lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)n[nH]c1=O
InChIKey: VYSXTPWRHFACHR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 4265 nM (pChEMBL 5.369999885559082)
Descriptors: MW 440.24, ALogP 3.1, HBA 7, HBD 3, PSA 142.97, QED 0.57
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1Cl
InChIKey: CZTKLVZDFSUICK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 317.22, ALogP 4.71, HBA 1, HBD 2, PSA 27.82, QED 0.67
Compound (SMILES): CCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OCCOCCOCCOC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: CHAZSVOPUAINSR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KB-V1 cells using calcein-AM as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 >= 44460 nM (pChEMBL 4.3520002365112305)
Descriptors: MW 798.94, ALogP 7, HBA 12, HBD 1, PSA 139.16, QED 0.06
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(N3CCCCC3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: NJEHMSSTZPPARW-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 463.46, ALogP 3.26, HBA 7, HBD 1, PSA 80.87, QED 0.61
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)cn2)CC1
InChIKey: FZZUUJUCXYDSIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.53, ALogP 3.86, HBA 4, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): C[C@H]1CNC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: ALPNZWTZGINNPH-NEPJUHHUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 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): CN1C(=O)c2cccc(F)c2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: YOAKYADZOXRGRX-HAQNSBGRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced TNFalpha secretion preincubated for 1 hr followed by LPS-stimulation and measured after 20 hrs by magnetic beads technique based assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 357.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.69, QED 0.86
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)c1n[nH]c2ccc(-c3cccnc3F)cc12
InChIKey: DBIHOHIPUMYSPB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.47, ALogP 4.61, HBA 4, HBD 2, PSA 73.91, QED 0.47
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1ccc2ccsc2c1
InChIKey: DNGGYSFOGCEZTC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 298.41, ALogP 3.29, HBA 5, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(C(=O)Nc4ccncc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: YWXBFIMAUNMOGY-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.53, ALogP 4.94, HBA 4, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): COCCOc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)c4cc([N+](=O)[O-])ccc4F)cc23)cc1Cl
InChIKey: XMFJVYRHQJHOPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 655.08, ALogP 5.45, HBA 11, HBD 2, PSA 150.21, QED 0.1
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(=O)(=O)O)cccc12
InChIKey: GKSDIIRPVVZFSR-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.49, ALogP 2.6, HBA 6, HBD 4, PSA 120, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: JEWRIBSMLSEECE-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.47, ALogP 5.08, HBA 6, HBD 3, PSA 91.66, QED 0.4
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: KRWXYKDPRWWBMQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 361.76, ALogP 4.36, HBA 3, HBD 4, PSA 94.22, QED 0.56
Compound (SMILES): Cc1ccnc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n12
InChIKey: FWEDKOLTMKDRSW-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 395.34, ALogP 1.98, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C1=O
InChIKey: INNUOJBTOZECFW-BONSOQDYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding affinity to human partial length TRKB expressed in mammalian expression system by kinomescan method
Measurement: Kd = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 828.91, ALogP 4.18, HBA 13, HBD 1, PSA 165.89, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIKey: VWVOOJSUFYXKHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 476.6, ALogP 3.89, HBA 5, HBD 2, PSA 107.08, QED 0.58
Compound (SMILES): CN1Cc2cc(N=[S@@](C)(=O)c3ccccc3)ccc2NC1=O
InChIKey: JZDYWTRPAXOUIR-QFIPXVFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human MOLM-14 cells harboring FLT3-ITD mutant assessed as decrease in metabolic activity measured after 72 hrs by MTT assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.4, ALogP 3.45, HBA 3, HBD 1, PSA 61.77, QED 0.92
Compound (SMILES): COCCNc1cc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)ncc1C#N
InChIKey: WMIQOTMTEKRJFD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability incubated for 2 days by cell proliferation assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 480.53, ALogP 1.16, HBA 9, HBD 2, PSA 143.79, QED 0.4
