lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3ccc(C4CC4)s3)cnc21
InChIKey: TXWLNTCKUQQLSG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Biological Assay (standard): NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ~EC40 used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 368.46, ALogP 2.57, HBA 6, HBD 0, PSA 60.13, QED 0.71
Compound (SMILES): O=c1c2ccc(Cl)cc2oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: QONNOXSQVWRKPP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 1983 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.95, ALogP 6.02, HBA 4, HBD 0, PSA 42.68, QED 0.33
Compound (SMILES): Fc1cc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2cc1F
InChIKey: NCMNRWSGPFZNOJ-VIFPVBQESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.35, ALogP 4.09, HBA 4, HBD 3, PSA 65.63, QED 0.58
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3cccc(C(F)(F)F)c3)cnc21
InChIKey: ARBHFERAFIBOCA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Biological Assay (standard): NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ~EC40 used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 390.37, ALogP 2.65, HBA 5, HBD 0, PSA 60.13, QED 0.69
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCCC1CCNCC1
InChIKey: KMQKUYZPKPAMNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 381.44, ALogP 2.08, HBA 9, HBD 3, PSA 124.85, QED 0.62
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1C#N
InChIKey: QSAPXBCUKYHAFP-PKTZIBPZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 543.63, ALogP 5.79, HBA 5, HBD 2, PSA 101.88, QED 0.35
Compound (SMILES): OCC1CCN(C2Cc3ccccc3C2)CC1
InChIKey: LVHPIAQBTUVFSJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.34, ALogP 1.86, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NC1(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(C)C)CCCC1
InChIKey: HSFCQWDHFPKIBW-FSLKYBNLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll assessed as induction of Galpha12 effector (PDZ-RhoGEF) to the cell membrane incubated for 5 mins by BRET assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1160.39
Compound (SMILES): Fc1cc2[nH]nc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2cc1F
InChIKey: KWUIXBNQNOVRJJ-QMMMGPOBSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.34, ALogP 3.48, HBA 5, HBD 3, PSA 78.52, QED 0.59
Compound (SMILES): Cc1cc(-c2ccn3nc(N)cc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: FQECCUJQUDIVEP-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 3.04, HBA 5, HBD 1, PSA 76.52, QED 0.79
Compound (SMILES): Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n[nH]1
InChIKey: SIKSLMHBJBRHAP-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.45, ALogP 3.9, HBA 6, HBD 4, PSA 107.2, QED 0.38
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CC2CCC(C1)N2Cc1cccc(OC)c1
InChIKey: BDXSVTYBEFKROT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 419.53, ALogP 3.54, HBA 5, HBD 3, PSA 82.28, QED 0.57
Compound (SMILES): COc1cncc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)c1
InChIKey: YSCYSYZEYWGLFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of ULK2 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1885 nM (pChEMBL 5.71999979019165)
Descriptors: MW 325.29, ALogP 3.22, HBA 6, HBD 2, PSA 71.96, QED 0.88
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(N3CCOCC3)cc12
InChIKey: XSFFEAHSQLSUPI-AWEZNQCLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.93, ALogP 3.28, HBA 6, HBD 3, PSA 78.1, QED 0.61
Compound (SMILES): CC1COCc2sc(NC(=S)Nc3ccccc3)c(C(=O)OC(C)(C)C)c21
InChIKey: CRHRLCOJLBNAFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5-HT2B (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.56, ALogP 5.15, HBA 5, HBD 2, PSA 59.59, QED 0.55
Compound (SMILES): CC(C)N1CCC(n2cc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4cn3)cn2)CC1
InChIKey: JEOKPZVQCMTZBS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinase Assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions.After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 444.54, ALogP 3.52, HBA 8, HBD 1, PSA 93.76, QED 0.51
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: OPBCSQTYQHKIFO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 461.6, ALogP 5.25, HBA 9, HBD 1, PSA 82.68, QED 0.42
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1C(O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: XUQMYSDQQXQODI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase Y188L mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 417.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.5, ALogP 5.33, HBA 6, HBD 2, PSA 105.62, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CCN4CCOCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: YXAZQEGXMJBSNC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of GS[HiBiT]GS-tagged LDHA (unknown origin) expressed in HEK-293T cells measured after 1 hr by CESTA
