lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc(NC(S)=Nc2cc(Cl)cc(Cl)c2)cc(C(=O)OC)c1
InChIKey: FKMVQRLELYQYIS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.28, ALogP 4.6, HBA 5, HBD 2, PSA 76.99, QED 0.33
Compound (SMILES): COc1ccc(-c2cc3n(n2)CCc2nc4ccccc4n2-3)cc1
InChIKey: CISJKMSWAPXOGX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.36, ALogP 3.45, HBA 5, HBD 0, PSA 44.87, QED 0.57
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@@]3(C)[C@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@]2(C)O1
InChIKey: OHCQJHSOBUTRHG-XHNDKTHXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.51, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): COc1cc(C=O)ccc1OCCOCCOc1ccccc1Cl
InChIKey: YXSCLWGULPTWRO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.8, ALogP 3.64, HBA 5, HBD 0, PSA 53.99, QED 0.48
Compound (SMILES): CC1(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)CCCCC1
InChIKey: YZFWTZACSRHJQD-OAHLLOKOSA-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 333.45, ALogP 3.93, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): Cc1cccc[n+]1C1C(c2ccccc2)C(C#N)=C([C-](C#N)C#N)NC1(O)C1CC1
InChIKey: BHQKVVGNCAIGEQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.47, ALogP 2.71, HBA 5, HBD 2, PSA 107.51, QED 0.61
Compound (SMILES): CN(C)C(CNC(=O)NC1CCCCC1)c1cccnc1
InChIKey: RWFNFUMUAWTATD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 290.41, ALogP 2.32, HBA 3, HBD 2, PSA 57.26, QED 0.87
Compound (SMILES): CCCCCn1c(=N)n(CC(O)COc2ccccc2OC)c2ccccc21.Cl
InChIKey: VTPYMYCDPZDVPK-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 383.49, ALogP 3.56, HBA 6, HBD 2, PSA 72.4, QED 0.53
Compound (SMILES): CCCCn1c(SCC(N)=O)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: PSNSJNXUALLYFL-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.48, ALogP 1.61, HBA 7, HBD 1, PSA 90.45, QED 0.58
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(C)c(O)n2)sc2c1CCCC2
InChIKey: PJQWEJMGPXYCRG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 408.51, ALogP 2.73, HBA 9, HBD 2, PSA 114.3, QED 0.55
Compound (SMILES): Cc1cnc(CNc2cc(-c3cccc(C#N)c3)ncn2)cn1
InChIKey: WQTVNDGJPAEYTG-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 302.34, ALogP 2.73, HBA 6, HBD 1, PSA 87.38, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C)c4ccccc34)o2)cc1
InChIKey: DINSJQMWTWLBBX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.41, ALogP 5.67, HBA 3, HBD 1, PSA 51.47, QED 0.51
Compound (SMILES): O=C(/C=C\c1cccs1)c1c(O)ccc2ccc(=O)oc12
InChIKey: YIEQCEHJISSTDA-ALCCZGGFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.32, ALogP 3.46, HBA 5, HBD 1, PSA 67.51, QED 0.46
Compound (SMILES): Cc1n[nH]c2c1C(c1cc(Br)cs1)C(C#N)=C(N)O2
InChIKey: VIJQCQDBDUDSBN-UHFFFAOYSA-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 = 14650 nM (pChEMBL 4.829999923706055)
Descriptors: MW 337.2, ALogP 2.76, HBA 5, HBD 2, PSA 87.72, QED 0.84
Compound (SMILES): COC(=O)c1c(N)n(-c2ccc(NC(C)=O)cc2)c2nc3ccccc3nc12
InChIKey: NXVDZSIYJQNOHD-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 375.39, ALogP 2.9, HBA 7, HBD 2, PSA 112.13, QED 0.53
Compound (SMILES): Nc1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1
InChIKey: HYLOSPCJTPLXSF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.31, ALogP 2.26, HBA 4, HBD 3, PSA 92.42, QED 0.58
Compound (SMILES): C=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccc(OC)cc2)c(O)c1
InChIKey: DCWVJNHRWVAOOD-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 379.42, ALogP 4.19, HBA 7, HBD 2, PSA 99.72, QED 0.59
Compound (SMILES): Clc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)c(Cl)c1
InChIKey: RSVUNMIJFOWNJN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.22, ALogP 4.33, HBA 7, HBD 0, PSA 65.45, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1
InChIKey: OADDHNXPPJJDIZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.17, ALogP 4.22, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCc1ccc2nc(NC(=O)c3cc(C)on3)sc2c1
InChIKey: KWRYCYRMBFYUMT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.34, ALogP 3.41, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIKey: MMEARNYBYHDVGN-VQHVLOKHSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 339.35, ALogP 3.24, HBA 5, HBD 1, PSA 73.86, QED 0.67
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1CCc1ccccc1
InChIKey: FSZYTUWZCVMYGD-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 342.78, ALogP 2.87, HBA 4, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): CCCC(=O)OCC(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: WOHVRQVPVZRUIK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 325.37, ALogP 4.38, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): O=C(O)c1cc(N2N=C(C(F)(F)F)/C(=C/C=C/c3ccco3)C2=O)ccc1Cl
