lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC#Cc1nc2c(NC)nc(-c3cccs3)nc2[nH]1
InChIKey: APQUIKJRSHEWBU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 311.41, ALogP 3.66, HBA 5, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)s2)c2ccccc12
InChIKey: FNPXSUSJSLWSLO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.87, ALogP 5.58, HBA 4, HBD 1, PSA 59.3, QED 0.46
Compound (SMILES): COc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC(C)C)c(n1)N2
InChIKey: RIFZMWFVFITGGN-PLNGDYQASA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 369.43, ALogP 2.73, HBA 7, HBD 3, PSA 97.4, QED 0.72
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3[N+](=O)[O-])ncc21
InChIKey: DXESCAFENSEZKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.38, ALogP 3.5, HBA 7, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): COc1cc(-c2ccc(OC(C)C)cc2)ccc1N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]1C[C@H]1c1ccncn1
InChIKey: NEMIBMXOVGMLLD-NTMFSWBNSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPB7
Assay: Agonist activity at GPR88 in wildtype mouse striatal membrane assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hrs in presence of GDP by liquid scintillation counter
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 504.63, ALogP 4.44, HBA 7, HBD 1, PSA 99.8, QED 0.41
Compound (SMILES): COc1cc(C2CCNC2)c(OC)cc1Br
InChIKey: BSXIERMNSJEFOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 286.17, ALogP 2.54, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(Cc2ccccc2)nn1
InChIKey: CVCDUVOUMONHJI-LTXXGDHTSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 608.74, ALogP 3.3, HBA 7, HBD 3, PSA 143.44, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccc(Cl)cc3)S2)cc1
InChIKey: LTSODXWAHMBJBB-NTEUORMPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8678 nM (pChEMBL 5.059999942779541)
Descriptors: MW 393.88, ALogP 2.88, HBA 5, HBD 2, PSA 101.62, QED 0.78
Compound (SMILES): Cc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(C)c1
InChIKey: KIZCESWOQMCQAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 336.44, ALogP 4.21, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(CCNC(=O)/C=C/c3cccnc3)cc1)c1nnc(C)n1-2
InChIKey: SYLYHYHISZAXAN-IRQHZKEJSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 650.21, ALogP 6.6, HBA 8, HBD 2, PSA 114.16, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cc(Cn2ncc3ccncc32)ccc1F
InChIKey: UXBXBZKCNJEIRO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 296.31, ALogP 2.74, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): O=C(NC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1)C(=O)O)c1c[nH]nn1
InChIKey: JJFBWLRWGLOERD-ONERCXAPSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 541.49, ALogP -2.2, HBA 11, HBD 6, PSA 254.08, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(Cc2cccc(C(F)(F)F)c2)C1=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: OBLLAYREGVFBEJ-RMIUNXKHSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 650.67, ALogP 1.41, HBA 8, HBD 5, PSA 191.44, QED 0.2
Compound (SMILES): COc1cccc(NC(=O)N2CC=C(c3ncnc4[nH]c(C)c(C)c34)CC2)c1
InChIKey: ZOJJLNGGZSQITE-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.45, ALogP 3.9, HBA 4, HBD 2, PSA 83.14, QED 0.72
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(F)cc1
InChIKey: LNHTTZWPBXACSA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant NSD2 (942 to 1240 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 273.27, ALogP 1.63, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@H](C)O
InChIKey: VWKPODSFIQAREM-YKIHEFEISA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 8.309 nM (pChEMBL 8.079999923706055)
Descriptors: MW 3986.42
Compound (SMILES): O=C(NCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1c[nH]c2ccccc12
InChIKey: USIJXQVFAPPWAK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.72, HBA 4, HBD 2, PSA 91.27, QED 0.49
Compound (SMILES): O=C(CCO)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: QAKUOYRYBUEQHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in PathHunter U2OS CHRM3 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 3.64, HBA 3, HBD 1, PSA 53.43, QED 0.86
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N(C)C)cc2)c2ncn(C)c2n1
InChIKey: JSXMCTHHLSRIHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 427.47, ALogP 3.78, HBA 8, HBD 1, PSA 108.96, QED 0.52
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCNC(=O)c1cc3cnccc3[nH]1)c1nnc(C)n1-2
InChIKey: DERMWAJRKUVHNA-QHCPKHFHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 601.14, ALogP 5, HBA 8, HBD 3, PSA 129.95, QED 0.22
