c(cc3sc(N4CCOCC4)nc13)OCO2
InChIKey: LXFYEPRSZCVWCQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.31, ALogP 1.86, HBA 6, HBD 0, PSA 43.82, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1
InChIKey: MTAILSKKGVMKLE-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 400.48, ALogP 3.69, HBA 5, HBD 0, PSA 69.46, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(s2)CCC(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: WVQUAKWCCMVEFC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.58, ALogP 3.15, HBA 6, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): COc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: RCJALZXFODKRKW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.5, ALogP 2.83, HBA 9, HBD 0, PSA 133.75, QED 0.3
Compound (SMILES): CCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c(O)c2ccccc21
InChIKey: RTMGPITWRBWTHG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.86, ALogP 2, HBA 6, HBD 3, PSA 117.5, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(C(=O)OCC)c2ccccn2c1=O
InChIKey: CCPCKLDLCGDBJZ-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 289.29, ALogP 1.65, HBA 6, HBD 0, PSA 74.08, QED 0.8
Compound (SMILES): COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)c1cc2c(s1)CCC2
InChIKey: IVPMWMDKYBJEME-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 422.53, ALogP 2.52, HBA 6, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): Cc1cc(C)n(-c2nc(-c3cccc(Cl)c3)cs2)n1
InChIKey: YRUFWIJTPCWFSO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.79, ALogP 4.27, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccoc1
InChIKey: GININQDBFYGKGX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.31, ALogP 3.36, HBA 5, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: AMCJWCNWFYKNKL-UNOMPAQXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 474.43, ALogP 5.11, HBA 8, HBD 0, PSA 137.41, QED 0.26
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OC)c(Cn3nc(C)c(Br)c3C)c1)C(C#N)=C(N)O2
InChIKey: VMGCLQXGMMFRAL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.4, ALogP 4.21, HBA 7, HBD 2, PSA 114.77, QED 0.53
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1
InChIKey: ICBKNQNHHJKZJX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.53, ALogP 4.08, HBA 7, HBD 1, PSA 73.97, QED 0.41
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1cc2c3ccccc3nc-2c[nH]1
InChIKey: KDNXAMZSCFZQKQ-VIFPVBQESA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 297.31, ALogP 1.96, HBA 4, HBD 2, PSA 84.08, QED 0.72
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: IQSBUWYUWOOKLJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10883 nM (pChEMBL 4.960000038146973)
Descriptors: MW 429.82, ALogP 3.01, HBA 7, HBD 0, PSA 130.61, QED 0.27
Compound (SMILES): Cc1nnc(SCC(=O)NC(=O)NCc2ccco2)n1Cc1ccccc1
InChIKey: DYQVPZFJKRIXIG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.45, ALogP 2.35, HBA 7, HBD 2, PSA 102.05, QED 0.61
Compound (SMILES): CCOc1cc(S(=O)(=O)Nc2ccc(CC)cc2)ccc1Cl
InChIKey: NWUSWVQVPQQPCB-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 339.84, ALogP 4.1, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1cc2c(cc1/C=C/[N+](=O)[O-])OCO2
InChIKey: GPZHSRJBTWPMMQ-NSCUHMNNSA-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 = 8548 nM (pChEMBL 5.070000171661377)
Descriptors: MW 223.18, ALogP 1.67, HBA 5, HBD 0, PSA 70.83, QED 0.58
Compound (SMILES): Cc1oc(-c2nc3ccccc3n2C)cc1C(=O)c1ccccc1
InChIKey: VMGGAACDBHAIPL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.36, ALogP 4.37, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): COc1cccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: AWZYKXWLZVIQJJ-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 457.55, ALogP 3.43, HBA 6, HBD 1, PSA 101.74, QED 0.56
Compound (SMILES): C=CCn1c(=S)[nH]c2ccc(Br)cc2c1=O
InChIKey: LYEDNGYQMWGSPN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.18, ALogP 3.01, HBA 3, HBD 1, PSA 37.79, QED 0.68
Compound (SMILES): CC(C)CCSc1cc(NCCO)c([N+](=O)[O-])c2nonc12
InChIKey: FWMLSXBSPIIDFE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.38, ALogP 2.67, HBA 8, HBD 2, PSA 114.32, QED 0.43
Compound (SMILES): CC1Cc2nc(SCC(=O)N3CCc4ccccc43)n(C)c(=O)c2S1
InChIKey: PUYBOQOJZDUUHP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.5, ALogP 2.5, HBA 6, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1
InChIKey: ZXIKFSUOEMZRFU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.79, ALogP 3.17, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): Cc1cc(C)n2nc3nc(N4CCCCC4)nc(-c4ccco4)c3c2n1
InChIKey: XKUWTASNRXQGAA-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 348.41, ALogP 3.54, HBA 7, HBD 0, PSA 72.35, QED 0.55
Compound (SMILES): CC(C)c1ccc(OCC(=O)Nc2cccc3c2CCCC3)cc1
InChIKey: POSHBEZYLLYQQX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.44, ALogP 4.71, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CN(C)Cc1cccc(OC)c1OC
InChIKey: ZRKMTXAMKGSLBU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.88, ALogP 3.74, HBA 5, HBD 1, PSA 60.03, QED 0.74
Compound (SMILES): Nc1cccc(-c2nc3ccc(N)cc3s2)c1
InChIKey: KYIGQQDOCAWDFB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.32, ALogP 3.13, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): CC1=C(C)C(C)=C(C#N)C(=C(C#N)C#N)N1
InChIKey: KDIQWDOHXRBUBC-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 13150 nM (pChEMBL 4.880000114440918)
Descriptors: MW 210.24, ALogP 2.02, HBA 4, HBD 1, PSA 83.4, QED 0.62
Compound (SMILES): CCc1ccc(C(=O)Nc2nnn(CC)n2)cc1
InChIKey: CXLVUYZKSPAZJP-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.29, ALogP 1.51, HBA 5, HBD 1, PSA 72.7, QED 0.89
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)cc3)C2=O)CC1
InChIKey: IJEJQSJVZKNZTB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)c1
InChIKey: YHWRFSYNXJPGNX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 5.99, HBA 3, HBD 2, PSA 67.01, QED 0.41
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NC3CCCCC3)c(=O)c2c1
InChIKey: AARBXLCRZKSNHA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.54, ALogP 3.7, HBA 4, HBD 3, PSA 108.13, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCC(C(=O)NC2CCCC2)CC1
InChIKey: JWACIMDRJKXTST-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.48, ALogP 1.34, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(C)c(C)c2)n1
InChIKey: IPMJRPNBEDTQGJ-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 255.32, ALogP 3.65, HBA 2, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): CCCN1C(=O)C2(C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C)CC32)c2ccccc21
InChIKey: TVMAWGLOBOWAHG-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 3.44, HBA 5, HBD 1, PSA 117.7, QED 0.77
Compound (SMILES): Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3
InChIKey: LJNRNRXEHFJCST-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 387.43, ALogP 2.73, HBA 5, HBD 2, PSA 105.84, QED 0.58