Compound (SMILES): c1cnc2ccc(-c3c[nH]c4ncccc34)cc2c1
InChIKey: YFWJRQZPTNUYSM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 245.28, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): COCCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: LQGYDQKXPSINNO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 kinase domain (unknown origin)
Measurement: IC50 = 139.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 597.58, ALogP 6.38, HBA 9, HBD 2, PSA 120.48, QED 0.17
Compound (SMILES): C[C@H]1O[C@@H]2C[C@](O)([C@@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: ZMLLDRWWCOURCP-ODHZMDBOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.34
Compound (SMILES): C[C@](O)(Cn1cc(C(F)(F)F)cn1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: SJSHSOAKHMWTJT-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 2286 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.27, ALogP 2.58, HBA 6, HBD 2, PSA 103.83, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C#N)cc4n3)C2)cc1
InChIKey: ZRLQOLZZVDTUEA-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (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 <= 100 nM (pChEMBL 7)
Descriptors: MW 412.45, ALogP 2.95, HBA 6, HBD 2, PSA 111.01, QED 0.62
Compound (SMILES): COc1ccc2cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)ccc2c1
InChIKey: AIIWJMPOAUNFLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.54, ALogP 4.88, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CC(=O)N3NC(=O)/C(=C\c4ccccc4)N=C3c3ccccc3)[nH]c(=O)c12
InChIKey: WQBUHXFDAFUDSU-HAVVHWLPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 872.3 nM (pChEMBL 6.059999942779541)
Descriptors: MW 529.56, ALogP 3.32, HBA 7, HBD 2, PSA 125.34, QED 0.34
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: SMEMHQMUBAMSGT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-His-tagged HDAC1 (1 to 482 residues) expressed in Sf21 cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorimetry analysis
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 483.57, ALogP 4.16, HBA 6, HBD 5, PSA 139.2, QED 0.2
Compound (SMILES): CN1CCc2ccc(OCC(F)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: UHXLNPJTNXHHQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 455.51, ALogP 4.19, HBA 5, HBD 0, PSA 58.81, QED 0.56
Compound (SMILES): C#CCn1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21
InChIKey: UVKIJHIAPURYHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 13.72 nM (pChEMBL 7.860000133514404)
Descriptors: MW 523.64, ALogP 4.61, HBA 8, HBD 2, PSA 87.55, QED 0.22
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(=O)n(C(C)C)c4n3)C2)cc1
InChIKey: ZPFYVLDGCDZJCW-HXUWFJFHSA-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 by microplate scintillation counter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 3.21, HBA 7, HBD 2, PSA 109.22, QED 0.55
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F)c1cc([N+](=O)[O-])ccc1F
InChIKey: PYLWLRCLYJKSOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 473.8, ALogP 5.6, HBA 6, HBD 2, PSA 110.05, QED 0.29
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)CC1
InChIKey: KJAMQHWRJXLPRF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 534.67, ALogP 5.44, HBA 6, HBD 3, PSA 105.83, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1C[C@@]2(C)O[C@@](C)(C1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: QYLDXHOHZQGQOG-XJZBHSCCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 554.65, ALogP 6.46, HBA 5, HBD 1, PSA 68.5, QED 0.27
Compound (SMILES): CC1(C)Cc2cccc(OCCNCC3(F)CCN(C(=O)c4ccc(F)c(Cl)c4)CC3)c2O1
InChIKey: BXPJDTCYZQOTIA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was performed using tissue (rat cortex). All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-prazosin (final concentration 0.2 nM, Kd 0.2 nM) and 150 μL tissue suspension prepared in assay buffer (50 mM Tris-HCl, pH 7.6) were transferred to polypropylene 96well microplate using 96wells pipetting station Rainin Liquidator (MettlerToledo). Phentolamine (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 30 minutes at 30° C. The reaction was terminated by rapid filtration through GF/B filter mate. Ten rapid washes with 200 μL 50 mM Tris-HCl buffer (4° C., pH 7.6) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and soaked in 10 mL of liquid scintillation cocktail Ultima Gold MV (PerkinElmer, USA). After even distribution of scintillation cocktail filter bag was sealed. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (Graph Pad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 478.97, ALogP 4.81, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)(F)F)c1cnn2cccnc12
InChIKey: NIEHIQSXVYAHMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 422.75, ALogP 3.92, HBA 6, HBD 2, PSA 97.2, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(C(=O)Nc2cc3cc(-c4cn(C)nn4)ccc3cn2)cn1
InChIKey: OSANCNYWHBAIGR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.4, ALogP 2.04, HBA 7, HBD 2, PSA 114.69, QED 0.55
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VNCIWNGCMAKKEO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 422.55, ALogP 4.93, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(C(F)(F)F)cc2)c2cc(C(=O)O)[nH]c2c1
InChIKey: XGXRJJFDDXRYQM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 377.32, ALogP 4.59, HBA 3, HBD 4, PSA 94.22, QED 0.54
Compound (SMILES): O=[N+]([O-])CC(c1ccsc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: WPNXTUOSDOOFOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 348.43, ALogP 5.31, HBA 3, HBD 1, PSA 58.93, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)N2CCC3(CC2)CN(Cc2ccccc2)c2ccccc23)cc1
InChIKey: SITOVBQRJFGXTE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.57, ALogP 4.07, HBA 4, HBD 3, PSA 84.91, QED 0.39
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(OCC3CC3)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: IYRGZLZAIRWHET-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 397.41, ALogP 4.5, HBA 4, HBD 4, PSA 103.45, QED 0.47
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCONC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCONC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: ZMOPQXUTSHXPGZ-KYPHJKQUSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by fluorescence assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 767.9, ALogP -2.08, HBA 10, HBD 15, PSA 370.43, QED 0.03
Compound (SMILES): NC(=O)c1cccc(Cn2cc(-c3ccc4cn[nH]c4c3)ccc2=O)c1
InChIKey: JSXSJAZHNLZZFG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 344.37, ALogP 2.54, HBA 4, HBD 2, PSA 93.77, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2[nH]ncc12
InChIKey: JCCUAVDBGXASEC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human N-terminal GST-HIS6 fused RET M918T mutant C-terminal domain (H658 to S1114 residues) expressed in Sf9 insect cells using TRK-C-derived peptide as substrate in presence of [33P]-ATP by filter binding assay
Measurement: IC50 = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 602.62, ALogP 5.53, HBA 8, HBD 2, PSA 112.16, QED 0.25
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: KWGYQAVWVLRIBO-BHEJXMHWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Galpha(i1)-RlucII(91) assessed as induction of dissociation of Galpha(i1) from G-beta-gamma subunits incubated for 5 mins by BRET assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1202.47
Compound (SMILES): Cc1ccncc1-c1cc2c(-c3nc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)cccc4[nH]3)n[nH]c2cn1
InChIKey: MJJXVKBJKGVSKP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.59, ALogP 4.73, HBA 6, HBD 3, PSA 129.31, QED 0.29
Compound (SMILES): CCCC(C)COc1ccc([C@H](Cc2nnc(N)o2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: KBQRJXPPXXFCFZ-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 436.56, ALogP 4.67, HBA 6, HBD 2, PSA 103.27, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CC[N+](C)(CCO)CC3)cc1)C2.[Cl-]
InChIKey: JQYMAKNVLGUFKY-RANVTSCRSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 423.53, ALogP 2.79, HBA 5, HBD 1, PSA 59, QED 0.57
Compound (SMILES): CCOc1ccc2c(c1[C@H]1C[C@@H]1CN)CCO2.Cl
InChIKey: CZVVNGCGYYHXBE-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 233.31, ALogP 2.08, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: NHWLXSUOSUTBMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 455.36, ALogP 4.61, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cn3)ccc1F)N=C(N)S2
InChIKey: JZDMWPTVBRAJMZ-OZNMDXOXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.52, ALogP 3.68, HBA 6, HBD 1, PSA 95.37, QED 0.76
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1
InChIKey: UVWVQXMIVLZQJG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.52, ALogP 6.19, HBA 5, HBD 3, PSA 95.17, QED 0.28
Compound (SMILES): COc1cccc(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)c1OC
InChIKey: LRNPQDCEBNEWQR-RGVLZGJSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate measured after 10 mins by fluorometric based multimode microplate reader
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 417.51, ALogP 3.68, HBA 8, HBD 1, PSA 89.88, QED 0.47