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3CC2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: HBTYJGOOZWMVOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 481.6, ALogP 4.44, HBA 8, HBD 1, PSA 90.62, QED 0.58
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CC3)cn2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: ZEONNDBBHWKUBG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 5827 nM (pChEMBL 5.239999771118164)
Descriptors: MW 813.94, ALogP 8.5, HBA 11, HBD 3, PSA 181.68, QED 0.08
Compound (SMILES): Cc1nnc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)[nH]1
InChIKey: FZMFCHMHOZJWDA-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: PI3Kδ Scintillation Proximity Assay: The kinase reaction was conducted in polystyrene 384-well Greiner Bio-one white plate from Thermo Fisher Scientific in a final volume of 25 μL. Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 2%. The PI3Kδ assay was carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. Reactions were initiated by the addition of ATP, the final reaction mixture consisted of 20 μM PIP2, 2 μM ATP, 0.5 μCi [γ-33P] ATP, 3.4 nM PI3Kδ. Reactions were incubated for 120 min and terminated by the addition of 40 μL SPA beads suspended in quench buffer: 163 mM potassium phosphate pH 7.8, 20% glycerol, 25 mM EDTA. The final concentration of SPA beads is 1.0 mg/mL. After the plate sealing, plates were shaken overnight at room temperature and centrifuged at 1500 rpm for 10 min, the radioactivity of the product was determined by scintillation counting on Topcount (PerkinElmer).
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 437.53, ALogP 3, HBA 6, HBD 1, PSA 108.91, QED 0.66
Compound (SMILES): Cc1cc(-c2nccn2CC2CCCCO2)cn(C)c1=O
InChIKey: AXSCLEWBLWKOEJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.36, ALogP 2.13, HBA 5, HBD 0, PSA 49.05, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1ccco1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: PQIQRGKBBJHLMN-JLEZPDKXSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 572.64, ALogP 0.13, HBA 9, HBD 5, PSA 204.58, QED 0.2
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O
InChIKey: BLQCKGJDENITHK-FCNDXCBGSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 1344.57
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc(Cl)cc2)n1)c1nccs1
InChIKey: XLZBETHAHZYDME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 477.98, ALogP 4.33, HBA 9, HBD 2, PSA 91.99, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: AJGPWESAFONVCG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 504.63, ALogP 6.51, HBA 5, HBD 0, PSA 53.99, QED 0.28
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12
InChIKey: QAMZIERTQHLZOB-QFIPXVFZSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 505.02, ALogP 4.03, HBA 4, HBD 5, PSA 122.76, QED 0.1
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1C1CC1)c1cc(Cl)c(C#N)cc21
InChIKey: HIAPTXCWOHSASE-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.82, ALogP 3.67, HBA 6, HBD 0, PSA 76.5, QED 0.54
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccc2ccccc12
InChIKey: PIPJJMASEXRQCV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 553.59, ALogP 7.04, HBA 5, HBD 2, PSA 88.16, QED 0.24
Compound (SMILES): Cc1[nH]c2ncnc(C3=CCN(C(=O)Nc4ccccc4)CC3)c2c1C
InChIKey: KNEHYTCMZPYCOP-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 347.42, ALogP 3.9, HBA 3, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C(=O)Nc3ccccn3)cc2)CC1.[I-]
InChIKey: VLGZKFJJRFONEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 339.46, ALogP 3.01, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CN(C)c1cccc2c1/C(=C/c1ccc3[nH]cnc3c1)C(=O)N2
InChIKey: HZWVIYCPULJCCU-WQLSENKSSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 304.35, ALogP 3.12, HBA 3, HBD 2, PSA 61.02, QED 0.72
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)CCCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: OEBYRDHGFUDTDM-LFIBNONCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 465.6, ALogP 3.83, HBA 5, HBD 4, PSA 112.22, QED 0.18
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](CF)C3)n2)c(F)c1F
InChIKey: RLYAIHDUTSGWSP-MOPGFXCFSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 602.61, ALogP 5.05, HBA 8, HBD 3, PSA 118.13, QED 0.17
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIKey: RFOWAAZLTHLZHO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of C-terminal biotinylated tetra-acetylated histone peptide H4 binding to His6-fused human p300 bromodomain (A1040 to G1161 residues) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 806.81, ALogP 3.21, HBA 13, HBD 5, PSA 222.54, QED 0.06