InChIKey: SOXPXFNHPPANGT-AVFBQEPNSA-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 using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.74, ALogP 4.54, HBA 4, HBD 1, PSA 83.11, QED 0.75
Compound (SMILES): CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc(-c3ccco3)c2CO1
InChIKey: KNDWOFFJXLKMAU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.87, ALogP 4.98, HBA 6, HBD 0, PSA 85.35, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1ccc(Cl)cc1Cl
InChIKey: MOVANOMCMSQBSO-QHHAFSJGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.32, ALogP 4.78, HBA 4, HBD 1, PSA 47.56, QED 0.53
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(Cc5ccccc5)CC4)ccc3c2=O)cc1
InChIKey: PPVAGLFPZLHOLV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.56, ALogP 2.7, HBA 6, HBD 1, PSA 87.64, QED 0.45
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(CCc3ccc(C)o3)n2-c2ccccc2)cc1
InChIKey: UUANUEBEJXBMNX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.59, ALogP 4.86, HBA 8, HBD 1, PSA 99.25, QED 0.25
Compound (SMILES): COc1cc(O)c(C(C)=O)c(CC(=O)O)c1
InChIKey: UYUOIPIOTPMHKV-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 224.21, ALogP 1.23, HBA 4, HBD 2, PSA 83.83, QED 0.75
Compound (SMILES): CNc1nc(-c2ccccn2)nnc1-c1ccccc1
InChIKey: XOPKXVAUECUSFM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 263.3, ALogP 2.64, HBA 5, HBD 1, PSA 63.59, QED 0.79
Compound (SMILES): O=C(NCc1ccco1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br
InChIKey: ZRFXITGWMDMBAO-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 471.26, ALogP 4.76, HBA 6, HBD 1, PSA 72.43, QED 0.47
Compound (SMILES): Cc1ccccc1OCc1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)o1
InChIKey: AKZVZPKXJXYNRG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.41, ALogP 4.7, HBA 7, HBD 1, PSA 97.11, QED 0.49
Compound (SMILES): O=C1/C(=C\Nc2nc[nH]n2)c2ccccc2C(=O)N1Cc1ccccc1
InChIKey: JBDLAEZZVCYAPS-YBEGLDIGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.36, ALogP 2.44, HBA 5, HBD 2, PSA 90.98, QED 0.56
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: MVDCYGWRXQLGBK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.5, ALogP 4.49, HBA 3, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): CCn1c(=O)cc(SCC(=O)N2CCCCC2)c2ccccc21
InChIKey: VEJYZTFUCQYSMP-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 330.45, ALogP 3.13, HBA 4, HBD 0, PSA 42.31, QED 0.81
Compound (SMILES): O=C1C2C3C=CC(CO)(O3)C2C(=O)N1c1ccc(-c2ccccc2)cc1
InChIKey: YWKKQTJSTXXAPM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 347.37, ALogP 2.16, HBA 4, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3CO[C@@H]4[C@@H](O)C(C)=C[C@H](C(=O)O1)[C@@]34O)O2
InChIKey: AZSNMRSAGSSBNP-LZYJVDIBSA-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 875.11, ALogP 5.6, HBA 14, HBD 3, PSA 170.06, QED 0.2
Compound (SMILES): O=C(CCl)Nc1nc(-c2ccco2)c(-c2ccco2)s1
InChIKey: HZYXVMMMXAIHQN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.75, ALogP 3.84, HBA 5, HBD 1, PSA 68.27, QED 0.74
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Br)s1
InChIKey: OAJKHSVQAPNONI-LCYFTJDESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.24, ALogP 4.32, HBA 3, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): COc1ccc(C2=Nc3cc(C)ccc3OC2)cc1
InChIKey: IJSRZRBTLZHKOY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 253.3, ALogP 3.52, HBA 3, HBD 0, PSA 30.82, QED 0.82
Compound (SMILES): CCOc1ccccc1C1CC(c2ccc(Br)cc2)Nc2nc(N)nn21
InChIKey: BESIGLCFXWBKSB-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 414.31, ALogP 4.17, HBA 6, HBD 2, PSA 77.99, QED 0.67
Compound (SMILES): CC(=O)C1=C(S(=O)(=O)c2ccc(C)cc2)CS(=O)(=O)C1
InChIKey: MJIXXDBVPOZQDI-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.38, ALogP 1.04, HBA 5, HBD 0, PSA 85.35, QED 0.83
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1ccccn1
InChIKey: JAQXDSCTRKSCGR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 246.29, ALogP 2.06, HBA 5, HBD 1, PSA 67.77, QED 0.9
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)nc2cncnc2n1-c1ccccc1
InChIKey: XXMAZNSYTIVACM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.77, ALogP 3.5, HBA 5, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): COc1ccccc1[C@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@@H]1CO
InChIKey: RNRNFIGZSBZQLY-IFMALSPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.89, ALogP 4.72, HBA 4, HBD 1, PSA 45.06, QED 0.68
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: NEAKYDOWUBHCED-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.4, ALogP 3.25, HBA 6, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): CN(C)c1ncc2ncc(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: KJJVABSYLSDQEX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.31, ALogP 1.44, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(Oc3ccccc3)nc2n1Cc1cccs1
