lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(C2CCNCCc3cccc(c3)-c3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: YWRGWLPPHNREOZ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: MPO Peroxidation Assay (Amplex Red Assay): MPO peroxidation activity was measured in 100 mM KPi (pH 7.4) by utilizing the non-fluorescent reagent Amplex Red (Invitrogen Cat. #A12222) which can be oxidized to the highly fluorescent resorufin. Amplex Red is oxidized by the peroxidase action of MPO to resorufin. Reactions were carried out in 50 μL total volume by adding a 25 μL mixture of 200 pM myeloperoxidase and 40 nM H2O2 (Sigma #349887) to 100 nL inhibitor in 100% DMSO in a 384 well Perkin Elmer Optiplate. Enzyme and compound were preincubated for ten minutes at room temperature.After the ten minute preincubation, 25 μL of an Amplex Red mixture containing 200 μM Amplex Red and 10 mM H2O2 was added to the plate. Kinetic determinations were carried out immediately on a Perkin Elmer Envision (15 minute kinetic read, Ex: 535 nm, Em: 590 nm).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 450.55, ALogP 3.51, HBA 7, HBD 3, PSA 110.33, QED 0.36
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(S(=O)(=O)C4CCOCC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: BZUTZGPXMWEYRV-BVSLBCMMSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 533.74, ALogP 4.2, HBA 8, HBD 2, PSA 109.58, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(OC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: IHBBNGMPEIMZHM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 596.71, ALogP 5.35, HBA 8, HBD 2, PSA 137.4, QED 0.25
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCC3CCCC3)cccc21
InChIKey: ZILBYNKRTASLQG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 268.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 398.53, ALogP 4.04, HBA 5, HBD 1, PSA 60.33, QED 0.58
Compound (SMILES): CCN(Cc1ccc(C(C)C)cc1)C(=O)C1CCCN(c2cccc(OC(C)(C)C(=O)O)c2)C1
InChIKey: QLDVKIXZRZIEDT-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 466.62, ALogP 5.32, HBA 4, HBD 1, PSA 70.08, QED 0.54
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCNC(=O)c3cc4ccccc4[nH]3)CN2CC)c1O
InChIKey: KYCAHEZFDKQEQL-FCHUYYIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 571.12, ALogP 4.52, HBA 6, HBD 4, PSA 115.92, QED 0.22
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2C[C@H]3CNC[C@H]3C2)CN1)[C@H]1CCCc2cccnc21
InChIKey: LMZNSQMZQDCPCI-FFHOAYQKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating system addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 417.6, ALogP 2.76, HBA 5, HBD 2, PSA 43.43, QED 0.8
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: YFCSEWIAHIPYOK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 2833.33 nM (pChEMBL 5.550000190734863)
Descriptors: MW 618.75, ALogP 5.98, HBA 6, HBD 3, PSA 133.24, QED 0.2
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(C)c(=O)oc3c2)CCCC1
InChIKey: DUQFJYCFSVXGAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 314.43, ALogP 5.11, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: PUNAPFWMGAHRRV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 56.67 nM (pChEMBL 7.25)
Descriptors: MW 604.73, ALogP 5.67, HBA 6, HBD 3, PSA 133.24, QED 0.21
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5ccc(F)cc5)c4)ccnc3c2)cc1
InChIKey: OWWRMDBDEKIWBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 expressed in baculovirus expression system using 5-FAM-KRELVEPLTPSGEAPNQALLR-CONH2 substrate preincubated for 1 hr followed by ATP and substrate addition
Measurement: IC50 = 462.86 nM (pChEMBL 6.329999923706055)
Descriptors: MW 469.54, ALogP 6.25, HBA 5, HBD 1, PSA 71.95, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIKey: VCIXIONCIFLLFZ-IZLXSDGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 573.74, ALogP 4.61, HBA 7, HBD 2, PSA 109.32, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CCCCN1C(=O)c1cc2cc(O)c(O)cc2o1
InChIKey: VFDBZJHPOCOKKE-HNNXBMFYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 380.4, ALogP 3.48, HBA 5, HBD 3, PSA 103.01, QED 0.6
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3oc4ccccc4c3C)cc2)c1C
InChIKey: MDGYEMQZLXSUEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped- flow CO2 hydration assay
