lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCCCC1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: KTGARFXYHDYLNT-UAPYVXQJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 374.48, ALogP 4.1, HBA 3, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: APWOSIJGLAZRMM-UHFFFAOYSA-M
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 415.61, ALogP 5.52, HBA 2, HBD 1, PSA 35.8, QED 0.27
Compound (SMILES): c1ccc2c(N3CCCCC3)cc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: ZIRWEISZRGNSNN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 332.4, ALogP 4.62, HBA 4, HBD 0, PSA 34.59, QED 0.69
Compound (SMILES): Cc1ccc(-n2nnc3c2C(=O)c2ccccc2C3=O)cc1C(F)(F)F
InChIKey: KKZRMSSUAYMMMK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.29, ALogP 3.37, HBA 5, HBD 0, PSA 64.85, QED 0.52
Compound (SMILES): O=C1C(=O)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)N1CCCCN1C(=O)C(=O)N(CCC23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: MWDVBESBTWHMJD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 294.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 606.76, ALogP 4.56, HBA 6, HBD 0, PSA 115.38, QED 0.19
Compound (SMILES): CN(C)C[C@H]1CC[C@H](Nc2c(C#N)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)nc23)CC1
InChIKey: DRCFASQQJKFJFY-CZIWCDLHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 470.4, ALogP 5.71, HBA 6, HBD 2, PSA 85.07, QED 0.5
Compound (SMILES): C(=C/C1CC1NCC1CCNCC1)\c1ccccc1
InChIKey: HNODLNCWVUEPIF-VOTSOKGWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 256.39, ALogP 2.68, HBA 2, HBD 2, PSA 24.06, QED 0.85
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2cc(OCCO)ccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: UWODZCKHZHMYSW-TZRRMPRUSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1976 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.56, ALogP 2.67, HBA 6, HBD 2, PSA 124.45, QED 0.55
Compound (SMILES): Cc1cc(=O)n(C)cc1-c1cc(C)c2nn(C3CCNCC3)cc2c1
InChIKey: YLCPXJJLBZHNTE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 336.44, ALogP 2.94, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): CN(CCN)c1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: YDOZPZZCQUNCBG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of recombinant human full-length His-tagged CAMK1D expressed in baculovirus expression system using autocamtide-2 as substrate preincubated for 15 mins followed by ATP addition and measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 354.34, ALogP 1.73, HBA 6, HBD 3, PSA 110.16, QED 0.73
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccccc4OCC)nc3c2)cc1
InChIKey: ZUOATGAGLQVPIG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.53, ALogP 5.56, HBA 5, HBD 1, PSA 73.06, QED 0.34
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)c(CCO)c(C3CCCCC3)c12
InChIKey: WFHRZLNMHBOJNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 275.35, ALogP 2.14, HBA 3, HBD 3, PSA 81.77, QED 0.8
Compound (SMILES): Cc1ccc(N2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)cc1
InChIKey: BHKGLCMPKLMIIW-JOCHJYFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incubated for 10 mins before LPC addition and measured after 1 hr by choline oxidase/HRP coupled assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 562.56, ALogP 4.37, HBA 4, HBD 1, PSA 90.03, QED 0.43
Compound (SMILES): NCCCCCCNc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HZCKYPUNLANKIR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 442.6, ALogP 3.08, HBA 7, HBD 3, PSA 96.69, QED 0.29
Compound (SMILES): O=C1CCCN1Cc1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2s1
InChIKey: NAFSZOAFHRPSHA-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 497.02, ALogP 3.47, HBA 6, HBD 1, PSA 74.77, QED 0.6
Compound (SMILES): C=C[C@@H](C)c1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: UXKWIGGELSTRMR-MRXNPFEDSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.5, ALogP 2.43, HBA 6, HBD 1, PSA 53.4, QED 0.8
Compound (SMILES): CC(C)n1ncc2c(=O)n(C)c(N[C@H](C)c3ccc(Cl)cc3)nc21
InChIKey: WGNYQVZFDDKWFR-LLVKDONJSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 345.83, ALogP 3.54, HBA 6, HBD 1, PSA 64.74, QED 0.79
