lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.NOC(c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: MZTALFUHUNRMHV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 268.14, ALogP 3.97, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3ccccc32)cc1
InChIKey: PNXSTJFUQPOIEG-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant N-terminal His-tagged and enterokinase cleavage site-fused KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using R110 labelled GSK3162232A as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.11
Compound (SMILES): COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](C)N
InChIKey: DBAHKWACOWNHHW-SRVKXCTJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in prostaglandin production preincubated for 10 mins followed by arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.47, ALogP -3.65, HBA 8, HBD 5, PSA 189.03, QED 0.21
Compound (SMILES): N=C(CCl)NC/C=C/C(=O)NCc1cccc(-c2ccccc2)c1
InChIKey: UTLSDQLDTDZRJB-BJMVGYQFSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of recombinant human 6His-tagged PAD2 assessed as reduction in residual activity preincubated for 15 mins followed by addition of N-benzoylated arginine ethyl ester hydrochloride measured after 15 mins by colder assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 341.84, ALogP 3.33, HBA 2, HBD 3, PSA 64.98, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZMHBWRHTCVMFIG-JHKJEGEHSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 3390.84
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCCNCc2nc3ccccc3[nH]2)n1
InChIKey: CCJPNSJHOCFNMM-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 424.51, ALogP 3.21, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(NCc3ccc(C#N)cc3)cc2)cc1
InChIKey: WZSKNOTUTMVZRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.52, ALogP 6.82, HBA 5, HBD 1, PSA 75.26, QED 0.27
Compound (SMILES): COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC(Cc5ccccc5)C4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: MEOGYVPRZOVECA-CUBVPSHMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 598.7, ALogP 3.44, HBA 7, HBD 0, PSA 108.82, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCCC2)n1
InChIKey: ACGPZWKBROUREZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.41, ALogP 2.6, HBA 7, HBD 1, PSA 90.52, QED 0.76
Compound (SMILES): Cn1cc(-c2cccc(F)c2F)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: XBOOMOJPCVTGEG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.37, ALogP 2.81, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1cccc(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)c1C
InChIKey: UQKZHLYETJIJPW-AWSIMMLFSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to FC-tagged human PDL1 by SPR assay
Measurement: Kd = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 892.97, ALogP 5.89, HBA 14, HBD 6, PSA 249.4, QED 0.04
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: BLVUOIKRKMBLEC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 603.81, ALogP 7.83, HBA 6, HBD 1, PSA 72.28, QED 0.14
Compound (SMILES): N#Cc1cc(F)cc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: PSUPGIHZYGUBGJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of purified rat MGL using AHMMCE as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 414.48, ALogP 5.74, HBA 3, HBD 0, PSA 53.33, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2OC)nc1
InChIKey: LZMFDVSHHHGSRY-RUZDIDTESA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 572.02, ALogP 4.61, HBA 7, HBD 2, PSA 122.75, QED 0.32
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3cccc(F)c3)c2=O)c1
InChIKey: DIFCGRAHBZQFTN-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.43, ALogP 3.49, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): O=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1ccc2ccccc2c1
InChIKey: PWAKFKNEZJJBTN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.37, ALogP 2.61, HBA 7, HBD 1, PSA 99, QED 0.54
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3[S+]([O-])c3ccccc32)cc1
InChIKey: PXJSYQWAMWAEEN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 364.43, ALogP 3.62, HBA 4, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): Cl.Cl.c1ccc(CCN2CCN(CCc3ccccc3)CC2)cc1
InChIKey: WFFXGKVZHHTTPY-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat whole brain homogenate (excluding cerebellum) after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.44, ALogP 3.09, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4ccc(C)o4)cc13)C(=O)N2C
InChIKey: LXMRIQOUXRGUQR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 448.5, ALogP 4.81, HBA 5, HBD 1, PSA 88.85, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: VWBXXMQJGHXSCF-OQKWZONESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 714.99, ALogP 9.52, HBA 6, HBD 1, PSA 62.24, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UEWNAJDTXPNQMH-DDYDKJNYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1866.12