Measurement: Ki = 31300 nM (pChEMBL 4.5)
Descriptors: MW 440.48, ALogP 4.79, HBA 6, HBD 3, PSA 126.47, QED 0.41
Compound (SMILES): Cc1cc(/C=C2\Oc3cc(OCC4CC4)ccc3C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: HZTRXLXFWDPPJS-NHDPSOOVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 422.48, ALogP 4.95, HBA 5, HBD 1, PSA 82.06, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN(c2cc(N3CCC(C)CC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: KHUHNTDUHARQPW-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.45, ALogP 3.25, HBA 6, HBD 0, PSA 79.16, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1ccc(N)nc1
InChIKey: SNTVUSJJYIYECG-LJQANCHMSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.37, ALogP 3.59, HBA 4, HBD 3, PSA 88.24, QED 0.66
Compound (SMILES): CCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: IGQCCPXSHBTJOW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 491.95, ALogP 5.56, HBA 7, HBD 2, PSA 69.21, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2cc(OC)c(O)cc2OC)C2CC2)cc1
InChIKey: RONSOUVGSPQFBT-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 160.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 598.72, ALogP 3.29, HBA 8, HBD 3, PSA 134.63, QED 0.24
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: JFJCWTZPZZFWML-ADKRDUOOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 712.57, ALogP 9.57, HBA 5, HBD 1, PSA 88.96, QED 0.19
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C)s1
InChIKey: DIHQGMJAKVBZHN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 409.56, ALogP 3.8, HBA 8, HBD 3, PSA 78, QED 0.59
Compound (SMILES): CCOC(=O)/C(=N\Nc1cccc(C)c1)C(=O)C(F)(F)F
InChIKey: RXXUZBDXCWVDIB-ZDLGFXPLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 302.25, ALogP 2.46, HBA 5, HBD 1, PSA 67.76, QED 0.39
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@H](F)[C@@H]1O
InChIKey: SPZOHGTXTGPSCS-DQEVTTJGSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 490.52, ALogP 0.67, HBA 10, HBD 3, PSA 162.32, QED 0.37
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3ccc(F)c(N)c3)nc12
InChIKey: KGKOMCFVVGEADO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 40 mins by ADP-glo plus luminescence assay
Measurement: IC50 = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 629.72, ALogP 4.03, HBA 10, HBD 2, PSA 144.05, QED 0.27
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC
InChIKey: HPIBKLMNZIHAGI-QFIPXVFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of SF-tagged DPP4 (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 518.57, ALogP 1.9, HBA 7, HBD 2, PSA 126.93, QED 0.39
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(C(F)(F)F)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: NESJQOBHRORPAZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 655.19, ALogP 7.81, HBA 6, HBD 1, PSA 67.23, QED 0.22
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: CKIPXVNSJRXNTQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 340.5, ALogP 2.16, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(C#N)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: AOIUNCWUUVPCDA-UENFOFCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.46, ALogP 4.59, HBA 4, HBD 1, PSA 70.71, QED 0.66
Compound (SMILES): Cn1cc(-c2cc(C(N)=O)cc(Cc3ccccc3)n2)nn1
InChIKey: NHQUTFHEUWTKHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 293.33, ALogP 1.57, HBA 5, HBD 1, PSA 86.69, QED 0.79
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(N4CCOCC4)[nH]c(=O)c3)c1S2
InChIKey: DOHPSFSSPRDSCQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.51, ALogP 3.94, HBA 5, HBD 1, PSA 54.56, QED 0.56
Compound (SMILES): O=C(NCCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1
InChIKey: GZRZTVNBEPEBSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 2081 nM (pChEMBL 5.679999828338623)
Descriptors: MW 560.1, ALogP 5.37, HBA 5, HBD 3, PSA 103.43, QED 0.31
Compound (SMILES): CCCNc1nc(NCc2nccn2C)nc(N2CCCC2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: WZOIJPKAYSPERT-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS4 using synthetic peptide as substrate by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 527.7, ALogP 2.94, HBA 10, HBD 3, PSA 129.96, QED 0.31
Compound (SMILES): COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN([C@H]4CC[C@H](CC(=O)O)CC4)CC3)cc12
