lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: KCDPGHGVBKHDSF-MMAVNDQVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from recombinant human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 472.63, ALogP 4.06, HBA 4, HBD 1, PSA 53.01, QED 0.71
Compound (SMILES): Nc1nc(C(=O)NCCCO)cn2c1nc1ccccc12
InChIKey: URHVWVKNDKNOHD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 285.31, ALogP 0.58, HBA 6, HBD 3, PSA 105.54, QED 0.61
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: DLWPVCHHZUCPCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.1, ALogP 5.08, HBA 10, HBD 1, PSA 107.81, QED 0.35
Compound (SMILES): CC(C)(Cc1ccccc1)NC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1.Cl
InChIKey: WFXFNPVEUAQUDZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.85, ALogP 4.59, HBA 3, HBD 3, PSA 58.28, QED 0.64
Compound (SMILES): COc1cccc(CC(=O)N(C)c2cccc3c2CC(NS(=O)(=O)c2cc(-c4cccc(C(=O)N(C)C)c4)ccc2OC)CC3)c1
InChIKey: SRWURRXGCPDCNE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.79, ALogP 5.11, HBA 6, HBD 1, PSA 105.25, QED 0.26
Compound (SMILES): Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C
InChIKey: NHFMMPLQVIZDPX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin)
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 298.37, ALogP 2.62, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2
InChIKey: JKFCCPIPXITTGB-FQEVSTJZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in ERK phosphorylation incubated for 2 to 4 hrs by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 585.08, ALogP 6.28, HBA 8, HBD 1, PSA 79.54, QED 0.25
Compound (SMILES): Cc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(C)c1.Cl
InChIKey: NAUNESXVOQEWDK-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 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 294.37, ALogP 4.16, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): Nc1nc2ccc(Br)cc2c2nc(-c3ccco3)nn12
InChIKey: CNPLAHBKWSNADG-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 330.14, ALogP 2.88, HBA 6, HBD 1, PSA 82.24, QED 0.58
Compound (SMILES): CCCN(CCC)Cc1ccccc1NC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIKey: MKCZBZBWURZDEM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 435.59, ALogP 5.87, HBA 4, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c(C2CCCC2)c(OC)c1
InChIKey: RCQGHNYFHVMUGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 166.82 nM (pChEMBL 6.78000020980835)
Descriptors: MW 334.58
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=N/NC(=O)c1cc2cc(Br)ccc2o1
InChIKey: RHVNQWVMAKTTAG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin)
Measurement: IC50 = 32.09 nM (pChEMBL 7.489999771118164)
Descriptors: MW 463.09, ALogP 4.04, HBA 4, HBD 2, PSA 83.7, QED 0.56
Compound (SMILES): C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC
InChIKey: JOEMRUQGSUPFDK-DLBZAZTESA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 547.44, ALogP 4.28, HBA 8, HBD 2, PSA 103.71, QED 0.41
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCN4CCN(c5ccccc5F)CC4)cc1c23
InChIKey: DQSBXBXSCSARIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 467.54, ALogP 5.18, HBA 5, HBD 0, PSA 45.67, QED 0.32
Compound (SMILES): Cc1c(COc2ccc(CNCCCCCC(=O)NO)c(F)c2)cccc1-c1ccccc1
InChIKey: RSRIYMGPCMRJBW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.55, ALogP 5.54, HBA 4, HBD 3, PSA 70.59, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2/N(C)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(N)=O
InChIKey: YOFLBEBRWWROJJ-KHHYXOCJSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 2188 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1462.8
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: UXMWWMADOKFIIP-WGOQTCKBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 503.59, ALogP 3.52, HBA 10, HBD 4, PSA 150.52, QED 0.2
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)N(C)CCCOc3cccc(OC)c3)cn2)cc1
InChIKey: ZCCKPXAWGIUKEJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 449.51, ALogP 3.46, HBA 7, HBD 0, PSA 90.85, QED 0.33