Compound (SMILES): O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccccc1)NCc1ccc(F)cc1
InChIKey: FQBDNTCNEDEMIY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human Cav3.2 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 57430 nM (pChEMBL 4.239999771118164)
Descriptors: MW 544.74, ALogP 7.08, HBA 5, HBD 1, PSA 47.94, QED 0.26
Compound (SMILES): CC(O)(C#Cc1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ncc23)c1)c1nccs1
InChIKey: UKYGMFYOEOQAMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 8.63 nM (pChEMBL 8.0600004196167)
Descriptors: MW 447.52, ALogP 2.65, HBA 9, HBD 3, PSA 112.08, QED 0.41
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(N)=O)c2ncc(N3CC([C@H]4CCCN(CCO)C4)C3)nc21
InChIKey: NLBDONGAEIAOLZ-CABCVRRESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.45, ALogP 2.98, HBA 8, HBD 2, PSA 113.4, QED 0.49
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: AFPIGIHSWVQYED-DXLYGPJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from Wistar rat delta opioid receptor incubated for 3 hrs by liquid scintillation counting method
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 671.76, ALogP 0.71, HBA 8, HBD 10, PSA 267.47, QED 0.03
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1C1CCCCC1
InChIKey: SXWKNJYKTDWHQS-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 511.66, ALogP 6.01, HBA 6, HBD 2, PSA 102.68, QED 0.38
Compound (SMILES): CC(C)CCNC1=CC(=O)c2ccccc2C1=O
InChIKey: JLOBMWCZCWALTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 243.31, ALogP 2.59, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): C[C@@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JQORWGARJVSRBA-NVMDKWJCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 667.61, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CCn4ncnc4C3)c2c1Cl
InChIKey: XWIUXLQXOGSTLM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.89, ALogP 2.38, HBA 8, HBD 0, PSA 76.8, QED 0.51
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: NCYAOGNZTIDLCT-ABAIWWIYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.51, ALogP 3.46, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): C=CCSCC(NC(=O)CCCCCNc1c2c(nc3ccccc13)CCCC2)C(=O)Nc1nc2ccccc2s1
InChIKey: XQOAOOREIRIWON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 587.82, ALogP 6.74, HBA 7, HBD 3, PSA 96.01, QED 0.11
Compound (SMILES): N#Cc1cnc2cc(OC[C@H](O)CO)c(NC(=O)CC3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: UVWRRZRGHPHHLL-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) in presence of radiolabelled gammaATP by radioisotope filter binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 655.17, ALogP 6.29, HBA 10, HBD 4, PSA 136.73, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NCCN2CCOCC2)C2CC2)cc1
InChIKey: SWAZSGNAVNETKR-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 518.64, ALogP 1.64, HBA 8, HBD 2, PSA 125.25, QED 0.3
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]2CCC[C@H]2[C@@H]1CCCB(O)O
InChIKey: ZNWOFLLYHROZHZ-SVDPJWKOSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 255.12
Compound (SMILES): N#Cc1ccnc(Oc2nn([C@H]3C[C@H](F)C3)c3ncnc(N)c23)c1
InChIKey: USPIAMGRHIPYDO-MGCOHNPYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in Escherichia coli BL21 using Abltide peptide as substrate incubated for 20 to 40 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.31, ALogP 2.14, HBA 8, HBD 1, PSA 115.53, QED 0.78
Compound (SMILES): Cl.N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)NCc1ccccc1
InChIKey: AVNNGKGGNHZVHW-XFULWGLBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 323.22, ALogP 3.18, HBA 2, HBD 2, PSA 55.12, QED 0.89
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N[C@@H](C)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: RPDVUWFLTRNWDN-BBJINTKBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 576.06, ALogP 5.13, HBA 9, HBD 4, PSA 151.74, QED 0.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C3CCCC3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: SNVXSNCWSPOHNY-NPHTUGDXSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 2326.77