InChIKey: DIJOGBQYCAXFRN-RUCARUNLSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human A-431 cells assessed as reduction in RNA polymerase2 phosphorylation at C-terminal ser2 residue incubated for 4 hrs by In-cell Western analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.54, ALogP 5.64, HBA 4, HBD 2, PSA 78.45, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2nc(N)n3nc(C(O)c4c(F)cccc4F)nc3c2C#N)c1F
InChIKey: VLLMDXWWQMNKSI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human adenosine A2B receptor expressed in HEK293 cells assessed as reduction in NECA-stimulated cAMP accumulation preincubated for 30 mins followed by NECA stimulation for 60 mins by FRET assay
Measurement: EC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 421.34, ALogP 2.62, HBA 8, HBD 2, PSA 136.91, QED 0.52
Compound (SMILES): CCCCOC(C)(C)c1ccc(S(=O)(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc1
InChIKey: FIZYNUOQYNRWJS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.6, ALogP 4.48, HBA 8, HBD 0, PSA 92.54, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3cccc(F)c3)CC1)C2
InChIKey: BVXQHSRGCUOBMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to CM5 sensor chip immobilized recombinant human AChE assessed as dissociation constant at 298.15 K by surface plasmon resonance assay
Measurement: Kd = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.48, ALogP 4.59, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2ccccn2)CC1
InChIKey: NJMHKVAICPWFEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5CT from human 5-HT7R expressed in human HEK293 cells
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 414.53, ALogP 2.22, HBA 6, HBD 0, PSA 73.82, QED 0.65
Compound (SMILES): Cn1c(=O)c(-c2cc(Cl)ccc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIKey: SBTAGVYSJMZSQE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP reporter assessed as reduction in L18-MDP-induced NF-kappaB activation preincubated for 15 mins followed by L18-MDP stimulation and further incubated for 8 hrs by SEAP reporter gene assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 475.36, ALogP 4.45, HBA 7, HBD 1, PSA 93.95, QED 0.47
Compound (SMILES): Nc1cc(Cc2ccn(Cc3ccc4ccccc4c3)n2)c2nn[nH]c2n1
InChIKey: BENIAAOCTYOIOE-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of C-terminal hexaHis-tagged TPO (unknown origin) expressed in Trichoplusia ni insect cells using 3-iodo tyrosine as substrate preincubated for 10 mins followed by substrate and H2O2 addition and further incubated for 15 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.41, ALogP 2.92, HBA 6, HBD 2, PSA 98.3, QED 0.52
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: KGAMZBZTAXISDG-XZLRCCORSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by biofilm interference assay
Measurement: Kd = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 783.73, ALogP -3, HBA 11, HBD 9, PSA 324.4, QED 0.07
Compound (SMILES): CC(C)[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: OBLQJQOSNYVMTK-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full length His-tagged p110beta expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 445.91, ALogP 4.51, HBA 7, HBD 2, PSA 101.38, QED 0.41
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1)C(=O)C(F)(F)F
InChIKey: HIVZWGFKJDAQNI-MFOYZWKCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 288.23, ALogP 2.15, HBA 5, HBD 1, PSA 67.76, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(Br)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: XEGJZKJPNSCUIS-CFRMEGHHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4 fused PPARdelta LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 537.41, ALogP 6.5, HBA 5, HBD 1, PSA 82.06, QED 0.35
Compound (SMILES): CNC(=O)c1cc(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)ccc1F
InChIKey: IKIZTYNNLWGANX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 445.53, ALogP 5.06, HBA 5, HBD 2, PSA 84.86, QED 0.39
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(CN4CCNCC4)cc3)C2=S)cc1C(F)(F)F
InChIKey: VHOSAFVOARVEOA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR wild-type (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 500.55, ALogP 3.44, HBA 6, HBD 1, PSA 75.5, QED 0.64