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC(F)(F)F)c3)n2)c(C(N)=O)n1
InChIKey: JQZUSJYRIXIMFS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.37, ALogP 2.2, HBA 7, HBD 3, PSA 127.82, QED 0.56
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: RIWKVLUOTMXONS-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 598.67, ALogP 6.64, HBA 6, HBD 1, PSA 65.77, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)NC(=O)C23CCCc2ccccc23)cc1
InChIKey: DIHIUCLQDJDRLO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured for 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 10640 nM (pChEMBL 4.96999979019165)
Descriptors: MW 386.43, ALogP 2.17, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1
InChIKey: WNBKVLJSACOIEN-FPNNDXFKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 736.78, ALogP 4.01, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)N[C@H](CCC(=O)N1CCOCC1)C(=O)O
InChIKey: YPETVRDSRIAFAE-MBNRZODZSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by proteinase-coupled based spectrophotometric method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.44, ALogP 2.06, HBA 4, HBD 2, PSA 95.94, QED 0.7
Compound (SMILES): CCc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: YVQVGWYZTKDMRN-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 435.59, ALogP 3.67, HBA 6, HBD 1, PSA 94.3, QED 0.64
Compound (SMILES): CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C(C)C)c2c1COc1ccc(Br)cc1-2
InChIKey: TUHOYBHJLSWAIV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 511.42, ALogP 4.56, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)CC1
InChIKey: GRPOVCVXFWOXGL-RUCARUNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 468.99, ALogP 5.3, HBA 5, HBD 2, PSA 91.34, QED 0.51
Compound (SMILES): CCc1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: KSVGVUZJQAEMMJ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human His-tagged TrkB catalytic domain (526 to 838 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 315.13 nM (pChEMBL 6.5)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)N
InChIKey: JXMCURDVBHANSI-GUBZILKMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in prostaglandin production preincubated for 10 mins followed by arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.37, ALogP -1.88, HBA 6, HBD 3, PSA 130.83, QED 0.49
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: SWNNZKIYHRIFCO-ZGBXWYHFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 residues) expressed in Escherichia coli M15 pREP4 using Z-Lue-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 3097 nM (pChEMBL 5.510000228881836)
Descriptors: MW 740.95, ALogP 4.27, HBA 7, HBD 4, PSA 152.94, QED 0.14
Compound (SMILES): O=c1ccc2c(C(O)CNCCCc3cccc(O)c3)ccc(O)c2[nH]1
InChIKey: KRPZILIWVMUVCF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 354.41, ALogP 2.2, HBA 5, HBD 5, PSA 105.58, QED 0.42
Compound (SMILES): NC(=O)c1ccc(-c2cccnc2)cc1OC1CCC1
InChIKey: NUHBWHIFHLEOFN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 268.32, ALogP 2.78, HBA 3, HBD 1, PSA 65.21, QED 0.93
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: BGXKQGNACJLRLH-NSOVKSMOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 500.72, ALogP 4.51, HBA 6, HBD 4, PSA 82.98, QED 0.21
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: WGOUWABLRGOCPZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membranes assessed as inhibitory constant using [14C]-AEA as substrate incubated for 15 mins by scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.51, ALogP 2.49, HBA 6, HBD 2, PSA 92.83, QED 0.6
Compound (SMILES): CCN(CC)CCCCNc1nc2cc(Cl)c(Cl)cc2nc1-c1cc2ccccc2o1
InChIKey: XBPBJDFJAWKYCK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from CXCR2 in human neutrophils incubated for 3 hrs by gamma counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.41, ALogP 6.88, HBA 5, HBD 1, PSA 54.19, QED 0.28
Compound (SMILES): [O-][S@@+](Cc1cncs1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: WGAYLKKCGZOQDP-QHCPKHFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of wild type human NET expressed in HEK293 cells assessed as inhibition of [3H]-MPP+ reuptake preincubated for 5 mins followed by [3H]MPP+ addition and measured after 3 mins by liquid scintillation counting analysis
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 349.43, ALogP 4.46, HBA 3, HBD 0, PSA 35.95, QED 0.64
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1
InChIKey: JSOHRUZTCVGMNA-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 435.56, ALogP 2.74, HBA 7, HBD 3, PSA 98.83, QED 0.35
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(-c2ccccc2F)n1C