Compound (SMILES): Cn1cc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cn1
InChIKey: RYPVVSJPCJXRIM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 387.44, ALogP 2.87, HBA 6, HBD 0, PSA 64.66, QED 0.54
Compound (SMILES): CCCNC(=O)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: ALRLENDIHGVVDY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 409.49, ALogP 4.53, HBA 5, HBD 1, PSA 71.01, QED 0.52
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)[C@H](C)N)nc2-c2ccc3ncnn3c2)n1
InChIKey: FFOMDNNMRUFXQZ-LBPRGKRZSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in baculovirus infected Sf9 insect cells incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 376.42, ALogP 1.45, HBA 7, HBD 3, PSA 126.88, QED 0.48
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CCC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: XCHBQVKLJXQECP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 826.98, ALogP 9.5, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): Brc1cccc2c1OCCC2c1c[nH]cn1
InChIKey: CDYNCVBGLQHJIS-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at alpha2B-adrenoceptor (unknown origin) expressed in U2OS-EGFP-NFAT2-alpha2B-AR cells assessed as increase in intracellular calcium level measured after 15 mins incubation by Micro automated microscopy
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 279.14, ALogP 3.09, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): O=C(CNC(=O)Oc1ccccc1)Nc1ccc2oc(=O)ccc2c1
InChIKey: KIFVIFOEKKLVCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 338.32, ALogP 2.52, HBA 5, HBD 2, PSA 97.64, QED 0.71
Compound (SMILES): CS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JTHVOFMYRRNGPA-ACRUOGEOSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant das TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells assessed as inhibition constant using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: Ki = 0.172 nM (pChEMBL 9.760000228881836)
Descriptors: MW 644.78, ALogP 0.14, HBA 9, HBD 7, PSA 239.32, QED 0.05
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCC(F)(F)F)n(C)n3)n2)c1
InChIKey: ZRDDQLVMSUCMGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 404.4, ALogP 3.53, HBA 6, HBD 2, PSA 84.73, QED 0.68
Compound (SMILES): C=CC(=O)N(C)[C@H]1C[C@@](C)(Oc2nc(-c3cnn(C)c3)cn3nccc23)C1
InChIKey: WBFSPPPOPIJCLF-DHFPXDALSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 366.43, ALogP 2.07, HBA 7, HBD 0, PSA 77.55, QED 0.65
Compound (SMILES): C[C@H]1CCCC[C@@H]1Oc1ccccc1CN(C)CCN.Cl.Cl
InChIKey: AFXZSVPBFBTCOZ-UQUANJBCSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 276.42, ALogP 3.03, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): Cc1ncsc1-c1ccc2c(c1)CCCC[C@@H]2NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C
InChIKey: IAVGSVXQQSNQFO-PWKYGKGFSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 576.77, ALogP 4.72, HBA 8, HBD 2, PSA 113.24, QED 0.41
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccccc1O
InChIKey: BGEZQVUFQPULDF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 3.32, HBA 6, HBD 2, PSA 97.11, QED 0.5
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)OC[C@H]2CCN(Cc3ccccc3)C2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: LVRXKANVLQJEAI-LOQVRBQGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 810.95, ALogP 5.56, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): COCCCNC(=O)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: OGDZDXFTNNLXFS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 163.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 439.52, ALogP 4.15, HBA 6, HBD 1, PSA 80.24, QED 0.44
Compound (SMILES): Cl.O=C(CN1CCC(Cc2ccccc2)CC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: TXPMRVWFZSOOAD-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 559.8, ALogP 6.74, HBA 3, HBD 1, PSA 35.58, QED 0.23
Compound (SMILES): CC(=O)NC1(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)CCCCC1
InChIKey: KLYYKXRPVNMPLF-SDHSZQHLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 520.63, ALogP 1.67, HBA 5, HBD 4, PSA 141.83, QED 0.42
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OCC(CO)O5)cc(C)cc2n1
InChIKey: RGOVBPJECYJDGW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 429.89, ALogP 4.01, HBA 8, HBD 1, PSA 86.59, QED 0.53
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCN4CCCC4)cc3)nc3ccccc3c2[nH]1
InChIKey: GUDGGITZDRSYCG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 577.86, ALogP 10.11, HBA 4, HBD 2, PSA 56.84, QED 0.1
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1F
InChIKey: XHPAGWKHUVDSPE-WRRDZZDISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as luminescent signal by MAO-Glo-assay
