lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(C3CC3)c2=O)cc1
InChIKey: YONCFBGTQIMFQN-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 386.41, ALogP 3.99, HBA 7, HBD 0, PSA 79.13, QED 0.52
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(N(C)C)nc32)cc1
InChIKey: RIOMZFPBFHOKAX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.32, ALogP 1.25, HBA 7, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2
InChIKey: RLRNPHISVAQKAJ-ACCUITESSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 33270 nM (pChEMBL 4.480000019073486)
Descriptors: MW 317.34, ALogP 4.13, HBA 3, HBD 2, PSA 70.42, QED 0.75
Compound (SMILES): CN(C)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3
InChIKey: ZAEWDKBDPROWRW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.78, ALogP 3.09, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): CC(C)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC21
InChIKey: BHMAAIAPZUZRTC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 308.77, ALogP 4.06, HBA 4, HBD 2, PSA 75.4, QED 0.37
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2cccs2)cc1
InChIKey: FVTLKKXKLCRCRQ-CMDGGOBGSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 243.33, ALogP 3.87, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccccc3OC)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: LPJMIKGVKUXFKJ-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 490.56, ALogP 3.33, HBA 10, HBD 1, PSA 107.65, QED 0.36
Compound (SMILES): CCCCS(=O)(=O)/C=C\C=C/S(=O)(=O)CCCC
InChIKey: AWAPBXGSDGWNHK-OXAWKVHCSA-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 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 294.44, ALogP 2.44, HBA 4, HBD 0, PSA 68.28, QED 0.61
Compound (SMILES): C=CCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: WARZERDBFRTWKA-CMDGGOBGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.29, ALogP 3.31, HBA 4, HBD 1, PSA 61.85, QED 0.83
Compound (SMILES): O=C1/C(=C/c2ccccc2[N+](=O)[O-])COc2ccccc21
InChIKey: ZYWKDZFDUPWFBV-FMIVXFBMSA-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9798 nM (pChEMBL 5.010000228881836)
Descriptors: MW 281.27, ALogP 3.25, HBA 4, HBD 0, PSA 69.44, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3cccs3)cc2)cs1
InChIKey: FTSCAFCBIYERSG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.41, ALogP 4.43, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1
InChIKey: CMBLACABHYQMGR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.39, ALogP 1.99, HBA 5, HBD 2, PSA 57.26, QED 0.85
Compound (SMILES): Cc1cc(Sc2ncnc(N)c2[N+](=O)[O-])ncn1
InChIKey: CRZKXAVOSBDDBX-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 = 7608 nM (pChEMBL 5.119999885559082)
Descriptors: MW 264.27, ALogP 1.22, HBA 8, HBD 1, PSA 120.72, QED 0.5
Compound (SMILES): Nc1nc2ccc(-c3nc4ccccc4o3)cc2s1
InChIKey: MDRFRNBHBAVMDP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 267.31, ALogP 3.69, HBA 5, HBD 1, PSA 64.94, QED 0.57
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cn1
InChIKey: KCWMMCLQYIJURW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.59, ALogP 4.06, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: UPHYVKGODXLYCF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[N+](=O)[O-])c-2cc1O
InChIKey: ZULBKXYQNMBEJG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.3, ALogP 3.59, HBA 7, HBD 3, PSA 134.04, QED 0.21
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(OC)cc4)cc23)cc1
InChIKey: NZTULZNHJRQSHX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 520.59, ALogP 6.76, HBA 6, HBD 1, PSA 78.91, QED 0.23
Compound (SMILES): CCOP(=O)(OCC)c1nc(/C=C/c2ccccc2)oc1NCc1ccccc1
InChIKey: IGDOAXDUJOEUBU-FOCLMDBBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.43, ALogP 5.35, HBA 6, HBD 1, PSA 73.59, QED 0.45
Compound (SMILES): Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccco3)cnn2c1C