InChIKey: VYFYPBDADXRBLN-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 418.5, ALogP 4.82, HBA 8, HBD 0, PSA 69.9, QED 0.41
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4nc5ccccc5[nH]4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: ZVRIKQGMBDIQQJ-UXCOJYHUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 631.73, ALogP 4.69, HBA 7, HBD 1, PSA 109.76, QED 0.25
Compound (SMILES): Cc1nc2cnc(N3CCN(C)CC3)nc2n(CCc2ccccc2)c1=O
InChIKey: UQGZXCBAKIPPHW-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.45, ALogP 1.49, HBA 7, HBD 0, PSA 67.15, QED 0.7
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C=O
InChIKey: JDEMVNYMYPJJIM-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 = 125.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 270.25, ALogP 0.24, HBA 6, HBD 1, PSA 97.71, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)-c1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: SAERKXUSZPTMCQ-AWEZNQCLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.41, ALogP 3.17, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): c1ccc(-c2ccc(N3CC[C@@]4(CCCNC4)C3)cc2)cc1
InChIKey: VIQJQGAWSKYRNH-HXUWFJFHSA-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 292.43, ALogP 3.93, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: WNQVJOXDWAOWHB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.44, ALogP 3.74, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): COCCn1c(=O)cnc2cnc(Nc3cccc(OC)c3)nc21
InChIKey: VNIFGPODEKABQZ-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 327.34, ALogP 1.59, HBA 8, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): CC1CCN(c2ccc(-c3cccs3)nn2)CC1
InChIKey: SJRMJVICGQXDIK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.38, ALogP 3.44, HBA 4, HBD 0, PSA 29.02, QED 0.83
Compound (SMILES): Cn1cc(-c2nc3cnc(N4CCOCC4)nc3n(CCC#N)c2=O)c2ccccc21
InChIKey: ITRGAWPLAMOTLP-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 415.46, ALogP 2.1, HBA 9, HBD 0, PSA 101.86, QED 0.5
Compound (SMILES): CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C
InChIKey: FNPXMHRZILFCKX-LGXPRNDFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.58, ALogP 3.7, HBA 8, HBD 1, PSA 116.2, QED 0.56
Compound (SMILES): CN(C)c1ccc(-c2nccc(NCc3ccccc3)n2)cc1
InChIKey: IBMGDMMTBDRJGQ-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 304.4, ALogP 3.82, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Cc1cccc(CNc2nc(-c3ccc(C(=O)N(C)C)cc3)nc3ccccc23)c1
InChIKey: ICSNZHGHNQQRJD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.49, ALogP 4.92, HBA 4, HBD 1, PSA 58.12, QED 0.52
Compound (SMILES): CCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C
InChIKey: RSEPBGGWRJCQGY-LUKFGJPWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.51, ALogP 5.35, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: KPJZHOPZRAFDTN-YZVOILCLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.47, ALogP 1.94, HBA 4, HBD 2, PSA 57.5, QED 0.88
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(Oc3ccccc3)nc2n1Cc1cccs1
InChIKey: TWVCKKGIHHEMBX-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.47, ALogP 4.76, HBA 7, HBD 0, PSA 69.9, QED 0.42
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO/N=C2/c3cc(OC)ccc3O[C@@H](c3cccc(OC)c3)[C@H]2O)cc1
InChIKey: NIBMMBRHFAHQGP-HKKOGFEZSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 609.68, ALogP 6.07, HBA 9, HBD 1, PSA 97.2, QED 0.17
Compound (SMILES): COc1ccccc1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: ICGJWWMYDHGVND-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C4CC4)c3n2)cc1
InChIKey: SYAMTDZNRQLGEQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.39, ALogP 4.27, HBA 7, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3N(C)C2O1
InChIKey: OPAXVHIAQIXNAM-ABLWVSNPSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.3, ALogP 1.69, HBA 4, HBD 1, PSA 35.94, QED 0.74
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-CLFYSBASSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: UFFCTWJAUYAWNT-NLDZOOGBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.55, ALogP 5.2, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): CCc1cccc2nc3c(c([Si](CC)(CC)CC)c12)Cn1c-3cccc1=O
InChIKey: RILKKVJQPHRFFG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.58
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: VPMFQDNKZGCWGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 352.45, ALogP 4.35, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1
InChIKey: WVZSEUPGUDIELE-JTSKRJEESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.48, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: JWXGGWDICXSKTN-ZZSYSKQCSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 637.73, ALogP 4.53, HBA 8, HBD 1, PSA 110.54, QED 0.27
