lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(OC)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O
InChIKey: LFSCNWNADRUBLS-IWIPYMOSSA-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 656.82, ALogP 7.63, HBA 8, HBD 0, PSA 97.36, QED 0.15
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: AJGHPYBNSXECNY-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.39, ALogP 4.25, HBA 6, HBD 0, PSA 60.62, QED 0.54
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: VORMSOCEUSVILQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.53, ALogP 2.38, HBA 9, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): c1csc(CNc2ccnc(-c3ccoc3)n2)c1
InChIKey: OJKPXSCGGXKIGW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 257.32, ALogP 3.41, HBA 5, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)cc1
InChIKey: CIDXOLJXMDVKEY-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.5, ALogP 4.67, HBA 5, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): COc1ccc(CNc2ccnc(-c3cccnc3)n2)c(OC)c1
InChIKey: SQFDXKPLFNUKOQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 3.17, HBA 6, HBD 1, PSA 69.16, QED 0.75
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1cccnc1)c1ccccc1
InChIKey: AZZRMRADHRGWAJ-NDCPRFKKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.58, ALogP 6.01, HBA 3, HBD 2, PSA 71.09, QED 0.35
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(Cc3cccs3)c2n1
InChIKey: ABHJUZQJWKCQDG-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.48, ALogP 3.46, HBA 8, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): COc1ccccc1CNc1nc(-c2cccnc2)nc2ccccc12
InChIKey: GUORCPCVVNPBOU-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 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): COC(=O)C1(Cc2ccccc2)C=C2C(=C(c3ccccc3)C(=O)C2C)CN1
InChIKey: UOOWXIRWAHGOBJ-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 373.45, ALogP 3.34, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: IXPVMPHONULRAH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.85, ALogP 3.95, HBA 7, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccccc4CN(C)C)nc4ccccc34)c2c1
InChIKey: JRLYZPBQPYHZPH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.57, ALogP 5.5, HBA 5, HBD 2, PSA 66.07, QED 0.33
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(-c3ccccc3)c2n1
InChIKey: RCNBOXLQMNIIDI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.42, ALogP 3.34, HBA 7, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIKey: OWEGWHBOCFMBLP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.77, ALogP 3.73, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): CCOc1ccc(-c2nc(CSCC(=O)N3CCN(c4cccc(OC)c4)CC3)c(C)o2)cc1
InChIKey: IAOBXTCQCGSRPE-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 82741 nM (pChEMBL 4.079999923706055)
Descriptors: MW 481.62, ALogP 4.64, HBA 7, HBD 0, PSA 68.04, QED 0.44
Compound (SMILES): Nc1nc(SCCc2ccccc2)c2nc[nH]c2n1
InChIKey: PAAAKNYXXIVNCJ-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant His-tagged MTH1 expressed in Escherichia coli BL21 using dGTP as substrate after 15 mins by malachite green reagent-based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 271.35, ALogP 2.27, HBA 5, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): CCn1c(C)nc2cc(-c3nnc(-c4c(-c5ccccc5)noc4C)o3)ccc21
InChIKey: TTZRSZJRAFHWKW-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 385.43, ALogP 5.05, HBA 7, HBD 0, PSA 82.77, QED 0.43
Compound (SMILES): Cn1c(CSc2nc3ccccc3s2)nc2ccccc21
InChIKey: HKWHBXMJRSNVSG-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 311.44, ALogP 4.48, HBA 5, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c3oc(=O)sc3c2)cc1
InChIKey: KIICIEDZFADFBK-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.52, ALogP 3.32, HBA 9, HBD 2, PSA 127.18, QED 0.44
Compound (SMILES): CCOc1c(Cl)cc(CNc2ccc(N3CCCC3)cc2)cc1OC
InChIKey: RIFAGEDURJEQIZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  93160 nM (pChEMBL 4.031000137329102)
Descriptors: MW 360.89, ALogP 4.96, HBA 4, HBD 1, PSA 33.73, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5cccnc5)cc34)c2c1
InChIKey: GRMIDXUPMOYGMU-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-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 395.47, ALogP 4.84, HBA 5, HBD 2, PSA 75.72, QED 0.43
Compound (SMILES): c1csc(CNc2nc(-c3ccoc3)nc3ccccc23)c1
InChIKey: HJYIIOLLFVDUBA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.38, ALogP 4.56, HBA 5, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): O=c1c(-c2cc(O)c(O)c(O)c2)coc2cc(O)c(O)c(O)c12
InChIKey: DFURNQJNFBMYHM-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGC6
Assay: Inhibition of wild type GST-tagged RGS17 (unknown origin) interaction with biotinylated Galphao after 30 mins in presence of AMF and GDP by AlphaScreen assay
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): Cc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1
InChIKey: JPYRRWGOEQWKRE-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 435.49, ALogP 4.6, HBA 7, HBD 0, PSA 78.74, QED 0.4