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: PNMVYQRHGANWGX-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 657.86, ALogP 6.49, HBA 7, HBD 1, PSA 96.02, QED 0.2
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)ccc1O
InChIKey: YACCFPLNCIYYHG-HNCNVSSRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 567.71, ALogP 3.43, HBA 7, HBD 4, PSA 142.19, QED 0.18
Compound (SMILES): CC(c1ccccc1CN)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: GOKAVKVGYOGFJX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10092
Assay: Antagonist activity at human CGRP-2 (8 to 37 residues) expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 525.65, ALogP 4.1, HBA 5, HBD 3, PSA 117.42, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: FOABKOAQPOVZJV-HGUOCSJCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in HEK293 cells assessed as inhibition of glucogon-induced cAMP production
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 2973.28
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: SOKBAAUBHYFLBR-ATJXCDBQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 429.52, ALogP 2.62, HBA 6, HBD 2, PSA 118.69, QED 0.44
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)N[C@H](C)c1ccccc1
InChIKey: GUTIIYCXIXRNPB-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 376.56, ALogP 2.51, HBA 4, HBD 4, PSA 101.35, QED 0.27
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4cccc(-c5ccc(Cl)cc5)c4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: RVTIIBUWKODDML-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 514.02, ALogP 7, HBA 5, HBD 0, PSA 57.53, QED 0.29
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)Cc1cnc3sc-2nn13
InChIKey: DSJDDPDNQHNXLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 532.61, ALogP 3.5, HBA 9, HBD 2, PSA 127.58, QED 0.34
Compound (SMILES): CCOc1nc(C)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
InChIKey: RWIHAGIHMCWNEH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 463.46, ALogP 3.94, HBA 7, HBD 2, PSA 106.85, QED 0.57
Compound (SMILES): Cn1c(SCc2ccc(C(=O)NO)cc2)nnc1-c1ccncc1
InChIKey: ZNXUJLQAZYXZIX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 341.4, ALogP 2.29, HBA 7, HBD 2, PSA 92.93, QED 0.42
Compound (SMILES): COc1cc(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cc(C(=O)O)c1
InChIKey: CDDROSUXQHSGIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 444.52, ALogP 5.26, HBA 6, HBD 2, PSA 102.29, QED 0.36
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(CC)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: GGQVDNIPCPXCFZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 615.24, ALogP 7.65, HBA 6, HBD 1, PSA 67.23, QED 0.22
Compound (SMILES): CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)c5cn(C6CCCC6)c(=O)n(-c6ccc(F)cc6)c5=O)cc4)ncn3)CC2)CC1
InChIKey: IITRYWKRMYPEEH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 711.8, ALogP 4.33, HBA 11, HBD 2, PSA 146.93, QED 0.27
Compound (SMILES): CCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3O)c(=O)oc2c1
InChIKey: ICSNPRYBRHFRFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.46, ALogP 5.26, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc2[nH]c3c(c2c1)CN(C)CC3.Cl
InChIKey: KVRSVMKECKEIPI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 394.43, ALogP 2.54, HBA 5, HBD 4, PSA 106.69, QED 0.4
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc3[nH]ccc3c2)cc1
InChIKey: TWTCYXBWWUGXEC-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 413.53, ALogP 4.13, HBA 5, HBD 3, PSA 88.85, QED 0.44
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BAZHYSJCJCDBSD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M mutant (669 to 1210 residues) expressed in baculovirus expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 589.6, ALogP 5.24, HBA 8, HBD 3, PSA 145.53, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3cccc(Cl)c3)CCS2(=O)=O)cc1
InChIKey: WPJIUXHZEUOTEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 415.92, ALogP 1.6, HBA 5, HBD 1, PSA 100.78, QED 0.82
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(Br)c3c2c2c1CCCC2
InChIKey: SBYAVEOYFSHPBT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.24, ALogP 5.16, HBA 3, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(CCCc4ccccc4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: QLHTUEKGVXLWSX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 545.71, ALogP 4.25, HBA 8, HBD 2, PSA 111.19, QED 0.23