InChIKey: GAHQFNDOSBCDJM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 3.77, HBA 5, HBD 1, PSA 72.43, QED 0.58
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccc(-c4ccccc4)cc3)n2)o1
InChIKey: UVTLQYLBIYMCDX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.44, ALogP 5.63, HBA 4, HBD 1, PSA 55.13, QED 0.51
Compound (SMILES): Nc1nc(-c2cccs2)cs1
InChIKey: XRNPDKQNHIKARG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 182.27, ALogP 2.45, HBA 4, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)c(C)c1
InChIKey: KWKDINVTDZGBHV-UZLDWMDBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.48, ALogP 4.29, HBA 5, HBD 0, PSA 70.83, QED 0.45
Compound (SMILES): CCOC(=O)c1cc2n(c1N)-c1ccccc1C2=O
InChIKey: NLOFNKPOURZRLR-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.26, ALogP 1.78, HBA 5, HBD 1, PSA 74.32, QED 0.71
Compound (SMILES): CCCCCCCCn1sccc1=O
InChIKey: JPMIIZHYYWMHDT-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 213.35, ALogP 3.27, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Cc1nc2sccn2c1-c1csc(NCc2ccccc2)n1
InChIKey: QLJGQLPHQVQVJE-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 326.45, ALogP 4.44, HBA 6, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): COc1ccc2c(c1)-c1nc(NC(=O)c3cccs3)sc1CC2
InChIKey: HCEJYOCZRGKHPM-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 342.45, ALogP 4.23, HBA 5, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C\C#N)cc1
InChIKey: DOEWDSDBFRHVAP-WAPJZHGLSA-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 207.25, ALogP 1.81, HBA 3, HBD 0, PSA 57.93, QED 0.69
Compound (SMILES): CC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O
InChIKey: RSHLNQWVQAWODW-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  455 nM (pChEMBL 6.3420000076293945)
Descriptors: MW 260.25, ALogP 0.65, HBA 5, HBD 2, PSA 83.83, QED 0.77
Compound (SMILES): Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc21
InChIKey: DWUIIADGDATBNX-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.35, ALogP 1.08, HBA 7, HBD 1, PSA 75.94, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCCO1
InChIKey: FTCRAAUOPMIEPT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.34, ALogP 3.61, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)n2)o1
InChIKey: HEHSZSBMWMFSPW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.31, ALogP 3.77, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+]
InChIKey: QHJLLDJTVQAFAN-UHFFFAOYSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 296.15, ALogP 4.74, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): N=C(NOC(=O)c1ccccc1Cl)c1ccccn1
InChIKey: VKKNLOXVKZPRTP-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8874 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.7, ALogP 2.42, HBA 4, HBD 2, PSA 75.07, QED 0.5
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1
InChIKey: BEYTXTFEYCNHIB-BQYQJAHWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.31, ALogP 3.22, HBA 5, HBD 1, PSA 98.9, QED 0.62
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1scc(-c2ccccc2)c1C(=O)O
InChIKey: BTURFDFZCYITAI-CMDGGOBGSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 355.44, ALogP 4.83, HBA 4, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): CC1(C)CC2=Nc3cc(Cl)ccc3SC2=C(O)C1
InChIKey: QZIVKBVZTKZHCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.79, ALogP 5.11, HBA 3, HBD 1, PSA 32.59, QED 0.72
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1
InChIKey: DDLFOVZEVWHNME-LJQANCHMSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.91, ALogP 4.49, HBA 8, HBD 0, PSA 88.36, QED 0.42
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(C(=O)Nc3nnc(CC)s3)n2)s1
InChIKey: OYFMNTJVLCVUTF-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 389.47, ALogP 2.41, HBA 9, HBD 2, PSA 122.65, QED 0.66
Compound (SMILES): O=C(CSc1nnc2c3ccccc3c3ccccc3c2n1)Nc1ccccc1F