InChIKey: SGKXHMJBGTURGB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 516.45, ALogP 4.92, HBA 7, HBD 1, PSA 91.29, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC)NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc4c3)cc2[nH]1
InChIKey: KWRKMWXGHVVDPW-BFVJKTKTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 807.95, ALogP 6.77, HBA 9, HBD 5, PSA 195.9, QED 0.08
Compound (SMILES): CC(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1
InChIKey: OCKCTGANXPDRPM-DJIMGWMZSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 297.36, ALogP 1.68, HBA 4, HBD 1, PSA 58.36, QED 0.87
Compound (SMILES): N#Cc1ccccc1NC(=O)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: ZNEIYRJZZRQLAY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q06219
Assay: Agonist activity at Nurr1 in mouse N2A cells harboring NBRE by luciferase reporter gene assay
Measurement: EC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 339.36, ALogP 3.52, HBA 5, HBD 1, PSA 83.08, QED 0.62
Compound (SMILES): C[C@@H]1CN(C(=O)CCCC(=O)N2C[C@@H](C)c3c2cc(O)c2ccccc32)c2cc(O)c3ccccc3c21
InChIKey: AGHOQYDPQAQJNL-RTBURBONSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST/His6-tagged c-KIT (T544 to V976 residues) expressed in sf9 cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]-ATP by scintillation counting method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 494.59, ALogP 6.17, HBA 4, HBD 2, PSA 81.08, QED 0.36
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1Cl
InChIKey: ZNSKOKXJNDCYJU-XMMPIXPASA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 564.4, ALogP 5.38, HBA 5, HBD 2, PSA 104.29, QED 0.33
Compound (SMILES): Cc1c(C)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2oc1=O
InChIKey: HIBJQIBFQCSPQC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.48, ALogP 4.5, HBA 4, HBD 0, PSA 42.68, QED 0.61
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4ccc(C#N)cc4)c(CN)c3)ccc12
InChIKey: PKODNLRUHCVLDH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 394.48, ALogP 4.7, HBA 5, HBD 2, PSA 97.95, QED 0.51
Compound (SMILES): CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: NJKMSBSVJSQUBU-SHTZXODSSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R117
Assay: Inhibition of JAK1/Tyk2-mediated STAT4 phosphorylation in IFNalpha-stimulated mouse whole blood
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.51, ALogP 2.99, HBA 6, HBD 3, PSA 119.62, QED 0.58
Compound (SMILES): [O-][S@+](Cc1cscn1)[C@H](c1ccccc1)c1ccc(Br)cc1
InChIKey: AULDNIRJFAYHPL-VGOFRKELSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of wild type human NET expressed in HEK293 cells assessed as inhibition of [3H]-MPP+ reuptake preincubated for 5 mins followed by [3H]MPP+ addition and measured after 3 mins by liquid scintillation counting analysis
Measurement: IC50 = 52560 nM (pChEMBL 4.28000020980835)
Descriptors: MW 392.34, ALogP 4.94, HBA 3, HBD 0, PSA 35.95, QED 0.58
Compound (SMILES): Cn1c(SCCCN2CCCCC2)nnc1-c1ccccc1
InChIKey: WIXHPSPVTDJXJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 98462 nM (pChEMBL 4.010000228881836)
Descriptors: MW 316.47, ALogP 3.45, HBA 5, HBD 0, PSA 33.95, QED 0.6
Compound (SMILES): CN(CCCc1ccccc1)C1CCc2ccccc2C(O)C1
InChIKey: FREYBVZCTONZQJ-UHFFFAOYSA-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 membranes measured after 120 mins by solid scintillation counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 309.45, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=C(Nc1ccc(F)cc1F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: YRDRYSAUCHQOET-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 594.45, ALogP 6.86, HBA 6, HBD 2, PSA 87.97, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
InChIKey: BWPAXLLBQGCHKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 526.92, ALogP 4.58, HBA 4, HBD 4, PSA 130.39, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cccc(COc3ccc4c(C)c(C)c(=O)oc4c3)c1)CC2
InChIKey: PYOUXIPBRMKBKP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.58, ALogP 5.56, HBA 6, HBD 0, PSA 61.14, QED 0.32
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCCc3cnc(N)nc3)c(O)cc2Br)C1=O
InChIKey: QBQIBONGYOABKV-RZNTYIFUSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 451.3, ALogP 2.81, HBA 8, HBD 2, PSA 118.64, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H]1CCN[C@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1
InChIKey: VFJGCWFXYDPOCU-LRYKTNJVSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of MraY in Staphylococcus aureus
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 711.9, ALogP 0.66, HBA 13, HBD 8, PSA 230.62, QED 0.08
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KDJLIIDOJRWKOS-NKQBBVETSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 2855.47
