lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: NORCYAGQZVMECV-MWLCHTKSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at recombinant rat CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.37, ALogP 2.31, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1
InChIKey: IDXKJSSOUXWLDB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Enzymatic Assay: Human RET kinase cytoplasmic domain (amino acids 658-1114 of accession number NP_000314.1) was expressed as an N-terminal GST-fusion protein using a baculovirus expression system. GST-RET was purified using glutathione sepharose chromatography. The RET kinase enzymatic assay was performed in a total volume of 10 uL with increasing concentrations of RET kinase inhibitor as a singlet in a 384 well format as follows: RET inhibitor compound plates are prepared by adding 100 nL of RET inhibitor at different concentrations to a 384-well plate. 5 μL/well of a 2× enzyme mix (50 mM HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid); 1 mM CHAPS (3[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate); 0.1 mg/mL BSA (bovine serum albumin); 1 mM DTT (dithiothreitol); 0.2 nM RET kinase) was added to the 384-well plate and incubated for 30 minutes at 23° C. 5 μL/well of a 2× substrate mix (50 mM HEPES; 1 mM CHAPS; 0.1 mg/mL BSA; 20 μM adenosine triphosphate; 20 mM MgCl2 and 1 biotinylated peptide substrate) was added and incubated for 1 hour at 23° C. 10 μL/well of 2× stop/detection mix (50 mM HEPES; 0.1% BSA; 800 mM Potassium Fluoride; 50 mM EDTA (Ethylenediaminetetraacetic acid); 200× dilution of Europium Cryptate labeled anti-phosphotyrosine antibody; 62.5 nM Streptavidin-XL665) incubated for 1 hour at 23° C. and read on a Homogenous Time-Resolved Fluorescence reader.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 467.42, ALogP 4.59, HBA 5, HBD 2, PSA 97.22, QED 0.5
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)no2)c(F)c1
InChIKey: DYLOIFYWXMEMOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.42, ALogP 4.59, HBA 5, HBD 2, PSA 97.22, QED 0.5
Compound (SMILES): CNc1cc2ccc(C#CCOc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2cn1
InChIKey: FTDWSWREBGYXDZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.5, ALogP 4.13, HBA 5, HBD 2, PSA 49.42, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based beta-arrestin engagement assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: JOMFXRAREZYSMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human M4 receptor expressed in HEK293T cells by BRET based Gq protein activation assay
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 537.77, ALogP 5.28, HBA 7, HBD 0, PSA 61.8, QED 0.34
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: WTRLYZUEDFZGKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human M4 receptor expressed in HEK293T cells by BRET based Gq protein engagement assay
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 565.83, ALogP 6.06, HBA 7, HBD 0, PSA 61.8, QED 0.26
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCO)CC1
InChIKey: QKTOQRPNKITPLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human M4 receptor expressed in HEK293T cells by BRET based Gq protein activation assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.53, ALogP 3.62, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCO)CC1
InChIKey: WOWRXMYCLGLRFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based Gq protein activation assay
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 386.58, ALogP 4.4, HBA 3, HBD 1, PSA 43.78, QED 0.57
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCO)CC1
InChIKey: AWEBVNCNTLOVSN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by beta-arrestin engagement assay
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 414.63, ALogP 5.18, HBA 3, HBD 1, PSA 43.78, QED 0.45
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)no2)c(F)c1
InChIKey: DYLOIFYWXMEMOK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET phosphorylation in human TT cells after 2 hrs by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 467.42, ALogP 4.59, HBA 5, HBD 2, PSA 97.22, QED 0.5
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based beta-arrestin engagement assay
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: JOMFXRAREZYSMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based Gq protein activation assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 537.77, ALogP 5.28, HBA 7, HBD 0, PSA 61.8, QED 0.34
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: WTRLYZUEDFZGKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based Gq protein engagement assay
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 565.83, ALogP 6.06, HBA 7, HBD 0, PSA 61.8, QED 0.26
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCO)CC1
InChIKey: QKTOQRPNKITPLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based Gq protein activation assay
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 358.53, ALogP 3.62, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCO)CC1
InChIKey: WOWRXMYCLGLRFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by beta-arrestin engagement assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.58, ALogP 4.4, HBA 3, HBD 1, PSA 43.78, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as inhibition of xanomeline-induced response by BRET based beta-arrestin engagement assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: JOMFXRAREZYSMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by beta-arrestin engagement assay
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 537.77, ALogP 5.28, HBA 7, HBD 0, PSA 61.8, QED 0.34
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: WTRLYZUEDFZGKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human M4 receptor expressed in HEK293T cells by BRET based Gq protein activation assay
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 565.83, ALogP 6.06, HBA 7, HBD 0, PSA 61.8, QED 0.26
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCO)CC1
InChIKey: QKTOQRPNKITPLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by beta-arrestin engagement assay