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1C2c1ccccc1
InChIKey: AEUWAHNOVHPROW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 204.93 nM (pChEMBL 6.690000057220459)
Descriptors: MW 372.42, ALogP 3.37, HBA 5, HBD 0, PSA 61.07, QED 0.66
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@H](O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: NBADQPVOAILYHQ-YSSFQJQWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 488.59, ALogP 3.07, HBA 7, HBD 3, PSA 125.85, QED 0.51
Compound (SMILES): Cn1nc(NC(=O)c2ccccc2)c2cc(Nc3ccccc3)ncc21
InChIKey: YLOYXGAZLBJFMU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as dissociation constant by by Schild analysis
Measurement: Kd = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 343.39, ALogP 3.96, HBA 5, HBD 2, PSA 71.84, QED 0.59
Compound (SMILES): O=C1Nc2ccc(C(=O)N3CCCCC3)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: VLFXWVIYYVBKIA-CULIEIDSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-met (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 3.28, HBA 5, HBD 3, PSA 94.03, QED 0.4
Compound (SMILES): CCNC(=O)c1ccc(-c2cc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)ccc2F)cn1
InChIKey: CFZAXHDAKRRCDZ-DFHRPNOPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 > 37 nM (pChEMBL 7.432000160217285)
Descriptors: MW 494.61, ALogP 3.51, HBA 5, HBD 2, PSA 85.77, QED 0.64
Compound (SMILES): CC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)NCCCN(C)C)n(C)c12
InChIKey: CLIORPUQKOJRDE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.51, ALogP 3.32, HBA 7, HBD 2, PSA 84.31, QED 0.51
Compound (SMILES): CCCCNC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1.Cl
InChIKey: KTCRLVHJKBZEGL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.75, ALogP 3.36, HBA 3, HBD 3, PSA 58.28, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1CCC2(CCOCC2)C1
InChIKey: JNCBNHZSVJSRHY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 693.63, ALogP 7.21, HBA 9, HBD 1, PSA 104.15, QED 0.18
Compound (SMILES): N[C@H]1C[C@@H]1c1cc(F)c(Br)cc1F
InChIKey: SGUWSJVKVPNXAI-ANLVUFKYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 248.07, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): Nc1ccc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: OPIMPFVNTDPVQW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 240.22, ALogP 2.27, HBA 5, HBD 1, PSA 94.94, QED 0.4
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: OWABLTCENMSAGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 360.35, ALogP 0.92, HBA 6, HBD 1, PSA 123.84, QED 0.64
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc2cccnc2n(CCCCF)c1=O
InChIKey: LCSATRIVFBVSGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN55212-2 from human CB2 receptor transfected in CHO cells membrane incubated for 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 3.22, HBA 4, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c5ccccc5c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: MNCXEEAEYSCLPA-RSFKBIFASA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 618.98, ALogP 4.19, HBA 10, HBD 3, PSA 131.34, QED 0.25
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(-c5ccsc5)cn4)nc3Nc3cccc(C(F)(F)F)c3)cc2)CC1
InChIKey: RJKKBSVUDSLXMC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 601.7, ALogP 7.52, HBA 8, HBD 2, PSA 69.21, QED 0.19
Compound (SMILES): O=C(O)c1ccccc1/C=C/c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIKey: YZSBXDRTJNDPDR-FNORWQNLSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity to GluK2 receptor (unknown origin)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.29, ALogP 2.08, HBA 3, HBD 3, PSA 103.02, QED 0.51
Compound (SMILES): CC#CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1CCN(CC)CC1
InChIKey: ACWGNRNWQINJNM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 678.62, ALogP 6.19, HBA 9, HBD 1, PSA 98.16, QED 0.21
Compound (SMILES): CNCc1ccc(Cl)cc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: MPRADQCCKFPXEP-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO in human HL-60 cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 334.83, ALogP 2.81, HBA 4, HBD 3, PSA 65.61, QED 0.64