Compound (SMILES): COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)c(C)c2Cl)C1
InChIKey: DNALKYILSFHWTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 360.82, ALogP 1.13, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccccc2)cc1
InChIKey: ASIYVOPISGLSFB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 470.55, ALogP 2.07, HBA 8, HBD 1, PSA 116.75, QED 0.4
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4CCS(N)(=O)=O)[C@H](C)C3)cnc12
InChIKey: ZTMKCJSXLKREST-DUCQWWKISA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis in presence of 100% human serum pre-incubated for 30 mins followed by CCL22 addition and measured after 60 mins by chemoTX probe based CellTiter-Glo assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 580.59, ALogP 4.41, HBA 8, HBD 1, PSA 110.24, QED 0.44
Compound (SMILES): Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)cc(C)n1
InChIKey: GPDUVAKRPQOLEA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.58, ALogP 5.63, HBA 7, HBD 2, PSA 75.62, QED 0.4
Compound (SMILES): CCN(CC)CCCOc1ccc(C(C)=O)c(O)c1
InChIKey: VYFVJZINHXTRIF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide incubated for 15 mins as substrate by Ellman's method
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 265.35, ALogP 2.71, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C.N.N
InChIKey: UAANAXZJCNPIDJ-HXFSWNFUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 701.71, ALogP 4.47, HBA 9, HBD 4, PSA 193.94, QED 0.05
Compound (SMILES): CC(=O)N[C@@H]1[C@H]([C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCc2cn(CC(Cn3cc(COCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)(Cn3cc(COCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)Cn3cc(COCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: NJPDQTNJLJSZEX-SSSGMYDJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Udorn/307/1972 H3N2)
UniProt: P0DOF9
Assay: Binding affinity to zanamivir/oseltamivir resistant recombinant Influenza A virus (A/Moscow/10/99(H3N2)) Neuraminidase N2 E119V/I222L double mutant expressed in baculovirus infected insect cells measured up to 400 sec by surface plasmon resonance analysis
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 2947.02
Compound (SMILES): O=C(Cc1cncnc1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: DUECNPBMYIFWGD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 403.49, ALogP 2.48, HBA 6, HBD 1, PSA 84.14, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: RFPXNPAWDLLRQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 394.45, ALogP -0.14, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)O2)cc1
InChIKey: SMTHAYXZDACJAQ-OTTABGKNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 403.52, ALogP 4.62, HBA 4, HBD 1, PSA 39.72, QED 0.5
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCC1CCC1
InChIKey: DCEPOKVHEWRTDS-FCHUYYIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.55, ALogP 3.5, HBA 4, HBD 1, PSA 71, QED 0.57
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AQURYAHBVRAMEL-KXCTZEPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes incubated for 1 hr by [35S]-GTPgammaS coupling assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1165.36
Compound (SMILES): CN(C)C1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1
InChIKey: DAUIVAGEFUUHIE-UHFFFAOYSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 303.36, ALogP 1.15, HBA 5, HBD 0, PSA 58.69, QED 0.85
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(c3ccccc3)CC2)nc2cc(-c3ccccc3)sc12
InChIKey: RVZNVCDYJKZNDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 444.6, ALogP 4.8, HBA 5, HBD 1, PSA 52.23, QED 0.42
Compound (SMILES): CN=[S@@]1(=O)C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)C1(C)C
InChIKey: LYWNLJBYWJZKJE-WENCNXQZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 preincubated for 30 mins followed by QSY7- EISEVNLDAEFC-Eu-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 451.96, ALogP 3.59, HBA 6, HBD 2, PSA 109.8, QED 0.74
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cnnc2C(N)=N1
InChIKey: ZSMIUGRYJRMLRW-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type amyloid precursor protein (APP695) assessed as amyloid beta42 level incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 390.38, ALogP 1.57, HBA 8, HBD 2, PSA 134.87, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)CCNC2=O
InChIKey: UYZJTSNVWCNCIR-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 161.2, ALogP 1.28, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3cccc4ccccc34)CC2)c1
InChIKey: LEQVQRFGBPYNQZ-UHFFFAOYSA-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 scintillation counting method
Measurement: Ki = 11459 nM (pChEMBL 4.940000057220459)
Descriptors: MW 359.47, ALogP 3.91, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cc3ccccc3o2)c(N)nc1N