Compound (SMILES): Nc1nc2[nH]c(CN3CCN(c4cc(Cl)cc(Cl)c4)CC3)c(CN3CCN(c4cc(Cl)cc(Cl)c4)CC3)c2c(=O)[nH]1
InChIKey: ZUDWVYJMTRFOII-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using using myelin basic protein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 636.42, ALogP 5.09, HBA 7, HBD 3, PSA 100.52, QED 0.27
Compound (SMILES): Nc1nc(Nc2ccc(F)c(Cl)c2)c2ncn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: BWFYYTOGYBJCQR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate by Fluorescence analysis
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 502.94, ALogP 4.83, HBA 8, HBD 4, PSA 136.77, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(F)(F)F)cc3)c3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: ZWFTYWHNQILZJM-UKOKCHKQSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 transfected in human tsA201 cells assessed as inhibition of [3H]-D-aspartate uptake incubated for 4 mins by TopCount scintillation counting analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 576.55, ALogP 4.25, HBA 7, HBD 3, PSA 148.92, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)Nc2ccccc2O)CC1.Cl
InChIKey: VILJSOQFSWJCDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 397.52, ALogP 3.72, HBA 5, HBD 2, PSA 65.04, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC(F)(F)F)cc1
InChIKey: UVLUZKSKKZVGDP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 9719 nM (pChEMBL 5.010000228881836)
Descriptors: MW 598.63, ALogP 5.7, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): NS(=O)(=O)N1CCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: PTMVAXIURPPRBZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory Activity Assay: The tested compounds and the reference compounds are dissolved in DMSO to prepare a high concentration of storage solution. The stock solution of reference compound was diluted with DMSO to prepare a 100× solution. In the first column of the working plate, 8 μL above tested compounds and 8 μL 100× reference compound were respectively added as the highest concentration, and then the highest concentrations were subjected to three times dilution to obtain 11 concentrations and prepare 100× solution. 0.5 μL solution was transferred from the above plate to the detection plate. To each well was added 0.5 μL 100× compound solution. For HPE and ZPE control wells, 0.5 μL 100% DMSO was added.25 μL 2×IDO1 (His-tag) enzyme solution (containing L-ascorbic acid, methylene blue, and catalase) was added to each well. 25 μL reaction solution without IDO1 (His-tag) enzyme was added into HPE control well. The test plate was centrifugated at 1000 rpm for 1 minute to mix well. Then, the test plate was incubated at room temperature for 30 minutes. 25 μL above 2× substrate (L-tryptophan) solution was added to each well. The test plate was centrifugated at 1000 rpm for 1 minute to mix well. The detection plate was placed on ELISA (SpectraMax M5e), the temperature was set at 25° C., and the absorbance (OD value) was measured at 320 nm every 10 minutes till 60 minutes.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 478.3, ALogP 1.16, HBA 8, HBD 4, PSA 158.97, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1F
InChIKey: TZTPNIBCXONRKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 122.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 429.47, ALogP 4.71, HBA 5, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2cccnc2)n1
InChIKey: SLRCCHQUTKCTBZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 316.4, ALogP 2.07, HBA 5, HBD 2, PSA 80.04, QED 0.9
Compound (SMILES): C=CC(=O)N1CCC(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)CC1
InChIKey: UJQMBFLPNYIXLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 393.49, ALogP 3.32, HBA 4, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): COc1ccc2c(-c3ccc(O)c(C)c3)ccnc2c1
InChIKey: HNYBTVKYLVLWCB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 by Isothermal titration calorimetry
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RDCUQKBZNPZADL-QDBRMXEESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.55, ALogP 4.43, HBA 9, HBD 0, PSA 118.34, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: ZAIGKAZSYXDDBD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 434.52, ALogP 4.16, HBA 6, HBD 1, PSA 71.78, QED 0.52
Compound (SMILES): Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: JEFBXCSJCMHIIO-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 307.4, ALogP 3.1, HBA 4, HBD 3, PSA 65.63, QED 0.7
Compound (SMILES): CN1CCN(Cc2nc3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)N(C)C)n4)cc3[nH]2)CC1