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LTBLKAZGCWAXOX-AGOPTVSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from DOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 0.95, HBA 4, HBD 3, PSA 107.61, QED 0.63
Compound (SMILES): NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3CF)nc1-2)C1CC1
InChIKey: QTTBCYFVRARNAY-DYVFJYSZSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for determining the biochemical potency of small molecule PI3K inhibitors. The PI3K lipid kinase reaction is performed in the presence of PIP2:3PS lipid substrate (Promega #V1792) and ATP. Following the termination if the kinase reaction, turnover of ATP to ADP by the phosphorylation of the lipid substrate is detected using the Promega ADP-Glo (Promega #V1792) assay. ReactionFinal Kinase ATP PIP2:3PS TimeKinase Source Concentration (uM) (uM) (min.)PI3K alpha Millipore 0.2 nM 40 50 120#14-602-K PI3K beta Promega 0.6 nM 40 50 120#V1751 PI3K delta Millipore 0.25 nM  40 50 120#14-604-K PI3K gamma Millipore 0.4 nM 25 50 120#14-558-KAfter 120 minutes of reaction time, the kinase reaction is terminated. Any ATP remaining after the reaction is depleted, leaving only ADP. Then the Kinase Detection Reagent is added to convert ADP to ATP, which is used in a coupled luciferin/luciferase reaction. The luminescent output is measured and is correlated with kinase activity.
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 415.43, ALogP 1.91, HBA 7, HBD 2, PSA 111.71, QED 0.75
Compound (SMILES): CCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(-c4ccccc4)cc3)cc12
InChIKey: KMJARBDPKVNCTM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 458.47, ALogP 4.61, HBA 6, HBD 3, PSA 117.98, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)cc1
InChIKey: AMDWMDLEIXAHBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human COV318 cells incubated for overnight in presence of phospho-Rb by HTRF assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 399.48, ALogP 2.19, HBA 6, HBD 2, PSA 118.28, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2ccncc2F)CCN1C(=O)N[C@H](C)c1cccc2nccn12
InChIKey: BFUPOVKMYASDGY-HUUCEWRRSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 382.44, ALogP 2.85, HBA 5, HBD 1, PSA 65.77, QED 0.76
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3ccc(C)n3)[C@H](C)C2)cn1
InChIKey: FNWYUHTYYMOKEC-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 495.53, ALogP 3.26, HBA 9, HBD 0, PSA 89.27, QED 0.52
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(CN2CCC(CO)CC2)cc1
InChIKey: WQBKWYZZOSUFDL-OEAKJJBVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 381.48, ALogP 2.66, HBA 5, HBD 2, PSA 74.16, QED 0.57
Compound (SMILES): CCN(CC)CCCNc1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: UBPRBNRVPWGYDA-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 506.7, ALogP 4.87, HBA 8, HBD 2, PSA 74.78, QED 0.32
Compound (SMILES): O=C(CNC(=O)c1ccc(C(=O)O)cc1)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ROEMMYGTMWEFSC-LMQVKLHQSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1182.43
Compound (SMILES): Cl.O=C(CO/N=C1C(=C2/C(=O)Nc3ccc(Cl)cc32)/Nc2ccccc2/1)NC1CCNCC1
InChIKey: XSOSAFZBAHWXFX-MJDDTXSZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 451.91, ALogP 2.72, HBA 6, HBD 4, PSA 103.85, QED 0.42
Compound (SMILES): Cl.NC/C(=C\F)[C@@H]1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-XBYABQMDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSC(N)=O)cc1
InChIKey: AEDGZRSPXUHWAW-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 252.29, ALogP 1.64, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): OC[C@]1(c2ccc(O)cc2)NC[C@H](O)[C@H]1O
InChIKey: OWBLWUSUABOFPL-HBNTYKKESA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 225.24, ALogP -1.1, HBA 5, HBD 5, PSA 92.95, QED 0.44
Compound (SMILES): COc1cc(OC)cc(N(CCCCC(=O)NO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: NZADVEIGDKAMHR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 476.54, ALogP 3.86, HBA 9, HBD 2, PSA 114.63, QED 0.2