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 358.53, ALogP 3.62, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCO)CC1
InChIKey: WOWRXMYCLGLRFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 386.58, ALogP 4.4, HBA 3, HBD 1, PSA 43.78, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Inhibition of MAP4K5 (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based Gq protein engagement assay
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: WTRLYZUEDFZGKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based Gq protein activation assay
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 565.83, ALogP 6.06, HBA 7, HBD 0, PSA 61.8, QED 0.26
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCO)CC1
InChIKey: QKTOQRPNKITPLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 358.53, ALogP 3.62, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCO)CC1
InChIKey: WOWRXMYCLGLRFQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 386.58, ALogP 4.4, HBA 3, HBD 1, PSA 43.78, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human M4 receptor expressed in HEK293T cells by BRET based Gq protein activation assay
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: WTRLYZUEDFZGKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by beta-arrestin engagement assay
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 565.83, ALogP 6.06, HBA 7, HBD 0, PSA 61.8, QED 0.26
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCO)CC1
InChIKey: QKTOQRPNKITPLN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 358.53, ALogP 3.62, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCO)CC1
InChIKey: WOWRXMYCLGLRFQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 386.58, ALogP 4.4, HBA 3, HBD 1, PSA 43.78, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based Gq protein activation assay
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCO)CC1
InChIKey: QKTOQRPNKITPLN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 358.53, ALogP 3.62, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by beta-arrestin engagement assay
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCO)CC1
InChIKey: QKTOQRPNKITPLN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human SP/Myc epitope-tagged dopamine D4 receptor expressed in HEK293T cells assessed as inhibition of dopamine-induced RLuc8-fused Galphai1 activation preincubated for 15 mins followed by dopamine induction measured after 2 mins by BRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.53, ALogP 3.62, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of xanomeline-induced response by beta-arrestin engagement assay
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCO)CC1
InChIKey: QKTOQRPNKITPLN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human SP/Myc epitope-tagged dopamine D4 receptor expressed in HEK293T cells assessed as inhibition of dopamine-induced mVenus-fused beta-arrestin2 recruitment preincubated for 15 mins followed by dopamine induction measured after 2 mins by BRET assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 358.53, ALogP 3.62, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Rock2 (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha-1A adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha-1B adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LMIK1 (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha-1D adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human recombinant beta1 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by beta counting method
Measurement: Ki = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human recombinant beta2 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by beta counting method
Measurement: Ki = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in Hartley guinea pig brain cortex after 120 mins by scintillation counting method
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat striatum after 120 mins by scintillation counting method
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in Sprague-Dawley rat midbrain after 60 mins by scintillation counting method
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human SP/Myc epitope-tagged dopamine D4 receptor expressed in HEK293T cells assessed as inhibition of dopamine-induced RLuc8-fused Galphai1 activation preincubated for 15 mins followed by dopamine induction measured after 2 mins by BRET assay
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human SP/Myc epitope-tagged dopamine D4 receptor expressed in HEK293T cells assessed as inhibition of dopamine-induced mVenus-fused beta-arrestin2 recruitment preincubated for 15 mins followed by dopamine induction measured after 2 mins by BRET assay
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1C/C=C/C[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: IADBAPJHJXBZHX-OEGYHRNRSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus oocytes assessed as inhibition of Ach-evoked current after 5 mins by voltage-clamp technique
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1532.74
Compound (SMILES): CC(C)N(CC(=O)Nc1ccccc1)S(C)(=O)=O
InChIKey: YFWLHRQIEIJTKY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 270.35, ALogP 1.3, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cc3)nc2n1
InChIKey: RQBRFKKFZPOBFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Cell-Free Kinase Assay: The inhibitory effect of the compounds according to the invention was tested on various serine/threonine, tyrosine and lipid kinases in enzymatic assays. Recombinant human kinases such as, for example, Erk2, PI3Kalpha, -beta, -gamma, -delta, p38alpha, p38gamma, Jnk1, Jnk2 and others were used in this case, partly as full-length kinases, partly as shortened fragments, but at least consisting of the functional kinase domains. The commercial kinase proteins (Proqinase, Upstate) were used as recombinant fusion proteins with GST (glutathion-S-transferase) or His-Tag. Depending on the type of substrate, the various kinase reactions were quantified by means of suitable ALPHA beads (Perkin-Elmer). The substance testing is described in detail hereinafter for the Erk assay. Selected test results of the Erk2, PD3Kalpha, p38alpha and Jnk2 assays are given below.