InChIKey: DLWWXNCKLDCKBJ-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 414.47, ALogP 5.2, HBA 5, HBD 1, PSA 67.77, QED 0.32
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(N(C)C)nc32)cc1
InChIKey: RIOMZFPBFHOKAX-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.32, ALogP 1.25, HBA 7, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): CN(C)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3
InChIKey: ZAEWDKBDPROWRW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.78, ALogP 3.09, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): CC(C)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC21
InChIKey: BHMAAIAPZUZRTC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8486 nM (pChEMBL 5.070000171661377)
Descriptors: MW 308.77, ALogP 4.06, HBA 4, HBD 2, PSA 75.4, QED 0.37
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2cccs2)cc1
InChIKey: FVTLKKXKLCRCRQ-CMDGGOBGSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.33, ALogP 3.87, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CCCCS(=O)(=O)/C=C\C=C/S(=O)(=O)CCCC
InChIKey: AWAPBXGSDGWNHK-OXAWKVHCSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 294.44, ALogP 2.44, HBA 4, HBD 0, PSA 68.28, QED 0.61
Compound (SMILES): C=CCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: WARZERDBFRTWKA-CMDGGOBGSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.29, ALogP 3.31, HBA 4, HBD 1, PSA 61.85, QED 0.83
Compound (SMILES): O=C1/C(=C/c2ccccc2[N+](=O)[O-])COc2ccccc21
InChIKey: ZYWKDZFDUPWFBV-FMIVXFBMSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 25264 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.27, ALogP 3.25, HBA 4, HBD 0, PSA 69.44, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3cccs3)cc2)cs1
InChIKey: FTSCAFCBIYERSG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.41, ALogP 4.43, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1
InChIKey: CMBLACABHYQMGR-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.39, ALogP 1.99, HBA 5, HBD 2, PSA 57.26, QED 0.85
Compound (SMILES): Cc1cc(Sc2ncnc(N)c2[N+](=O)[O-])ncn1
InChIKey: CRZKXAVOSBDDBX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.27, ALogP 1.22, HBA 8, HBD 1, PSA 120.72, QED 0.5
Compound (SMILES): Nc1nc2ccc(-c3nc4ccccc4o3)cc2s1
InChIKey: MDRFRNBHBAVMDP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.31, ALogP 3.69, HBA 5, HBD 1, PSA 64.94, QED 0.57
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: UPHYVKGODXLYCF-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[N+](=O)[O-])c-2cc1O
InChIKey: ZULBKXYQNMBEJG-UHFFFAOYSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.3, ALogP 3.59, HBA 7, HBD 3, PSA 134.04, QED 0.21
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(OC)cc4)cc23)cc1
InChIKey: NZTULZNHJRQSHX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 520.59, ALogP 6.76, HBA 6, HBD 1, PSA 78.91, QED 0.23
Compound (SMILES): CCOP(=O)(OCC)c1nc(/C=C/c2ccccc2)oc1NCc1ccccc1
InChIKey: IGDOAXDUJOEUBU-FOCLMDBBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.43, ALogP 5.35, HBA 6, HBD 1, PSA 73.59, QED 0.45
Compound (SMILES): Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccco3)cnn2c1C
InChIKey: GAHQFNDOSBCDJM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 374.44, ALogP 3.77, HBA 5, HBD 1, PSA 72.43, QED 0.58
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)c(C)c1
InChIKey: KWKDINVTDZGBHV-UZLDWMDBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.48, ALogP 4.29, HBA 5, HBD 0, PSA 70.83, QED 0.45
Compound (SMILES): CCCCCCCCn1sccc1=O
InChIKey: JPMIIZHYYWMHDT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 213.35, ALogP 3.27, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Cc1nc2sccn2c1-c1csc(NCc2ccccc2)n1
InChIKey: QLJGQLPHQVQVJE-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.45, ALogP 4.44, HBA 6, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): COc1ccc2c(c1)-c1nc(NC(=O)c3cccs3)sc1CC2