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: RHIRUNAIZOTTPE-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.93, ALogP 3.45, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl
InChIKey: XGLHZTBDUXXHOM-WMZJFQQLSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 274.54, ALogP 3.78, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): O=C(O)/C(=C\c1ccncc1)c1cccc2ccccc12
InChIKey: ZKEHLZUJSOVCAW-ATVHPVEESA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.31, ALogP 3.86, HBA 2, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): CCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: MJMJERJFCHYXEM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.89, ALogP 4.74, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): c1ccc(-c2ccc(N3CC4(CCNCC4)C3)cc2)cc1
InChIKey: PRMVUGXPBRPQKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.4, ALogP 3.54, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): O=C(NNC(=O)c1ccccc1F)c1cccc(-n2cccc2)c1
InChIKey: PLQQZSUVMBDIBT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Caspase 3 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-03_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 323.33, ALogP 2.69, HBA 3, HBD 2, PSA 63.13, QED 0.73
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccc(Cl)cc2)cc1
InChIKey: QWZNPWAJQMJTTR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.82, ALogP 5.24, HBA 3, HBD 2, PSA 41.49, QED 0.6
Compound (SMILES): CCCCCCCC#Cc1ccccc1/C=N/[S+]([O-])c1ccc(C)cc1
InChIKey: SCVDAEQMKWHSQK-LYBHJNIJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.54, ALogP 5.85, HBA 2, HBD 0, PSA 35.42, QED 0.25
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccccc1)c1ccccc1
InChIKey: DBOVDKXHIQFVIQ-LEAGNCFPSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.44, ALogP 4.98, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: FFHFOLPQDRCDSM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.55, ALogP 2.62, HBA 7, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c(N)c1-c1ccccc1
InChIKey: ZGYRGRPALXURFX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.34, ALogP 3.31, HBA 4, HBD 2, PSA 72.52, QED 0.59
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1
InChIKey: VMJJOVWUTRAGAS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.87, ALogP 3.33, HBA 7, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): COc1cc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC
InChIKey: DUJFBAAKSXBINP-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Inhibition of ELAV1 (unknown origin)-ARE sequence of Mushashi1 transcript complex formation after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 573.64, ALogP 5.65, HBA 8, HBD 0, PSA 96.67, QED 0.22
Compound (SMILES): CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCNCC1
InChIKey: OYNKLJWZPHDEGJ-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 = 13960 nM (pChEMBL 4.860000133514404)
Descriptors: MW 420, ALogP 4.68, HBA 4, HBD 2, PSA 62.72, QED 0.54
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.O.O
InChIKey: SRRPEXWCHWWJOC-MZGRFTCRSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): CN1CCc2cc3c(cc2[C@@H]1O)OCO3
InChIKey: YOJQZPVUNUQTDF-NSHDSACASA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 207.23, ALogP 0.89, HBA 4, HBD 1, PSA 41.93, QED 0.69
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@@H]1C(=O)c2ccccc2C(=O)[C@@H]1C
InChIKey: JKOZDGHYJBZMGU-MVFADMRVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.68, ALogP 8.85, HBA 2, HBD 0, PSA 34.14, QED 0.32
Compound (SMILES): COCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: HZELEIZOMUUMNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.41, ALogP 1.94, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1.O=P(O)(O)O
InChIKey: AFQUPAGSIINWCQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 518.06, ALogP 6.09, HBA 7, HBD 2, PSA 73.75, QED 0.23
Compound (SMILES): Cl.O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: OQZQSRICUOWBLW-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(CCC#N)c2n1
InChIKey: PAGVDJVJOBWCTQ-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.41, ALogP 1.95, HBA 7, HBD 0, PSA 87.7, QED 0.68
Compound (SMILES): O=c1c(-c2cccc(F)c2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: YYFPRONJEYGQND-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.78, ALogP 3.69, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1
InChIKey: UEGIMWFULJHODD-LJQANCHMSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.46, ALogP 3.83, HBA 8, HBD 0, PSA 88.36, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)Oc1ccc(F)cc1)c1ccccc1
InChIKey: FKDYHNBABXMOBV-ZACQAIPSSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 343.35, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.84