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 322.37, ALogP 3.22, HBA 5, HBD 3, PSA 91.83, QED 0.69
Compound (SMILES): COc1ccc2ccccc2c1C=NNC(=O)c1cc(-c2ccc(C)c(C)c2)[nH]n1
InChIKey: NEROIGXSNGEMEM-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 2573 nM (pChEMBL 5.590000152587891)
Descriptors: MW 398.47, ALogP 4.62, HBA 4, HBD 2, PSA 79.37, QED 0.38
Compound (SMILES): O=C1C(=O)N(CCOc2ccc(Br)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: JFCLPYRSLISEHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PubChem BioAssay. Discovery of Novel Positive Allosteric Modulators (PAM) of the Muscarinic Receptor M5: CRC Assay.   (Class of assay: confirmatory) 
Measurement: EC50  1450 nM (pChEMBL 5.839000225067139)
Descriptors: MW 430.18, ALogP 3.96, HBA 4, HBD 0, PSA 55.84, QED 0.67
Compound (SMILES): COc1cc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: JPTBPKYULKDEBD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of the CXCR6 receptor using a CCR6 receptor luminescent beta-arrestin counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 502.01, ALogP 4.12, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): Cc1nc(-c2ccccc2C(C)C)nc(NCc2ccc(-c3cccnc3)cc2)c1C
InChIKey: CSOBQKMAXFQFRJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.55, ALogP 6.56, HBA 4, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): O=C(CCCCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2ncccc2c1
InChIKey: UHDSGQUWFDGKJW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.48, ALogP 3.54, HBA 4, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccccc1F
InChIKey: BAFJVJLGDDZTEW-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 < 42.6 nM (pChEMBL 7.370999813079834)
Descriptors: MW 300.34, ALogP 2.86, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3cncnc3)cc2)c2ccccc2n1
InChIKey: MTFZQZKUSQIDIZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.46, ALogP 6.38, HBA 5, HBD 1, PSA 63.59, QED 0.33
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(N[C@@H]2CCCC[C@H]2O)CC1
InChIKey: BPAUOCUWBGMWCQ-HZPDHXFCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response OPRD1 counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50  3360 nM (pChEMBL 5.473999977111816)
Descriptors: MW 412.33, ALogP 2.49, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1
InChIKey: VVZNWYXIOADGSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 3.56, HBA 5, HBD 1, PSA 77.53, QED 0.59
Compound (SMILES): O=S(=O)(CS(=O)(=O)c1ccccc1Br)c1ccccc1Br
InChIKey: WEASZDNVBVZIJR-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 = 44735 nM (pChEMBL 4.349999904632568)
Descriptors: MW 454.16, ALogP 3.42, HBA 4, HBD 0, PSA 68.28, QED 0.71
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)C1CCC1
InChIKey: BSERLNWDNLJYKM-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.52, ALogP 3.33, HBA 5, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=S1(=O)N[C@@H](Cc2ccccc2)COc2cccc(N3CCCC3)c21
InChIKey: RLCYQGRXARRNJH-INIZCTEOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.46, ALogP 2.57, HBA 4, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2cccn2n1
InChIKey: OTODRSSJKMGASR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 419.53, ALogP 6.19, HBA 5, HBD 1, PSA 55.11, QED 0.36
Compound (SMILES): NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition Assay: Thoroughly mixed test compounds, enzyme and reaction buffer, preincubated the mixture for 15 minutes at 37° C. and then primed reaction by adding substrate, successfully detecting fluorescence value at 460 nm for 5 minutes. At the same time, set the blank control group without substrate and solvent control group with DMSO replacing test compound, as well as positive control group of Vildagliptin (LAF-237) and Sitagliptin (MK-0431) [Bioorg. Med. Chem. Lett., 2005, 15, 4770-4773]. All final reaction volumes were 100 μL. Each concentration of each sample consisted of parallel wells in triplate.