Compound (SMILES): Cc1cn(-c2cc(CCS(N)(=O)=O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
InChIKey: YITOZDQLAMEHRT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system using FAM-labelled P4 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.68, ALogP 4.77, HBA 8, HBD 3, PSA 144.89, QED 0.23
Compound (SMILES): CC[C@@]12C=C(CN)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: DKDARGJYBMQJOC-UXHICEINSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 33240 nM (pChEMBL 4.480000019073486)
Descriptors: MW 307.44, ALogP 3.54, HBA 3, HBD 1, PSA 34.19, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)C([C@@](C)(OC)c1ccc(OC)c(OC)c1O)=NCC2
InChIKey: QCPXRYKFJUHMHK-QFIPXVFZSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human CE1 using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 3.33, HBA 7, HBD 1, PSA 78.74, QED 0.77
Compound (SMILES): CC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: AFRXCTUPOJKNDG-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of Alexafluor488 labeled 4-(4-(1-(4-(1-(6-(4-(6-amino-3-imino-4,5-disulfo-3H-xanthen-9-yl)-3-carboxybenzamido)hexyl)-1H-1,2,3-triazol-4-yl)butyl)piperidin-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid from human P2Y14 expressed in CHO cells measured after 30 mins by FACScalibur flow cytometry analysis
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 517.55, ALogP 7.62, HBA 2, HBD 1, PSA 57.61, QED 0.3
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: DXUOUUKATHEZTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 506.7, ALogP 5.34, HBA 6, HBD 0, PSA 56.75, QED 0.3
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](Cc2ccccc2)CC(=O)N1Cc1ccc(Cl)c(F)c1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1
InChIKey: YLFVZEHGFXSUGG-AKYLFZCASA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 by Alexa Fluor 647 staining based TR-FRET assay
Measurement: IC50 = 0.438 nM (pChEMBL 9.359999656677246)
Descriptors: MW 926.92, ALogP 6.56, HBA 9, HBD 3, PSA 149.34, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCN(CC3CCCN3)CC2)c1
InChIKey: LARNAEMARDNWCS-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 483.01, ALogP 2.79, HBA 6, HBD 2, PSA 87.9, QED 0.63
Compound (SMILES): Cc1nc(SCC(=O)O)c2c(C)c(C)sc2n1
InChIKey: KYUSHTZAQSEDIQ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 268.36, ALogP 2.79, HBA 5, HBD 1, PSA 63.08, QED 0.68
Compound (SMILES): O=C1CN(Cc2ccc(OCc3ccccc3F)cc2)CCN1
InChIKey: OAMOLSCWMMGONT-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 314.36, ALogP 2.34, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1
InChIKey: PYCJQGYVMKZBRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 573.72, ALogP 4.08, HBA 5, HBD 2, PSA 121.01, QED 0.23
Compound (SMILES): CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(N(CC)CC)cc1O
InChIKey: CEKQGUFKTNPVPN-HMMYKYKNSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 493.63, ALogP 4.79, HBA 7, HBD 2, PSA 73.63, QED 0.42
Compound (SMILES): CCCCc1nc2c(N)nc3cc(OC)ccc3c2n1CC(C)C
InChIKey: BNPZZJJCBTZDEK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.44, ALogP 4.17, HBA 5, HBD 1, PSA 65.96, QED 0.74
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)cc(C(=O)NCc2c(C)c3c([nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: FCKMONFNJYLWEB-XEMRZEAQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 666.91, ALogP 6.59, HBA 6, HBD 2, PSA 86.9, QED 0.24
Compound (SMILES): O=C(CCCCCCCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO
InChIKey: VESSIZGXFMZXOB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf21 cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 472.03, ALogP 5.32, HBA 4, HBD 3, PSA 81.67, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)NC(CSC(Cc1cccc2ccccc12)C(=O)NCCc1cccnc1)Cc1cccc2ccccc12
InChIKey: YKLMUFQGIDJPLI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human full length CYP3A4 assessed using 7-benzyloxy-4 (trifluoromethyl)coumarin as substrate preincubated for 2 mins followed by substrate addition and measured for 2 mins by fluorometric analysis
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 619.83, ALogP 7.53, HBA 5, HBD 2, PSA 80.32, QED 0.15