Measurement: IC50 = 5045 nM (pChEMBL 5.300000190734863)
Descriptors: MW 653.73, ALogP 3.85, HBA 9, HBD 2, PSA 140.64, QED 0.26
Compound (SMILES): Cc1nc(NC(=O)NCCc2cn(CC(F)F)cn2)sc1C#Cc1cccnc1
InChIKey: FUKVQYDAJUEJHW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 416.46, ALogP 3.07, HBA 6, HBD 2, PSA 84.73, QED 0.61
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccccc2s1
InChIKey: HEEFMGUIOXQXAL-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor expressed in CHOK1 cell membranes measured after 60 mins by microbeta counting method
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 441.58, ALogP 4.03, HBA 6, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): CC[C@]1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: VYQTWOHAGUWLGB-FYSMJZIKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 502.54, ALogP 3.79, HBA 6, HBD 4, PSA 106.17, QED 0.42
Compound (SMILES): CCc1ccccc1NC(=O)NCCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: RNBCGDGLONSUIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 490.6 nM (pChEMBL 6.309999942779541)
Descriptors: MW 426.52, ALogP 1.46, HBA 5, HBD 4, PSA 147.46, QED 0.5
Compound (SMILES): OC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: HBTFDMIGXUNMLN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.31, ALogP 1.61, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CC1NCCCC1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: RZDDODLDFHUUSO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.85, ALogP 3.83, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): COCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: LIBCGSOYQOBXJL-OXUKXLDXSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin) assessed as CYP450 induction
Measurement: EC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 476.55, ALogP 5.83, HBA 7, HBD 1, PSA 82.3, QED 0.34
Compound (SMILES): Cc1c(C(=O)/C=C/Nc2ccccc2S(N)(=O)=O)sc2nc3ccccc3n12
InChIKey: QACGZBCIURXSOD-ZHACJKMWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 380.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 412.5, ALogP 3.31, HBA 7, HBD 2, PSA 106.56, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(Br)cc23)cc1
InChIKey: PESSDQDERPAVNH-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC9 (604 to 1066 residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 408.26, ALogP 5.01, HBA 4, HBD 3, PSA 74.25, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)cc1
InChIKey: NSGJWVVFFNBRGB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.45, ALogP 5.19, HBA 5, HBD 1, PSA 72.2, QED 0.48
Compound (SMILES): CN1CCC(n2cc(NC(=O)c3n[nH]c4ccc(-c5cnn(C)c5)cc34)cn2)CC1
InChIKey: DQWBYCBUTPEWFQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 404.48, ALogP 2.68, HBA 7, HBD 2, PSA 96.66, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1CCS(=O)(=O)CC1
InChIKey: LOOWXSUDJJEUCC-JBRSBNLGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 673.64, ALogP 5.45, HBA 5, HBD 1, PSA 97.38, QED 0.34
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@@H]1COCC[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FTEXYKVSENDFKC-AYRHNUGRSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: VRGHMOBQGCZRHO-BWFKDYRHSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 4358.09
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3nccs3)ccc12
InChIKey: SQIRDMQXJCPDHP-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.49, ALogP 4.93, HBA 6, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(Cn4cc(F)c(=O)[nH]c4=O)nn3)ccc12
InChIKey: OTYBQZROSNNJEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 6 hrs measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 408.4 nM (pChEMBL 6.389999866485596)
Descriptors: MW 369.31, ALogP 0.72, HBA 8, HBD 1, PSA 115.78, QED 0.53
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1
InChIKey: JIQVQICEOCLXMK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of [3H]NO711 from mouse GAT1 expressed in HEK293 cells measured after 40 mins of incubation by LC-ESI-MS-MS method
Measurement: Ki = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 481.73, ALogP 5.52, HBA 5, HBD 2, PSA 58.36, QED 0.38
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CCOCC1)c1[nH]c(-c2ccc(F)cc2)nc1C(N)=O
InChIKey: UNZNVKKXXYZTJE-FQEVSTJZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 472.56, ALogP 3.83, HBA 5, HBD 3, PSA 127.17, QED 0.4
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PTRZTFYDEIPOBW-JQTYSHOSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 556.67, ALogP 5.79, HBA 4, HBD 3, PSA 107.01, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: VDJUNGDXRBYHHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 299.3 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.36, ALogP -1.32, HBA 6, HBD 3, PSA 144.12, QED 0.58