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(Cc4ccccc4)cc3)c2c1
InChIKey: VMQBXWLBBVDQKO-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 329.36, ALogP 4.78, HBA 3, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): C[C@@]12O[C@@](C)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@@H]12
InChIKey: DPNKJFYQVAIRFI-BBAXIROVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human MDA-MB-453 cells measured by SEAP reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.22, ALogP 1.58, HBA 5, HBD 1, PSA 90.63, QED 0.53
Compound (SMILES): COc1cnc(-c2ccc(F)c([C@]3(C)CC[C@@](C)(S(C)(=O)=O)C(N)=N3)c2)cn1
InChIKey: IKJOCGWQQJYDSM-RBUKOAKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.48, ALogP 2.46, HBA 7, HBD 1, PSA 107.53, QED 0.84
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3cccc(Br)c3nc21
InChIKey: OQVALLCHUNTQGJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 426.27, ALogP 3.34, HBA 6, HBD 3, PSA 120.05, QED 0.45
Compound (SMILES): CCCc1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: PATXGIDJFPHMTR-FNZWTVRRSA-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 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 446.6, ALogP 5.07, HBA 5, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): CC(C)[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)(F)F)nc1-2)C(N)=O
InChIKey: IPOBYMPJYDLLHC-HOCLYGCPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant in human HCC1954 cells assessed as reduction in PRAS40 phosphorylation after 24 hrs by electrochemiluminescent assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.42, ALogP 2.75, HBA 7, HBD 2, PSA 111.71, QED 0.72
Compound (SMILES): Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(F)cc1
InChIKey: QRSMRDQGARXWNY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Binding affinity to human USP7 (208 to 560 residues) by SPR method
Measurement: Kd = 541.2 nM (pChEMBL 6.269999980926514)
Descriptors: MW 548.02, ALogP 4.88, HBA 8, HBD 1, PSA 89.32, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: ONPUQJGXIGFCMO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Displacement of [3H]-dexamethasone from rat glucocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 262.33, ALogP 2.8, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-VZNYXHRGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from KOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): CN1CCC(Cc2ccc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIKey: BSXWVGKWFWOEKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 phosphorylation in human HeLa cells incubated for 1 hr by Western blot densitometry analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 489.38, ALogP 5.22, HBA 4, HBD 2, PSA 78.09, QED 0.37
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: CTQUTJOTERTLRK-BOHWMMLXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 676.41, ALogP -1.36, HBA 19, HBD 6, PSA 309.42, QED 0.13
Compound (SMILES): Cc1cc(CN2CCC(N)CC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: YELBNEVEPNGEGQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.6, ALogP 5.32, HBA 5, HBD 1, PSA 70.87, QED 0.46
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@@H]4CCOc5cc(C#N)ccc54)cc23)ccn1
InChIKey: AFCXAERUVDFGQF-HXUWFJFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 381.44, ALogP 4.74, HBA 5, HBD 2, PSA 86.62, QED 0.54
Compound (SMILES): O=C(O)COc1ccc(OCc2cccc(-c3ccc4cc(OCC5CC5)ccc4c3)c2)cc1F
InChIKey: NIFBZWXTONJMSG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells incubated for 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 472.51, ALogP 6.48, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): CCCCCCNNC(=O)c1cnc(NCc2ccc(CNC(C)=O)cc2)nc1
InChIKey: GUWUSYPBTCEGGZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.51, ALogP 2.54, HBA 6, HBD 4, PSA 108.04, QED 0.32
Compound (SMILES): CN1CC(NC(=O)CO/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)C1.Cl