Measurement: IC50 = 242.97 nM (pChEMBL 6.610000133514404)
Descriptors: MW 366.38, ALogP 3.07, HBA 5, HBD 2, PSA 71.42, QED 0.57
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)(C)c1ccccc1
InChIKey: ZFKGTJQRWHWCIV-OVHUPFAXSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 570.69, ALogP 2.31, HBA 5, HBD 4, PSA 141.83, QED 0.3
Compound (SMILES): N[C@H]1C[C@@H](OC(=O)[C@@H]2[C@H]3C[C@H]4c5[nH]c6ccccc6c5CCN4C[C@@H]3CC[C@@H]2O)C1
InChIKey: YLDUEWVEKPTTKB-VGXMWFALSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 2.51, HBA 5, HBD 3, PSA 91.58, QED 0.66
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2ccccc2N)cn1
InChIKey: AWOJPBWFDKHWTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 613.61, ALogP 6.21, HBA 10, HBD 2, PSA 143.09, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](C(N)=O)NC(=O)CNC1=O
InChIKey: CEIJDPYZTUFAEU-VQVBVQPQSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 2151.57
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN(C)C(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: YWSCBZOEAYIHQX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 623.89, ALogP 10.49, HBA 5, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3nc(COC4CCOCC4)no3)c2)C2(C)CN(C)C2)cc1
InChIKey: PQKBOAKZIPXIKZ-LJAQVGFWSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 491.63, ALogP 4.74, HBA 7, HBD 1, PSA 80.85, QED 0.49
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCC(C)(O)CC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: IFUMMYWJZYKBNF-CWTKEZLWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 918.13, ALogP 9.21, HBA 12, HBD 4, PSA 192.26, QED 0.07
Compound (SMILES): CN(c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1)C1CCOC2(CCC2)C1
InChIKey: MTUHVPKLXLSJGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 394.48, ALogP 2.62, HBA 9, HBD 2, PSA 107.01, QED 0.7
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: KAXNQCVUSDXZQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 417.45, ALogP 3.43, HBA 9, HBD 2, PSA 121.57, QED 0.51
Compound (SMILES): O=C(NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: BDDVZGKIEPUAGZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.41, ALogP 3.98, HBA 5, HBD 2, PSA 97.75, QED 0.5
Compound (SMILES): Cc1ccc(C)c(-c2c[nH]c3ccc(C(=O)N[C@H]4COc5ccccc5N(C)C4=O)cc23)c1
InChIKey: MXCKHFLQGCBZEW-QHCPKHFHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.52, ALogP 4.61, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)c(C)c1
InChIKey: DUKBPADNSBPYRV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.59, ALogP 5.43, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cn1nc(CCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CC(=O)N4)c2ccc(F)cc21
InChIKey: CGPFNYLBRVDMQF-RXVVDRJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by competition binding based scintillation counter analysis
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.5, ALogP 3.28, HBA 5, HBD 1, PSA 53.4, QED 0.71
Compound (SMILES): CN(Cc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(C(=O)O)c1ccccc1
InChIKey: GVEFUTMDQNWXTF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 398.46, ALogP 5.27, HBA 4, HBD 1, PSA 66.57, QED 0.46
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)CC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: USKCYQMJJXHSPP-UUWRZZSWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT/human PD-L1 expressed in CHO-K1 cells co-expressing aAPC preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by automated microplate spectrophotometer analysis
Measurement: EC50 = 158.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 751.66, ALogP 6.12, HBA 11, HBD 4, PSA 159.64, QED 0.08
Compound (SMILES): COc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1OC
InChIKey: LRFYZDLVWNMVTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.25, ALogP 5.23, HBA 5, HBD 1, PSA 73.59, QED 0.63
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cc(N3CCOCC3)ccn2)n1)c1nccs1
InChIKey: VFHYKCCPXXAPKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 341.28 nM (pChEMBL 6.46999979019165)
Descriptors: MW 529.63, ALogP 2.91, HBA 12, HBD 2, PSA 117.35, QED 0.37
Compound (SMILES): Clc1cccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)c1
InChIKey: XYSYZLCAYWRFHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: BSQXOIRSDOEJKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 423.3, ALogP 6.88, HBA 3, HBD 1, PSA 55.13, QED 0.39
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: BIUDFTNJMGSWCJ-VMMLISQSSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 574.11, ALogP 4.53, HBA 8, HBD 2, PSA 114.16, QED 0.24