Compound (SMILES): C[C@H]1COC[C@H](C)N1c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: BFPCFGGFGQMJQG-QWRGUYRKSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in BCL10 cleavage measured after 24 hrs by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 469.86, ALogP 4.05, HBA 7, HBD 2, PSA 96.68, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Cn2cc(F)c(=O)[nH]c2=O)c1
InChIKey: DGMJHWZCRVOAEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5158.3 nM (pChEMBL 5.289999961853027)
Descriptors: MW 342.31, ALogP -1.04, HBA 6, HBD 3, PSA 144.12, QED 0.65
Compound (SMILES): OC1CCN(Cc2ccccc2)CC1
InChIKey: BPPZXJZYCOETDA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.27, ALogP 1.64, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CNC(=O)[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: QWTLJZSIFBCFBX-NEPJUHHUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.42, ALogP 2.78, HBA 5, HBD 4, PSA 94.73, QED 0.52
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3SC(F)F)c[nH]c2c1
InChIKey: CSQZZFPLCDWCHI-LBPRGKRZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.46, ALogP 3.98, HBA 6, HBD 3, PSA 89.42, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: DPRRRPISZZAPRW-HZBPPLAJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Rlucll-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment to APJ incubated for 30 mins by BRET assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 3865.71
Compound (SMILES): CC1CCCN(CCCCCCOc2ccc3oc4ccccc4c(=O)c3c2)C1
InChIKey: ORWWEFNRIIMKFU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate by fluorometric assay
Measurement: IC50 = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 393.53, ALogP 5.62, HBA 4, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): CNc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1
InChIKey: PHEGDBVVFIATGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 40 mins by LANCE Ultra cAMP kit-based TR-FRET assay
Measurement: EC50 = 0.1122 nM (pChEMBL 9.949999809265137)
Descriptors: MW 437.92, ALogP 4.13, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BDHGVECRVCWGHB-OKCVXOCRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 239.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 504.02, ALogP 5.13, HBA 6, HBD 1, PSA 104.48, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1[C@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: XUQMYSDQQXQODI-AREMUKBSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase E138K mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 431.5, ALogP 5.33, HBA 6, HBD 2, PSA 105.62, QED 0.44
Compound (SMILES): Cc1c(C(=O)/C=C/NCCc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: VQVZORQMEMBMHD-ACCUITESSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 440.55, ALogP 3.03, HBA 7, HBD 2, PSA 106.56, QED 0.26
Compound (SMILES): CN1C(=O)c2ccccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: YOSFKTZILAAWFE-JOCQHMNTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at holding potential of -80 mV incubated for 12 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 3.18, HBA 5, HBD 2, PSA 74.69, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc1
InChIKey: BHNXTKCFFPDUNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 839.9 nM (pChEMBL 6.079999923706055)
Descriptors: MW 409.88, ALogP 3.01, HBA 7, HBD 1, PSA 116.15, QED 0.49
Compound (SMILES): Cn1nc(-c2ccc(OCC3C[C@H]4CC[C@@H](C3)N4)c(F)c2)c2cnc(N)nc21
InChIKey: DSWZHRVQJSIDFD-QXMXGUDHSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiquimod-induced TNFalpha production
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 382.44, ALogP 2.66, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: GVNXNINJEDREKA-VSSDWAGESA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production by pCRE beta-galactosidase reporter assay
Measurement: EC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 4312.08
Compound (SMILES): C[C@@H]1CCNC[C@@H]1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: LTNGKOAIMLLMQU-BZNIZROVSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.85, ALogP 3.69, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CCN1C[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)CC(C)(C)C1
InChIKey: BNDKYSNTSARMHN-AWEZNQCLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.57, ALogP 4.58, HBA 6, HBD 2, PSA 90.98, QED 0.54
Compound (SMILES): N#Cc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: IACNOHMVCYOORU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 383.6 nM (pChEMBL 6.420000076293945)
Descriptors: MW 485.5, ALogP 0.47, HBA 7, HBD 2, PSA 159.12, QED 0.47