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1cc(C(=O)O)nc(NCc2ccccc2)n1
InChIKey: IJTDCJSQQAJZFU-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 13867.56 nM (pChEMBL 4.860000133514404)
Descriptors: MW 432.51, ALogP 1.53, HBA 7, HBD 6, PSA 148.5, QED 0.21
Compound (SMILES): CN(C)CC[C@H]1CCC[C@@H](c2ccccc2)O1
InChIKey: ULKYOIBWCPDIQY-CABCVRRESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane by solid scintillation counting method
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 233.35, ALogP 3.25, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1
InChIKey: IBYMVEJMMQZALJ-OBNPVOHOSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 505, ALogP 6.01, HBA 5, HBD 3, PSA 85.94, QED 0.28
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2nc(OC)c(-c3nnn[nH]3)cc21
InChIKey: PIORGXJUYSQCOG-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT-15 cells assessed as inhibition of 14C acetate incorporation into fatty acids measured after 24 hrs by scintillation counting based cellular lipids assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 427.47, ALogP 2.92, HBA 8, HBD 2, PSA 114.63, QED 0.43
Compound (SMILES): CCNC(=O)c1ccc(OCc2ccccn2)c(-c2cn(C)nn2)c1
InChIKey: PXCVJESJJFPBNT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 337.38, ALogP 2.21, HBA 6, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)[C@H]2CCC[C@H](N)C2)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: FDVFIHNRASKSHW-JPEVSJSWSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Binding affinity to N-terminal His tagged EphA3 LBD (unknown origin) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1000.21
Compound (SMILES): FC(F)(F)Cn1nnc2cc(-c3c[nH]c4ccccc34)ccc21
InChIKey: MAAMPUFPSOWWKS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 316.29, ALogP 4.14, HBA 3, HBD 1, PSA 46.5, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(NC(=O)[C@@H]3CCCN3c3nc(Nc4cc(F)cc(F)c4)ncc3Cl)cc2C(=O)N(C)C)CC1
InChIKey: LMJSHYFDSZRXBO-VWLOTQADSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK assessed as decreased enzymatic reactions measured after 1 hr by mobility shift assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 599.09, ALogP 4.21, HBA 8, HBD 2, PSA 96.94, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(SC(F)(F)F)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: HEFTWAROQCHLRU-CFRMEGHHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4 fused PPARdelta LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 558.57, ALogP 7.35, HBA 6, HBD 1, PSA 82.06, QED 0.23
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCCCNC(=O)c2cc3ccccc3o2)c1O
InChIKey: MQXNRLRUBRWERN-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 528.05, ALogP 4.77, HBA 6, HBD 3, PSA 104.04, QED 0.31
Compound (SMILES): CCN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: WDLJJVFYUVUBPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase K103N mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.47, ALogP 6.07, HBA 6, HBD 1, PSA 88.63, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(O)c(C(=O)Nc2ccc(CN)cc2)c1.Cl
InChIKey: NFUJJMVXDASVHY-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Competitive inhibition of KLK6 (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins by Dixon plot analysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 298.39, ALogP 3.4, HBA 3, HBD 3, PSA 75.35, QED 0.81
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: NSHQSXPCCFLJPR-YTTGMZPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Competitive inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda(DE3) using FRET substrate preincubated with enzyme for 15 mins followed by varying concentrations of substrate addition for 15 mins by Cheng-Prusoff plot analysis
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 590.08, ALogP 6.79, HBA 4, HBD 3, PSA 110.52, QED 0.17
Compound (SMILES): CCOC(=O)C1CN(Cc2ccccc2)c2ccccc2O1
InChIKey: LFSYUHOUKZYIHP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 297.35, ALogP 3.02, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)c(C)c1
InChIKey: JCDRRUYBIKEVNW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.54, ALogP 3.51, HBA 4, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2cc(=O)[nH]c(N3C[C@@H]4C[C@@H]4[C@@H]3Cc3ccccc3)n2)CCO1