InChIKey: ZKLNPUKNSARQMG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Inhibition of mouse uPA
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.31, ALogP 0.68, HBA 7, HBD 5, PSA 169.93, QED 0.34
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)c2)c(C(N)=O)n1
InChIKey: OOEAGDVMZUSPGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 390.45, ALogP 2.66, HBA 6, HBD 3, PSA 114.93, QED 0.57
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: YTLXXIDFSHWLQF-QHLVILHISA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as increase in Hoechst 33342 accumulation incubated for 30 mins by Hoechst 33342 dye based fluorescence assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 613.75, ALogP 7.17, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): CNc1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)c(F)c2O)cn1
InChIKey: RBZZSRORAXPQOA-NSIKDUERSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 489.33, ALogP 4.43, HBA 8, HBD 2, PSA 97.23, QED 0.51
Compound (SMILES): CC(C)(Oc1ccc(OCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2-c2ccccc2F)cc1)C(=O)NCc1ccccc1
InChIKey: OCKJLKNQTJKDEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 31440 nM (pChEMBL 4.5)
Descriptors: MW 620.6, ALogP 6.23, HBA 7, HBD 1, PSA 87.38, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1
InChIKey: AGUJKUAFJPEJNC-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 487.6, ALogP 4.38, HBA 5, HBD 3, PSA 119.11, QED 0.41
Compound (SMILES): O=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4noc(C5CCCCC5)c4C(F)(F)F)n3)cc2)C1
InChIKey: XZCCIKSOORLLDT-OXQOHEQNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 548.56, ALogP 5.68, HBA 8, HBD 2, PSA 125.72, QED 0.37
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC(C)C
InChIKey: YZGYTZFPJVGJER-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 465.99, ALogP 4.52, HBA 7, HBD 1, PSA 85.95, QED 0.45
Compound (SMILES): CC(N)c1csc(/C=N/Nc2ncnc3sc(C(C)(C)CF)cc23)n1
InChIKey: XEULHZNCFYMNHT-IGCPIRJNSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf9 insect cells using GST-Rb as substrate in presence of [33P] ATP incubated for 30 mins
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 378.5, ALogP 3.86, HBA 8, HBD 2, PSA 89.08, QED 0.5
Compound (SMILES): CC(C)(C)N1CCN(Cc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6c(c5)OCCO6)ccc4Cl)ccc3n2)CC1
InChIKey: ORLJHIALWUUFDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human full length GST-tagged BRAF expressed in baculovirus expression system
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.15, ALogP 6.08, HBA 7, HBD 2, PSA 96.03, QED 0.27
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cn(CCCCCO)c2ncccc12)C(C)(C)C
InChIKey: VHTJPOGYWIHKRZ-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 375.47, ALogP 2.52, HBA 6, HBD 2, PSA 93.45, QED 0.55
Compound (SMILES): CC(C)COc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIKey: FSICLPHOMOJFQK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 472.59, ALogP 3.96, HBA 7, HBD 1, PSA 88.93, QED 0.42
Compound (SMILES): CN1CC[C@H]2c3cccc(-c4ccccc4)c3OC[C@]21C
InChIKey: HTWKRBASUILJNN-PKOBYXMFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(OCCN4CCOCC4)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: GPXCKJVZNRGJPY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in LPS-induced IL6 production preincubated for overnight followed by LPS-stimulation and measured after 6 hrs by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 543.66, ALogP 4.5, HBA 7, HBD 0, PSA 73.36, QED 0.35
Compound (SMILES): CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccccc1C
InChIKey: GJAONYLLHONJCI-GOSISDBHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 418.52, ALogP 5.3, HBA 5, HBD 1, PSA 72.31, QED 0.44
Compound (SMILES): C=CCN1C(=O)C2(Nc3ccccc3C(=O)N2c2ccccc2OC)c2ccccc21
InChIKey: ICNRHSXEHSIYCI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.46, ALogP 4.15, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: JGTNLAGTNHAHQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 1684 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.96, ALogP 3.2, HBA 4, HBD 0, PSA 30.03, QED 0.75
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(Cl)c1F
InChIKey: SQSCMNYNKQNGTI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 378.81, ALogP 3.26, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): O=C(NO)c1cccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)c1
InChIKey: IWCHQQXBUWAKPI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 415.45, ALogP 2.57, HBA 6, HBD 2, PSA 93.33, QED 0.37
Compound (SMILES): O=C(NCCN1CCOCC1)C1CCN(Cc2ccccc2)CC1
InChIKey: XJYBVKPIEJTPPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.46, ALogP 1.35, HBA 4, HBD 1, PSA 44.81, QED 0.85