Compound (SMILES): O=C(CCN1CCCc2ccccc21)NCc1cccs1
InChIKey: WELWVDXGWKTSSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from muscarinic M1 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 300.43, ALogP 3.21, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COc1cccc2nnn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)c12
InChIKey: LHFAZQQRCGGNJS-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Competition Binding Assay: This membrane based assay measures the ability of compounds to competitively bind GPR139 in stably transfected CHO-TRex membranes. CHO-TRex (Life Technologies) cells were stably expressed with human GPR139 receptor, whose expression is controlled by a tetracycline inducible element. The cells were cultured in medium containing F12K, 10% Tetracycline free FBS, 1% Penn/Strep, 200 μg/mL Hygromycin. GPR139 receptor expression was induced for 18 hrs with 1 μg/mL doxycycline (Sigma D9891) in growth media. After addition of doxycycline, cells were harvested in PBS and pelleted by centrifugation for 5 minutes at 200×G. Liquid was aspirated off and cells were resuspended in ice cold Lysis buffer (20 mM HEPES/5 mM EDTA pH 7.4/1× Roche protease inhibitor). Samples were vortexed until homogenous and then placed on ice and homogenized using Dounce homogenizer on 50% power 3 separate times for 10 strokes each time. Lysate was centrifuged at 4° C. for 10 minutes in a tabletop Sorvall at 2000×G and supernatant was recovered and centrifuged in a Sorvall Ultracentrifuge at 35,000 rpm for 30 minutes at 4° C. The supernatant was discarded and the remaining pellet resuspended in Lysis buffer (20 mM HEPES/0.1 mM EGTA/Roche protease inhibitor). Membrane protein concentration was determined using ThermoFisher BCA quantification kit and aliquoted into microtubes. Tubes were snap frozen in LN2 and stored at −80° C.
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 422.36, ALogP 2.58, HBA 7, HBD 1, PSA 95.34, QED 0.66
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3OCCC4)c(Cl)cn2)C1
InChIKey: IIFJRNNBNQWDLA-UONOGXRCSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay (ATP Concentration at Km): Activity of CDK9 was determined in-vitro using a mobility shift assay on a Caliper LC3000 reader (Caliper/PerkinElmer), which measures fluorescence of a phosphorylated and unphosphorylated fluorescent peptide substrate and calculates a ratiometric value to determine percent turnover. Phosphorylation of the peptide in the presence and absence of the compound of interest was determined. Enzyme/substrate/adenosine triphosphate (ATP) mix (3 nM CDK9/CycT1, 6 μM ATP, 1.5 μM CDK9 peptide substrate (FITC-X-GSRTPMY-NH2 (X: epsilon aminocaproic acid)), 50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration)) (5 μl) was preincubated with 2 μl of compound for 15 minutes at 25° C. Reactions were initiated with 5 μl of 24 mM MgCl2 (10 mM final assay concentration) in buffer (50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration) and incubated at 25° C. for 90 minutes and reactions were stopped by addition of 5 μl of Stop mix consisting of 65 mM HEPES (pH7.2), 35.5 mM EDTA, 0.227% Coatin Reagent 3 (Caliper/PerkinElmer), and 0.003% Tween. Phosphorylated and unphosphorylated substrate was detected by a Caliper LC3000 reader (Caliper/PerkinElmer) in the presence of separation buffer consisting of 100 mM HEPES (pH7.2), 15.8 mM EDTA, 0.1% Coatin Reagent 3 (Caliper/PerkinElmer), 0.015% Brij-35, 5% DMSO, and 5.6 mM MgCl2.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 417.9, ALogP 3.01, HBA 6, HBD 2, PSA 98.14, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YEMOJJTZJLWRNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 425.94, ALogP 2.4, HBA 7, HBD 1, PSA 97.19, QED 0.81
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(=N)N)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: MVOJCCPELUKPBN-CIVCGVONSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1122.3
Compound (SMILES): C=C(C#N)C(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: MPSPIMPYAKRBLR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human His-tagged FGFR3 (399 to 806 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 04 peptide as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.37, ALogP 5.45, HBA 8, HBD 2, PSA 118.39, QED 0.29
Compound (SMILES): O=C(c1cc(O)c(-c2cccc(C(F)(F)F)c2)c(O)c1)c1cccs1
InChIKey: FOEJCOAANWJVQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at cannabinoid CB2 receptor in human U2OS cells assessed as induction of beta-arrestin recruitment using CCF4/AM as substrate preincubated for 5 hrs followed by substrate addition and measured after 2 hrs by Tango assay
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 364.34, ALogP 5.08, HBA 4, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ncccc12