Compound (SMILES): Cc1ccc(CNc2ccc(O)cc2)cc1
InChIKey: USKQHOISYIBLIL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 213.28, ALogP 3.31, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Cc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIKey: LPWUFYBASCWVCI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 263.35, ALogP 1.83, HBA 4, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): O=C1N=C(Nc2ccc3ccccc3c2)S/C1=C/c1ccco1
InChIKey: QOGUPQXCUZQZSV-LFIBNONCSA-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 = 13960 nM (pChEMBL 4.860000133514404)
Descriptors: MW 320.37, ALogP 4.52, HBA 4, HBD 1, PSA 54.6, QED 0.71
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1
InChIKey: TWHDANXBCWCHBY-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 282.37, ALogP 4.37, HBA 4, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): CC(=O)NC1=C(N(C)C2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O
InChIKey: RFZSTDNNWWRUEK-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 362.41, ALogP 0.53, HBA 6, HBD 1, PSA 100.62, QED 0.84
Compound (SMILES): CNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: JUQUONHYJFAPCT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 3.07, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COc1cc2c(C=O)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C
InChIKey: IXHDNZKSQDEGGB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.43, ALogP 3.83, HBA 6, HBD 0, PSA 57.23, QED 0.49
Compound (SMILES): COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(OC)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O
InChIKey: LFSCNWNADRUBLS-IWIPYMOSSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 656.82, ALogP 7.63, HBA 8, HBD 0, PSA 97.36, QED 0.15
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: AJGHPYBNSXECNY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 4.25, HBA 6, HBD 0, PSA 60.62, QED 0.54
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: VORMSOCEUSVILQ-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 434.53, ALogP 2.38, HBA 9, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)cc1
InChIKey: CIDXOLJXMDVKEY-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.5, ALogP 4.67, HBA 5, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): COc1ccc(CNc2ccnc(-c3cccnc3)n2)c(OC)c1
InChIKey: SQFDXKPLFNUKOQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.37, ALogP 3.17, HBA 6, HBD 1, PSA 69.16, QED 0.75
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1cccnc1)c1ccccc1
InChIKey: AZZRMRADHRGWAJ-NDCPRFKKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 463.58, ALogP 6.01, HBA 3, HBD 2, PSA 71.09, QED 0.35
Compound (SMILES): COc1ccccc1CNc1nc(-c2cccnc2)nc2ccccc12
InChIKey: GUORCPCVVNPBOU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): COC(=O)C1(Cc2ccccc2)C=C2C(=C(c3ccccc3)C(=O)C2C)CN1
InChIKey: UOOWXIRWAHGOBJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.45, ALogP 3.34, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(-c3ccccc3)c2n1
InChIKey: RCNBOXLQMNIIDI-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.42, ALogP 3.34, HBA 7, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIKey: OWEGWHBOCFMBLP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.77, ALogP 3.73, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): CCOc1ccc(-c2nc(CSCC(=O)N3CCN(c4cccc(OC)c4)CC3)c(C)o2)cc1
InChIKey: IAOBXTCQCGSRPE-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  4002 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 481.62, ALogP 4.64, HBA 7, HBD 0, PSA 68.04, QED 0.44
Compound (SMILES): CCn1c(C)nc2cc(-c3nnc(-c4c(-c5ccccc5)noc4C)o3)ccc21
InChIKey: TTZRSZJRAFHWKW-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.43, ALogP 5.05, HBA 7, HBD 0, PSA 82.77, QED 0.43
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c3oc(=O)sc3c2)cc1
InChIKey: KIICIEDZFADFBK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.52, ALogP 3.32, HBA 9, HBD 2, PSA 127.18, QED 0.44
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5cccnc5)cc34)c2c1
InChIKey: GRMIDXUPMOYGMU-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 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 395.47, ALogP 4.84, HBA 5, HBD 2, PSA 75.72, QED 0.43
Compound (SMILES): O=c1c(-c2cc(O)c(O)c(O)c2)coc2cc(O)c(O)c(O)c12
InChIKey: DFURNQJNFBMYHM-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGC6
Assay: Inhibition of RGS17 (unknown origin) C117A mutant interaction with biotinylated Galphao after 30 mins in presence of AMF and GDP by AlphaScreen assay
Measurement: IC50 = 81800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): Cc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1
InChIKey: JPYRRWGOEQWKRE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 4.6, HBA 7, HBD 0, PSA 78.74, QED 0.4
Compound (SMILES): Cc1ccc(CNc2ccc(O)cc2)cc1
InChIKey: USKQHOISYIBLIL-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 213.28, ALogP 3.31, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Cc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIKey: LPWUFYBASCWVCI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.35, ALogP 1.83, HBA 4, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): O=C1N=C(Nc2ccc3ccccc3c2)S/C1=C/c1ccco1