InChIKey: YKGLUQRAFDCRLL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK L1196M mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 insect cells using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 520.04, ALogP 3.94, HBA 8, HBD 3, PSA 105.31, QED 0.34
Compound (SMILES): CC(C)Cc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: PJOXURRCWQYPGC-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PA14 harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 1333 nM (pChEMBL 5.880000114440918)
Descriptors: MW 333.84, ALogP 3.75, HBA 5, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): CNC1CN(c2nc3ncc(Br)cc3n3nnnc23)C1
InChIKey: ICGICUHMULRYIQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: HotSpot Assay: In vitro profiling protein kinases was performed using the HotSpot assay platform. Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software).Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 335.17, ALogP 0.24, HBA 8, HBD 1, PSA 84.13, QED 0.72
Compound (SMILES): CN1CCN(c2cc3ccc(Cl)cc3n3cnnc23)CC1
InChIKey: OYXCRISDLOLHQM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.78, ALogP 2.29, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc(SC)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RQSZPBDXISRMJF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.56, ALogP 5.39, HBA 5, HBD 0, PSA 40.8, QED 0.3
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3cc[nH]c(=O)c3c2)CC1
InChIKey: WBIISZAFPJBGRK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 459.47, ALogP 4.5, HBA 4, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(N3CCN(C)CC3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: DLJFBRDKEMAGSW-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 478.48, ALogP 2.02, HBA 8, HBD 1, PSA 84.11, QED 0.58
Compound (SMILES): CN1CC2(CCN(Cc3ccc(C(=O)NO)cc3)CC2)c2ccccc21
InChIKey: KRAFQDJIYXJLQM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 264.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 351.45, ALogP 2.79, HBA 4, HBD 2, PSA 55.81, QED 0.66
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(CCCCCO)C3)nc1-c1cnn(C(C)C)c1
InChIKey: MWHXEGCUWAXMAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 434.59, ALogP 4.49, HBA 7, HBD 2, PSA 79.1, QED 0.48
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCc5cccc(Cl)c5)c(N5CCC[C@H](N)C5)c4c3)c2c1.Cl
InChIKey: VSRGWSJHBZSEHJ-FTBISJDPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 540.07, ALogP 5.33, HBA 6, HBD 4, PSA 111.96, QED 0.23
Compound (SMILES): O=C(O)COc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: ASMNKUXZISSZDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibitory Activity Assay: 1. Preparation of RORgamma Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORgamma LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 529.3, ALogP 6.34, HBA 4, HBD 3, PSA 96.89, QED 0.32
Compound (SMILES): CCCCCC/C=C\CCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YHYILWVEULQOQU-ZHTRBDLSSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 526.62, ALogP 1.1, HBA 12, HBD 4, PSA 191.78, QED 0.2
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(Cl)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIKey: IBSHITWLGHMGMC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 159.43 nM (pChEMBL 6.800000190734863)
Descriptors: MW 618.11, ALogP 3.77, HBA 10, HBD 1, PSA 140.26, QED 0.35
Compound (SMILES): C[C@]1(O)CC[C@@H](c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c32)CC1
InChIKey: UWGQTQNIPQDTSH-CCHLGUQTSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.54, ALogP 5.22, HBA 5, HBD 4, PSA 85.86, QED 0.42
Compound (SMILES): CC(C)n1cc(-c2nc(N[C@H]3CCCNC3)ncc2Cl)c2ccccc21
InChIKey: NFHIQYVIGIPLLE-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.9, ALogP 4.5, HBA 5, HBD 2, PSA 54.77, QED 0.71
Compound (SMILES): FC(F)n1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n1
InChIKey: YTRWVNINOQGWBU-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 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): CC1(Cc2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: ROKDZTWHXYGGTD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 254.33, ALogP 3.54, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1)C(=O)NC1(C#N)CC1
InChIKey: CILQLDSHCGBKHD-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Phe-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 429.52, ALogP 3.36, HBA 4, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): Cn1cc(-c2coc3ccc(-c4cn[nH]c4)nc23)cn1
InChIKey: SDHAXXDYIZVWAZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometric scintillation assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 265.28, ALogP 2.62, HBA 5, HBD 1, PSA 72.53, QED 0.6