InChIKey: VAEFZVFYTXWCQB-JTQLQIEISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.81, ALogP 2.84, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)Nc2ccccc2Cl)cc1
InChIKey: OHHJTGRTQJGKLY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged human recombinant full length PI3Kbeta co-expressed with human recombinant full length P85alpha in baculovirus infected Sf21 cells using PIP2 peptide as substrate incubated for 1 hr in presence ATP by ADP-Glo Kinase Assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.99, ALogP 5.21, HBA 7, HBD 3, PSA 118.96, QED 0.34
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)c3ccccc23)no1
InChIKey: LWLBWDRBVUDASR-JTSKRJEESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta 5 chymotrypsin-like activity in human HeLa cells incubated for 2 hrs by proteasome-Glo assay
Measurement: IC50 = 4306 nM (pChEMBL 5.369999885559082)
Descriptors: MW 539.61, ALogP 2.89, HBA 6, HBD 4, PSA 142.43, QED 0.31
Compound (SMILES): O=c1c(-c2ccc(OCCCCN3CCC(Cc4ccccc4)CC3)cc2)coc2cc(OCCCCN3CCC(Cc4ccccc4)CC3)cc(O)c12
InChIKey: MJYHXFQKEQRPEC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 728.97, ALogP 9.39, HBA 7, HBD 1, PSA 75.38, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NMKYKQNZEVJKQC-WJYGCBBBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1055.21
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(CCc2ccccc2)C1=O
InChIKey: BEPIQXLVCZPKMN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.54, ALogP 3.55, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CCCCNc1nc2cc([N+](=O)[O-])ccc2s1
InChIKey: KGMPZRJHVILPMZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 expressed in bacterial expression using histone H1 as substrate by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.31, ALogP 3.42, HBA 5, HBD 1, PSA 68.06, QED 0.5
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1Cl
InChIKey: IUJVWZRIKASHNS-MTCRFPMVSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 478.98, ALogP 3.67, HBA 6, HBD 2, PSA 90.46, QED 0.5
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc(F)cc1
InChIKey: XIRROHSGQGQXTD-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor expressed in CHOK1 cell membranes measured after 60 mins by microbeta counting method
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 403.48, ALogP 2.95, HBA 5, HBD 1, PSA 75.44, QED 0.66
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)Nc1ccccc1C(N)=O
InChIKey: WGXWUSMHARTGNE-UIOOFZCWSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 in human HT29 cells assessed as decrease in me3-RCC1 level incubated for 3 days by Western blot analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 529.64, ALogP 2.72, HBA 5, HBD 4, PSA 147.62, QED 0.28
Compound (SMILES): CC(C)C1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: FACBEHZPTAXVNE-CWQZNGJJSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.45, ALogP 4.83, HBA 4, HBD 3, PSA 65.63, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)ccc1C
InChIKey: KWOOYTIEVXKZNB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 1248.8 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.5, ALogP 6.02, HBA 5, HBD 2, PSA 79.8, QED 0.33
Compound (SMILES): CC(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: VLRNVSCGMBELQB-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.41, ALogP 4.01, HBA 5, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): Cn1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n1
InChIKey: BOVBITJMPBRCQS-AWEZNQCLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.46, ALogP 4.21, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CC(C)(C)CCC.Cl
InChIKey: KMKKFZCVBRAWNX-GSAMTNRBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000289bCl HTR2B
Measurement: Ki = 6516 nM (pChEMBL 5.190000057220459)
Descriptors: MW 532.72, ALogP 5.54, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(OC)cc4n3)C2)cc1
InChIKey: HRHHBYMFSQGBEX-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 419.49, ALogP 3.31, HBA 6, HBD 2, PSA 96.45, QED 0.64
Compound (SMILES): FC(F)n1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
InChIKey: PGVLOHBGJFPPRB-AWEZNQCLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.44, ALogP 5.07, HBA 6, HBD 3, PSA 83.45, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(OC)cc4n3)C2)cc1
InChIKey: ADHABGMDGASWTO-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins under thiol free condition by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.47, ALogP 3.09, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): CCOP(=O)(OCC)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: HAIXNLOEHLYSBV-AWEZNQCLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 497.46, ALogP 4.7, HBA 7, HBD 3, PSA 101.16, QED 0.39