InChIKey: FYGUCKIEDYTJAL-UFJWZKLXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 403.44, ALogP 1.63, HBA 6, HBD 3, PSA 95.06, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C5CCCC5)CC4)ccn3c2CN2CCCC2)c(O)c1
InChIKey: JDXYNXZYMLETKP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 24890 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.64, ALogP 4.38, HBA 7, HBD 1, PSA 56.48, QED 0.57
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MRCMNWQMINJPCR-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 ( Ile34 to Cys660 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.82, ALogP 3.72, HBA 3, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): NC(=O)c1ccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: JTKAVNDDWAVVLR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 357.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 532.55, ALogP 6.87, HBA 7, HBD 3, PSA 105.82, QED 0.21
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(CN3C[C@@H](F)C[C@]34CCN(C3CCCCC3)C4=O)cc2)cn1
InChIKey: PQUROINPGBJKQH-CUNXSJBXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 464.59, ALogP 3.96, HBA 4, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: VLWJPCFAVATLSZ-RERZGLEZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 930.08, ALogP 5.73, HBA 15, HBD 3, PSA 223.18, QED 0.09
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(C(C)(C)C)cc4)nn3)cc2)C1
InChIKey: LMISKDLMYADPKN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 404.51, ALogP 3.84, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): COc1cccc(-c2cncc(C3=NO[C@]4(C(=O)Nc5ccc6[nH]ncc6c5)[C@H]5CC[C@H](C5)[C@H]34)c2)c1
InChIKey: XYLZVQAWPHNFIN-VVAOOJQESA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 479.54, ALogP 4.79, HBA 6, HBD 2, PSA 101.49, QED 0.43
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
InChIKey: UPLJFUHLGRAYID-MXPJCAPISA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1026.2
Compound (SMILES): O=C1c2cc(Br)c(Cl)cc2C[C@H]2c3ccccc3CCN12
InChIKey: KMFMHNWLVDMGHT-INIZCTEOSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Activation of AhR in mouse NIH3T3 cells assessed as induction of XRE-dependent reporter activity incubated for 4 hrs by Renilla/Firefly based dual-luciferase reporter assay
Measurement: EC50 = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 362.65, ALogP 4.4, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)COc2cc(Cl)ccc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: WFCUVBRAMKWHQS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 418.3, ALogP 2.88, HBA 6, HBD 1, PSA 90.29, QED 0.81
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nc3ccccc3[nH]2)c(F)c1
InChIKey: JCQVMEZJUYKXQS-QFYYESIMSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.35, ALogP 2.54, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: HFDYFIJWKPLZKI-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin)
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 562.67, ALogP 5.6, HBA 7, HBD 0, PSA 74.03, QED 0.27
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)nc4)c3n2)[C@@H](C)C1
InChIKey: SCHRCCHASZMVAB-IYBDPMFKSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (100 uM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 100 uM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 465.56, ALogP 1.83, HBA 9, HBD 1, PSA 106.61, QED 0.62
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(C3CC3)c2)n1
InChIKey: SEZWYUFAFIPNFZ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.42, ALogP 2.96, HBA 5, HBD 2, PSA 92.67, QED 0.73
Compound (SMILES): CCCCc1ccc(OC(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])c5ccccc45)C(=O)N32)cc1
InChIKey: RBCJWHRIRXQFTH-RIEVBORMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human MDA-MB-453 cells measured by SEAP reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 514.54, ALogP 4.88, HBA 6, HBD 0, PSA 113.3, QED 0.26
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(CN5CCC(N6CCN(C)CC6)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: JCHUZEULHHBDND-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 543.72, ALogP 3.97, HBA 7, HBD 2, PSA 85.54, QED 0.33