Measurement: IC50 = 26.01 nM (pChEMBL 7.579999923706055)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIKey: CTOMULULXDKVAS-YRNRMSPPSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 463.56, ALogP 1.63, HBA 7, HBD 1, PSA 109.27, QED 0.66
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CCN(C2COC2)CC1
InChIKey: GNCUMPGKAYQIIZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 380.54, ALogP 4.1, HBA 5, HBD 1, PSA 50.28, QED 0.82
Compound (SMILES): COC(=O)c1cc(I)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: YHUYJNSRYJOKFO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  79 nM (pChEMBL 7.1020002365112305)
Descriptors: MW 443.33, ALogP 3.36, HBA 5, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1Cc1ccccc1F
InChIKey: QADCVCTVMLMTQM-PJIZGREPSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 449.48, ALogP 2.39, HBA 7, HBD 1, PSA 84.66, QED 0.6
Compound (SMILES): C=CCOc1ccc(CN2CCC(CCOc3ccccc3)(C(=O)N3CCCC3)CC2)cc1Cl
InChIKey: ILYIPWUUMUHXCS-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.05, ALogP 5.58, HBA 4, HBD 0, PSA 42.01, QED 0.41
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)cc(N2CCCC2)n1
InChIKey: TYMYCKLMGIVRMS-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 282.35, ALogP 2.64, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2-c2ccc(Cl)cc2)cc1
InChIKey: VOWQLQBNOUOWQS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69493 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 639.23, ALogP 6.87, HBA 9, HBD 2, PSA 118.87, QED 0.17
Compound (SMILES): O=C(NCCc1ccncc1)[C@H]1N[C@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]2[C@@H]1CO
InChIKey: XODDPLRMWVREGP-CTJXEPCXSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 14090 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.55, ALogP 2.02, HBA 6, HBD 3, PSA 96.25, QED 0.51
Compound (SMILES): C=CCCC(=O)O
InChIKey: HVAMZGADVCBITI-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: B2GV46
Assay: Agonist activity at rat GPR41 expressed in Saccharomyces cerevisiae MMY22 co-expressing chimeric Gpa1/Galpha0 by induction of FUSl-lacZ and FUS1-HIS3 reporter gene induction based pheromone response pathway coupled assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 100.12, ALogP 1.04, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2cccnc2)cc1
InChIKey: XCXCGYSVONOGSX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.52, ALogP 6.25, HBA 4, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): c1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2ccccn2)cc1
InChIKey: OCBOOXALSZKYSZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69406 nM (pChEMBL 4.158999919891357)
Descriptors: MW 394.5, ALogP 5.77, HBA 5, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): CCN(CC)c1cc(NC(=O)c2ccccc2F)ncn1
InChIKey: QQMZBQRVJLKJLG-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 288.33, ALogP 2.71, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccccn4)ccc3n2)CC1
InChIKey: FQGYAONMXPMKFV-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 35610 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.48, ALogP 3.33, HBA 5, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(F)(F)F)cc1)OCCCC[C@@H](C)O2
InChIKey: DJCIIHJEQUSOOT-OBFUEJMCSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 703.8, ALogP 6.88, HBA 8, HBD 3, PSA 129.4, QED 0.23
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CCCC2)c1
InChIKey: GRMLYSIGCCAXPF-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  108 nM (pChEMBL 6.9670000076293945)
Descriptors: MW 352.43, ALogP 4.47, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COC(=O)[C@]12C[C@H](CC(=O)NCCCCc3ccccc3)C(=O)N(Cc3cccc4ccccc34)C1=C[C@H](C(C)C)O[C@@H]2C1CC1
InChIKey: QQBTZVNIDLMGRZ-XPXFXHFKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69502 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 622.81, ALogP 6.59, HBA 5, HBD 1, PSA 84.94, QED 0.18
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1
InChIKey: BABPEVGDVNDYLO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  648 nM (pChEMBL 6.188000202178955)
Descriptors: MW 365.48, ALogP 2.94, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1cccnc1F)c1ccccc1Cl.O=C(O)C(F)(F)F
InChIKey: RHYVTUYDNGUHBM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  1688 nM (pChEMBL 5.7729997634887695)
Descriptors: MW 357.79, ALogP 2.28, HBA 4, HBD 1, PSA 79.37, QED 0.83