InChIKey: QOGUPQXCUZQZSV-LFIBNONCSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 14030 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.37, ALogP 4.52, HBA 4, HBD 1, PSA 54.6, QED 0.71
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1
InChIKey: TWHDANXBCWCHBY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.37, ALogP 4.37, HBA 4, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): CC(=O)NC1=C(N(C)C2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O
InChIKey: RFZSTDNNWWRUEK-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 362.41, ALogP 0.53, HBA 6, HBD 1, PSA 100.62, QED 0.84
Compound (SMILES): CNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: JUQUONHYJFAPCT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 279.3, ALogP 3.07, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COc1cc2c(C=O)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C
InChIKey: IXHDNZKSQDEGGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 3.83, HBA 6, HBD 0, PSA 57.23, QED 0.49
Compound (SMILES): COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(OC)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O
InChIKey: LFSCNWNADRUBLS-IWIPYMOSSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 656.82, ALogP 7.63, HBA 8, HBD 0, PSA 97.36, QED 0.15
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: VORMSOCEUSVILQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.53, ALogP 2.38, HBA 9, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)cc1
InChIKey: CIDXOLJXMDVKEY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.5, ALogP 4.67, HBA 5, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): COc1ccccc1CNc1nc(-c2cccnc2)nc2ccccc12
InChIKey: GUORCPCVVNPBOU-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 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(-c3ccccc3)c2n1
InChIKey: RCNBOXLQMNIIDI-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.42, ALogP 3.34, HBA 7, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIKey: OWEGWHBOCFMBLP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.77, ALogP 3.73, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5cccnc5)cc34)c2c1
InChIKey: GRMIDXUPMOYGMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.47, ALogP 4.84, HBA 5, HBD 2, PSA 75.72, QED 0.43
Compound (SMILES): O=c1c(-c2cc(O)c(O)c(O)c2)coc2cc(O)c(O)c(O)c12
InChIKey: DFURNQJNFBMYHM-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGC6
Assay: Inhibition of RGS17 (unknown origin) in presence of and ATP Galpha-o by Malachite green steady-state GTPase assay
Measurement: IC50 = 35510 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): Cc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1
InChIKey: JPYRRWGOEQWKRE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.49, ALogP 4.6, HBA 7, HBD 0, PSA 78.74, QED 0.4
Compound (SMILES): Cc1ccc(CNc2ccc(O)cc2)cc1
InChIKey: USKQHOISYIBLIL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 213.28, ALogP 3.31, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Cc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIKey: LPWUFYBASCWVCI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.35, ALogP 1.83, HBA 4, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1
InChIKey: TWHDANXBCWCHBY-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.37, ALogP 4.37, HBA 4, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): CC(=O)NC1=C(N(C)C2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O
InChIKey: RFZSTDNNWWRUEK-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.41, ALogP 0.53, HBA 6, HBD 1, PSA 100.62, QED 0.84
Compound (SMILES): COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(OC)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O
InChIKey: LFSCNWNADRUBLS-IWIPYMOSSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 656.82, ALogP 7.63, HBA 8, HBD 0, PSA 97.36, QED 0.15
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: VORMSOCEUSVILQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.53, ALogP 2.38, HBA 9, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)cc1
InChIKey: CIDXOLJXMDVKEY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.5, ALogP 4.67, HBA 5, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): COc1ccccc1CNc1nc(-c2cccnc2)nc2ccccc12
InChIKey: GUORCPCVVNPBOU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIKey: OWEGWHBOCFMBLP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 20235.3 nM (pChEMBL 4.690000057220459)
Descriptors: MW 292.77, ALogP 3.73, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): O=c1c(-c2cc(O)c(O)c(O)c2)coc2cc(O)c(O)c(O)c12
InChIKey: DFURNQJNFBMYHM-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGC6
Assay: Binding affinity to RGS17 (unknown origin) by ITC assay
Measurement: Kd = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): Cc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1