InChIKey: HCEJYOCZRGKHPM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.45, ALogP 4.23, HBA 5, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C\C#N)cc1
InChIKey: DOEWDSDBFRHVAP-WAPJZHGLSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 207.25, ALogP 1.81, HBA 3, HBD 0, PSA 57.93, QED 0.69
Compound (SMILES): CC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O
InChIKey: RSHLNQWVQAWODW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 260.25, ALogP 0.65, HBA 5, HBD 2, PSA 83.83, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)n2)o1
InChIKey: HEHSZSBMWMFSPW-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 275.31, ALogP 3.77, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+]
InChIKey: QHJLLDJTVQAFAN-UHFFFAOYSA-M
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.15, ALogP 4.74, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): N=C(NOC(=O)c1ccccc1Cl)c1ccccn1
InChIKey: VKKNLOXVKZPRTP-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 = 8874 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.7, ALogP 2.42, HBA 4, HBD 2, PSA 75.07, QED 0.5
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1
InChIKey: BEYTXTFEYCNHIB-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.31, ALogP 3.22, HBA 5, HBD 1, PSA 98.9, QED 0.62
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1scc(-c2ccccc2)c1C(=O)O
InChIKey: BTURFDFZCYITAI-CMDGGOBGSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.44, ALogP 4.83, HBA 4, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): CC1(C)CC2=Nc3cc(Cl)ccc3SC2=C(O)C1
InChIKey: QZIVKBVZTKZHCY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.79, ALogP 5.11, HBA 3, HBD 1, PSA 32.59, QED 0.72
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(C(=O)Nc3nnc(CC)s3)n2)s1
InChIKey: OYFMNTJVLCVUTF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 389.47, ALogP 2.41, HBA 9, HBD 2, PSA 122.65, QED 0.66
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(N(C)C)nc32)cc1
InChIKey: RIOMZFPBFHOKAX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.32, ALogP 1.25, HBA 7, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): CN(C)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3
InChIKey: ZAEWDKBDPROWRW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 30130 nM (pChEMBL 4.519999980926514)
Descriptors: MW 307.78, ALogP 3.09, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2cccs2)cc1
InChIKey: FVTLKKXKLCRCRQ-CMDGGOBGSA-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 243.33, ALogP 3.87, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CCCCS(=O)(=O)/C=C\C=C/S(=O)(=O)CCCC
InChIKey: AWAPBXGSDGWNHK-OXAWKVHCSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.44, ALogP 2.44, HBA 4, HBD 0, PSA 68.28, QED 0.61
Compound (SMILES): C=CCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: WARZERDBFRTWKA-CMDGGOBGSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.29, ALogP 3.31, HBA 4, HBD 1, PSA 61.85, QED 0.83
Compound (SMILES): O=C1/C(=C/c2ccccc2[N+](=O)[O-])COc2ccccc21
InChIKey: ZYWKDZFDUPWFBV-FMIVXFBMSA-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 = 9798 nM (pChEMBL 5.010000228881836)
Descriptors: MW 281.27, ALogP 3.25, HBA 4, HBD 0, PSA 69.44, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3cccs3)cc2)cs1
InChIKey: FTSCAFCBIYERSG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.41, ALogP 4.43, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1
InChIKey: CMBLACABHYQMGR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.39, ALogP 1.99, HBA 5, HBD 2, PSA 57.26, QED 0.85
Compound (SMILES): Cc1cc(Sc2ncnc(N)c2[N+](=O)[O-])ncn1
InChIKey: CRZKXAVOSBDDBX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 264.27, ALogP 1.22, HBA 8, HBD 1, PSA 120.72, QED 0.5
Compound (SMILES): Nc1nc2ccc(-c3nc4ccccc4o3)cc2s1
InChIKey: MDRFRNBHBAVMDP-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 267.31, ALogP 3.69, HBA 5, HBD 1, PSA 64.94, QED 0.57