InChIKey: KREZBWKMMRSYDH-UBDQQSCGSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.46, ALogP 2.06, HBA 5, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: SJTLJARLFGXAOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 369.37, ALogP 3.64, HBA 6, HBD 3, PSA 109, QED 0.45
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC(C)C)cc2)C1
InChIKey: OIFKNKKBWPBDRF-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate measured every 2 mins for 2 hrs in presence of ATP by microplate reader assay
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 505.6, ALogP 4.67, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(-c4ccnn4C)cc3oc2=O)c1
InChIKey: DSROPRVBFIMNDK-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 431.49, ALogP 4.74, HBA 6, HBD 2, PSA 97.36, QED 0.43
Compound (SMILES): CCN1CC=C(C2=Nc3cc(Cl)ccc3Nc3ccc(F)cc32)CC1
InChIKey: RDWKGBNMMQPPNN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor (unknown origin) expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.84, ALogP 5.31, HBA 3, HBD 1, PSA 27.63, QED 0.79
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIKey: DADGJAZOHPBTCZ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.47, ALogP 2.03, HBA 8, HBD 1, PSA 101.72, QED 0.71
Compound (SMILES): C/C=C/C(=O)Nc1cc(F)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: WSLTZZHASKFYOG-NTSMAEHXSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 519.02, ALogP 6.32, HBA 5, HBD 3, PSA 85.94, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CNC2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZXJQDXWAIPVBTF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was run in white polystyrene flat-bottom 384-well plates (Greiner, cat. No. 781075). Assays were carried out in 40 i1 reaction volumes. Various concentrations of test ligands in 0.4 microlitres of DMSO were added to assay plates using an acoustic liquid dispenser. 4 nM purified Nâ(HN)6-GST-TCS-hRORÎ³ (258-518) was mixed with 40 micrograms Yttrium oxide (YOx) glutathione SPA imaging beads in assay buffer (20 mM Tris, 150 mM NaCl, 10% Glycerol, 0.25% CHAPS, 1 mM TCEP) prior to adding 30 microlitres to test ligands. Assay plates were incubated for one hour at room temperature before adding 10 microlitres tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide to test plates in assay buffer (final concentration, 25 nM). Test plates were incubated for 16 hours and read using a LEADseeker Multimodality imaging instrument.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.4, ALogP 3.19, HBA 5, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3c(c21)CC(=O)N3
InChIKey: KLJVGMZPVZAMEK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.37, ALogP 2.84, HBA 5, HBD 1, PSA 84, QED 0.85
Compound (SMILES): CCOCCN(Cc1ccc(-c2cn[nH]c2)cc1)C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCNCC3)c2)C1.Cl
InChIKey: XEIMRLABNCQKLC-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 602.78, ALogP 3.95, HBA 7, HBD 2, PSA 103.03, QED 0.3
Compound (SMILES): Nc1nc(Cl)c2nc(N)n(Cc3cc4c(cc3Br)OCO4)c2n1
InChIKey: FTFFKSRGYUMYQY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 397.62, ALogP 2.18, HBA 8, HBD 2, PSA 114.1, QED 0.64
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3cccc(Cl)c3)[C@@H]1CO2
InChIKey: QYLUGTRKTMWTBF-IFMALSPDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.93, ALogP 3.69, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): O=C(NC1(C(=O)O)CC1)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: IDQHOHSXXCXYJU-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using Arg-AMC as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.77, ALogP 4.24, HBA 3, HBD 2, PSA 79.54, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FBFNOTYMUDSZOW-UXCLJVHYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 332.33, ALogP -2.5, HBA 7, HBD 5, PSA 159.18, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(C)c3c(c2)[nH]c2ccc(C4CCN(CC(C)(C)O)CC4)cc23)cc(C)n1
InChIKey: YLNCBZVZEPUMGA-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 in HEK-Blue hTLR8 cells assessed as reduction in R848-activated NF-KappaB by SEAP reporter assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.62, ALogP 6.26, HBA 3, HBD 2, PSA 52.15, QED 0.39