InChIKey: JPYRRWGOEQWKRE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.49, ALogP 4.6, HBA 7, HBD 0, PSA 78.74, QED 0.4
Compound (SMILES): Cc1ccc(CNc2ccc(O)cc2)cc1
InChIKey: USKQHOISYIBLIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.28, ALogP 3.31, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Cc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIKey: LPWUFYBASCWVCI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4317 nM (pChEMBL 5.369999885559082)
Descriptors: MW 263.35, ALogP 1.83, HBA 4, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1
InChIKey: TWHDANXBCWCHBY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.37, ALogP 4.37, HBA 4, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): CC(=O)NC1=C(N(C)C2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O
InChIKey: RFZSTDNNWWRUEK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 362.41, ALogP 0.53, HBA 6, HBD 1, PSA 100.62, QED 0.84
Compound (SMILES): COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(OC)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O
InChIKey: LFSCNWNADRUBLS-IWIPYMOSSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 656.82, ALogP 7.63, HBA 8, HBD 0, PSA 97.36, QED 0.15
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: VORMSOCEUSVILQ-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 434.53, ALogP 2.38, HBA 9, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): COc1ccccc1CNc1nc(-c2cccnc2)nc2ccccc12
InChIKey: GUORCPCVVNPBOU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIKey: OWEGWHBOCFMBLP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.77, ALogP 3.73, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): O=c1c(-c2cc(O)c(O)c(O)c2)coc2cc(O)c(O)c(O)c12
InChIKey: DFURNQJNFBMYHM-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGC6
Assay: Inhibition of RGS17 (unknown origin) assessed as reduction in RGS17 interaction with 6x-his-tagged biotinylated Galpha-o interaction by Alpha-screen assay
Measurement: IC50 = 423.2 nM (pChEMBL 6.369999885559082)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): Cc1ccc(CNc2ccc(O)cc2)cc1
InChIKey: USKQHOISYIBLIL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 213.28, ALogP 3.31, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Cc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIKey: LPWUFYBASCWVCI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.35, ALogP 1.83, HBA 4, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1
InChIKey: TWHDANXBCWCHBY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 6326 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.37, ALogP 4.37, HBA 4, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: VORMSOCEUSVILQ-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 434.53, ALogP 2.38, HBA 9, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): COc1ccccc1CNc1nc(-c2cccnc2)nc2ccccc12
InChIKey: GUORCPCVVNPBOU-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 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIKey: OWEGWHBOCFMBLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.77, ALogP 3.73, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): Cc1ccc(CNc2ccc(O)cc2)cc1
InChIKey: USKQHOISYIBLIL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 213.28, ALogP 3.31, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Cc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIKey: LPWUFYBASCWVCI-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 263.35, ALogP 1.83, HBA 4, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1
InChIKey: TWHDANXBCWCHBY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.37, ALogP 4.37, HBA 4, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): COc1ccccc1CNc1nc(-c2cccnc2)nc2ccccc12
InChIKey: GUORCPCVVNPBOU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIKey: OWEGWHBOCFMBLP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.77, ALogP 3.73, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): Cc1ccc(CNc2ccc(O)cc2)cc1
InChIKey: USKQHOISYIBLIL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 213.28, ALogP 3.31, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Cc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIKey: LPWUFYBASCWVCI-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 263.35, ALogP 1.83, HBA 4, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1
InChIKey: TWHDANXBCWCHBY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  31600 nM (pChEMBL 4.5)
Descriptors: MW 282.37, ALogP 4.37, HBA 4, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): COc1ccccc1CNc1nc(-c2cccnc2)nc2ccccc12
InChIKey: GUORCPCVVNPBOU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIKey: OWEGWHBOCFMBLP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.77, ALogP 3.73, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): Cc1ccc(CNc2ccc(O)cc2)cc1
InChIKey: USKQHOISYIBLIL-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 213.28, ALogP 3.31, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1
InChIKey: TWHDANXBCWCHBY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.37, ALogP 4.37, HBA 4, HBD 1, PSA 56.91, QED 0.83