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: UPHYVKGODXLYCF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[N+](=O)[O-])c-2cc1O
InChIKey: ZULBKXYQNMBEJG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 11193 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.3, ALogP 3.59, HBA 7, HBD 3, PSA 134.04, QED 0.21
Compound (SMILES): CCOP(=O)(OCC)c1nc(/C=C/c2ccccc2)oc1NCc1ccccc1
InChIKey: IGDOAXDUJOEUBU-FOCLMDBBSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.43, ALogP 5.35, HBA 6, HBD 1, PSA 73.59, QED 0.45
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)c(C)c1
InChIKey: KWKDINVTDZGBHV-UZLDWMDBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.48, ALogP 4.29, HBA 5, HBD 0, PSA 70.83, QED 0.45
Compound (SMILES): CCCCCCCCn1sccc1=O
InChIKey: JPMIIZHYYWMHDT-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 213.35, ALogP 3.27, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Cc1nc2sccn2c1-c1csc(NCc2ccccc2)n1
InChIKey: QLJGQLPHQVQVJE-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 326.45, ALogP 4.44, HBA 6, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): COc1ccc2c(c1)-c1nc(NC(=O)c3cccs3)sc1CC2
InChIKey: HCEJYOCZRGKHPM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.45, ALogP 4.23, HBA 5, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C\C#N)cc1
InChIKey: DOEWDSDBFRHVAP-WAPJZHGLSA-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 207.25, ALogP 1.81, HBA 3, HBD 0, PSA 57.93, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)n2)o1
InChIKey: HEHSZSBMWMFSPW-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 275.31, ALogP 3.77, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+]
InChIKey: QHJLLDJTVQAFAN-UHFFFAOYSA-M
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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.15, ALogP 4.74, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1
InChIKey: BEYTXTFEYCNHIB-BQYQJAHWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.31, ALogP 3.22, HBA 5, HBD 1, PSA 98.9, QED 0.62
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1scc(-c2ccccc2)c1C(=O)O
InChIKey: BTURFDFZCYITAI-CMDGGOBGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 355.44, ALogP 4.83, HBA 4, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): CC1(C)CC2=Nc3cc(Cl)ccc3SC2=C(O)C1
InChIKey: QZIVKBVZTKZHCY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.79, ALogP 5.11, HBA 3, HBD 1, PSA 32.59, QED 0.72
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(C(=O)Nc3nnc(CC)s3)n2)s1
InChIKey: OYFMNTJVLCVUTF-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 389.47, ALogP 2.41, HBA 9, HBD 2, PSA 122.65, QED 0.66
Compound (SMILES): CCCCS(=O)(=O)/C=C\C=C/S(=O)(=O)CCCC
InChIKey: AWAPBXGSDGWNHK-OXAWKVHCSA-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 294.44, ALogP 2.44, HBA 4, HBD 0, PSA 68.28, QED 0.61
Compound (SMILES): C=CCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: WARZERDBFRTWKA-CMDGGOBGSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 251.29, ALogP 3.31, HBA 4, HBD 1, PSA 61.85, QED 0.83
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1
InChIKey: CMBLACABHYQMGR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.39, ALogP 1.99, HBA 5, HBD 2, PSA 57.26, QED 0.85
Compound (SMILES): Cc1cc(Sc2ncnc(N)c2[N+](=O)[O-])ncn1
InChIKey: CRZKXAVOSBDDBX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 264.27, ALogP 1.22, HBA 8, HBD 1, PSA 120.72, QED 0.5
Compound (SMILES): Nc1nc2ccc(-c3nc4ccccc4o3)cc2s1
InChIKey: MDRFRNBHBAVMDP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 267.31, ALogP 3.69, HBA 5, HBD 1, PSA 64.94, QED 0.57
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: UPHYVKGODXLYCF-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[N+](=O)[O-])c-2cc1O
InChIKey: ZULBKXYQNMBEJG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 365.3, ALogP 3.59, HBA 7, HBD 3, PSA 134.04, QED 0.21