Compound (SMILES): C=CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC
InChIKey: CGEKRZYOLHWYJC-STQMWFEESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 6.07 nM (pChEMBL 8.220000267028809)
Descriptors: MW 532.36, ALogP 4.8, HBA 7, HBD 1, PSA 96.89, QED 0.37
Compound (SMILES): Cc1n[nH]c2cc(CCc3c[nH]c(=O)c(=O)[nH]3)ccc12
InChIKey: YOLWTQQFAGTARY-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 270.29, ALogP 1.03, HBA 3, HBD 3, PSA 94.4, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZRBTYTIOTKXEIR-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 336.8, ALogP 2.8, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): N#Cc1ccc2c(c1)OC[C@@H](c1c[nH]c(=O)c(=O)[nH]1)S2
InChIKey: GRRZGHVZXKQFHU-NSHDSACASA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 287.3, ALogP 1.16, HBA 5, HBD 2, PSA 98.74, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(-c2nccc(C(=O)O)n2)cc1C#N
InChIKey: OSGIGZDSYXISOW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Mixed-type inhibition of xanthine oxidase (unknown origin) assessed as inhibitory constant of enzyme-substrate complex using xanthine as substrate at varying concentrations preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 283.29, ALogP 2.5, HBA 5, HBD 1, PSA 96.1, QED 0.93
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)N(C)CCCOc3c(F)c(F)c(F)c(F)c3F)cn2)cc1
InChIKey: MEQXHKNKEORMGO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 509.43, ALogP 4.15, HBA 6, HBD 0, PSA 81.62, QED 0.13
Compound (SMILES): CC[N+](CC)(CCOc1ccc(/C=C/c2ccccc2)cc1)Cc1ccccc1.[Br-]
InChIKey: FAYONKYSJFJACM-GEEYTBSJSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.56, ALogP 6.29, HBA 1, HBD 0, PSA 9.23, QED 0.29
Compound (SMILES): NC(=O)[C@@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(F)c(F)c2)C1
InChIKey: RSFVAAYKNUXYBQ-GKOGFXNCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.37, ALogP 2.73, HBA 4, HBD 1, PSA 72.63, QED 0.84
Compound (SMILES): CCc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C)n1
InChIKey: MSTNVPCHDVLSIT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 361.53, ALogP 5.69, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): CCC(=O)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: QOHQCOIBQCEEGL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 271.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 350.51, ALogP 4.13, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C1CC(c2ccccc2)=NN1c1ccccn1
InChIKey: WOMZEWNZGULGJE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction in CHO-K1 cells transfected with PD-1-YFP/SHP-2-CFP and measured by FRET assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 237.26, ALogP 2.22, HBA 3, HBD 0, PSA 45.56, QED 0.8
Compound (SMILES): Oc1ccc(C2CCC3(CC2)CC(O)C3)cc1
InChIKey: UOGJPRBLNZEFEU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of coactivator binding to human ERbeta ligand binding domain by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 232.32, ALogP 3.19, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): N#Cc1ccc(Oc2ccc3[nH]nc(-c4ccncc4)c3c2)c([N+](=O)[O-])c1
InChIKey: WHEUVDKDHIRXRP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 357.33, ALogP 4.2, HBA 6, HBD 1, PSA 117.73, QED 0.43
Compound (SMILES): O[C@H]1CCCC[C@@H]1N1CCN(CCc2ccc(Br)cc2)CC1
InChIKey: AJALCZAMMRJQJB-ROUUACIJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membrane incubated for 90 mins in presence of by liquid scintillation counter analysis (+)-pentazocine by liquid scintillation counter analysis
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 367.33, ALogP 2.91, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@@](C)(O)CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIKey: CCGUJYVWXLUTIA-ADHMFCJJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 609.63, ALogP 2.68, HBA 9, HBD 4, PSA 172.02, QED 0.33
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(F)c2)n1
InChIKey: HZQSHAHQTLLZFD-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.35, ALogP 2.22, HBA 5, HBD 2, PSA 92.67, QED 0.76