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(c2ccccc2)CC1
InChIKey: BJXALDLSUSGAMF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Binding affinity to equine BChE in phosphate buffer at pH 8 assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 458.65, ALogP 5.09, HBA 4, HBD 1, PSA 40.51, QED 0.45
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(-c4cnnn4CCOCCOCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)oc12
InChIKey: YSJLYFKBQPLLIP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 6327 nM (pChEMBL 5.199999809265137)
Descriptors: MW 817.81, ALogP 4.41, HBA 15, HBD 1, PSA 199.85, QED 0.08
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccccc1Cl
InChIKey: WAZZXYZCYJVTAO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.87, ALogP 4.26, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3nc(C)c(F)cc32)C(=O)O)c1F
InChIKey: IXUCUXUTDUIASK-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 mediated cellular adhesion expressed in CHO-B2 cell incubated for 24 hrs in presence of Ca2+ and Mg2+ by real-time cell analysis
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 481.84, ALogP 1.27, HBA 6, HBD 4, PSA 146.18, QED 0.4
Compound (SMILES): COc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: FMXCDFVBSWABHQ-JTQLQIEISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta3 using TMB as substrate incubated for 2 hrs in presence of vitronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccccc4[N+](=O)[O-])CC3)c2cc1OC
InChIKey: MDUJWLKSDCTDOJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 2.88, HBA 8, HBD 0, PSA 93.86, QED 0.48
Compound (SMILES): CNCCNC(=O)c1cc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn1C
InChIKey: AUTVJIYXOFOONY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 379.47, ALogP 2.19, HBA 7, HBD 3, PSA 96.76, QED 0.54
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: JMDCIHWKVKPVSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 373.38, ALogP 2.45, HBA 10, HBD 2, PSA 140.45, QED 0.55
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-n5ccnc5)c4)CC3)cc2)cc1OC
InChIKey: ZPFLSSWYPDZJQP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 683.77, ALogP 6.88, HBA 9, HBD 2, PSA 127.93, QED 0.16
Compound (SMILES): Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@@H]6CC[C@H]5C[C@H](N)C6)cnc34)ccc2n1
InChIKey: XRNTZAQBJAFMBB-XYYAHUGASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Biochemical Assay: SHP2 activity was monitored by measuring the conversion of the surrogate substrate 6,8-difluoromethylumbelliferyl phosphate (DiFMUP) to the fluorescent product, 6,8-difluoromethylumbelliferone (DiFMU).SHP2 was pre-incubated with test compounds and the activating peptide pIRS1 (H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide) for 30 min, prior to addition of the 6,8-difluoromethylumbelliferyl phosphate (DiFMUP), (Thermo Fisher D6567). Final assay concentrations were 10 μM SHP2, 0.25 μM pIRS1 peptide, 50 μM DiFMUP, 25 mM Bis-Tris propane, pH 7.0, 150 mM NaCl, 0.05% (v/v) Tween-20, 0.5 mM TCEP and 5% (v/v) DMSO. Rates of reaction were then measured over 30 min by monitoring fluorescence on a BMG Pherastar reader at excitation 360 nm/emission 450 nm. IC50 values were calculated from the normalized dose-response plots using four parameter logistic curve fit.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 407.91, ALogP 3.62, HBA 6, HBD 2, PSA 88.65, QED 0.53
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: VHMMDDJEZYLBOK-KWAKIAEVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 56.97 nM (pChEMBL 7.239999771118164)
Descriptors: MW 550.62, ALogP 5.07, HBA 8, HBD 3, PSA 129.57, QED 0.25
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12
InChIKey: NOHQEAFAESMMDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.54, ALogP 7.09, HBA 5, HBD 3, PSA 97.34, QED 0.24
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-n5ccnc5)c4)CC3)cc2)cc1OC
InChIKey: APTZLTWKWZOWIT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 684.75, ALogP 5.82, HBA 10, HBD 2, PSA 131.17, QED 0.18
Compound (SMILES): C=C[C@@](C)(O)CC[C@H]1C(=C)C[C@H](OC(=O)NC)[C@H]2C(C)(C)CCC[C@]12C
InChIKey: VDWLBNKHHJKPOQ-LDAQOBCYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Antagonist activity at TRPC3 (unknown origin) assessed as inhibition of channel activity
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.54, ALogP 4.84, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncn3)c(-c3cccc(/C=C/c4ncc(C5CC5)o4)c3)n2)C1
InChIKey: IKDLHXFCJPKHJQ-OUZREKFBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 478.56, ALogP 5, HBA 7, HBD 0, PSA 89.94, QED 0.35