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)cc(OC)c1OC
InChIKey: JRJNITLXPWSVOR-BETUJISGSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 415.52, ALogP 4, HBA 8, HBD 0, PSA 65.94, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)c2ccc(O)cc2o1
InChIKey: ALEFPQLBPWJUOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 8857 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCOCC4)cc3)c2C)cc(OC)c1OC
InChIKey: ARDORRMBSSVSKV-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.51, ALogP 4.59, HBA 6, HBD 0, PSA 53.05, QED 0.58
Compound (SMILES): Cc1c(C(F)(F)F)sc2ncnc(SCC(=O)O)c12
InChIKey: MRCANBDDAJRLAL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 308.31, ALogP 3.2, HBA 5, HBD 1, PSA 63.08, QED 0.7
Compound (SMILES): Cc1cc(F)cc(C)c1Cn1ccc2cc(NS(C)(=O)=O)cc(-c3cn(C)c4c(=O)[nH]ccc34)c21
InChIKey: NMQWRBJKKOKUNS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 492.58, ALogP 4.66, HBA 5, HBD 2, PSA 88.89, QED 0.37
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCCCC2)c(C(F)F)c1F)C(F)(F)F
InChIKey: ZHSFCHXKHOJYIG-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 682.71, ALogP 7.33, HBA 8, HBD 2, PSA 135.28, QED 0.19
Compound (SMILES): COc1ccccc1-n1cc(CSC2=NC(c3ccccc3)CC(=O)N2C)nn1
InChIKey: AKWMDMTTZDRBCK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin) after 30 mins by Kinase-Glo assay
Measurement: IC50 = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 407.5, ALogP 3.47, HBA 7, HBD 0, PSA 72.61, QED 0.65
Compound (SMILES): CC(=O)N(CCCc1cc2c(=O)[nH]c(N)nc2[nH]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: DMNZBKJKYWYHAB-KRWDZBQOSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 40.11 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.5, ALogP 0.87, HBA 7, HBD 6, PSA 211.57, QED 0.22
Compound (SMILES): CC(O)(C#Cc1ccc(N2CCOCC2)c(Nc2c(Cl)cnc3[nH]ccc23)c1)c1nccs1
InChIKey: MEFPISDJQJRQSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.99, ALogP 4.51, HBA 7, HBD 3, PSA 86.3, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)COB4O)ncc2C(F)(F)F)c1
InChIKey: CATGYHXLDRQPGZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal GST-tagged TYK2 (871 to 1187 residues) expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.21
Compound (SMILES): CCn1sc(=O)n(CCc2ccccc2)c1=O
InChIKey: HYCIUMWKUONOEF-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 250.32, ALogP 1.33, HBA 5, HBD 0, PSA 44, QED 0.82
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(N4CCN(C)CC4)nc(-c4ccccc4F)c3CC[C@H]12
InChIKey: NWHWDHYNFFLIQL-KVYOAWSJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 445.54, ALogP 3.52, HBA 6, HBD 0, PSA 73.12, QED 0.7
Compound (SMILES): Cc1csc(Nc2ncc(Sc3ccccc3)cc2Oc2ccccc2)n1
InChIKey: ODBIGGBFMSXVMF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 391.52, ALogP 6.53, HBA 6, HBD 1, PSA 47.04, QED 0.4
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(O)c(C=O)c1C
InChIKey: OYFBMJVJPUPJQG-VZRGJMDUSA-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 assessed as reduction in formation of 4-quinolinol using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured after 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 356.51, ALogP 6.18, HBA 3, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CCCCn1cncc1-c1ccc(C(C)(C)C)cc1
InChIKey: NRGSUVKGJADJPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of interaction of HIV-1 IN with LEDGF/p75 (unknown origin) preincubated with enzyme for 30 mins followed by further incubation with LEDGF/p75 for 1 hr by Alphascreen assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.39, ALogP 4.65, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): O=c1ccc(-c2cc(C(F)(F)F)c3nn([C@@H]4CCNC[C@H]4F)cc3c2)c2n1CCC2
InChIKey: WLDNDKUPNXWOSV-SJLPKXTDSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.41, ALogP 3.7, HBA 5, HBD 1, PSA 51.85, QED 0.64
Compound (SMILES): O=C(c1ccc(N2N=C(c3cccc(Br)c3)CC2c2cccc3ccccc23)cc1)N1CCOCC1
InChIKey: IMIIRMLGTLWXSC-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 540.46, ALogP 6.43, HBA 4, HBD 0, PSA 45.14, QED 0.3
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C(F)(F)F)ccc4[nH]ncc24)C3)CC1
InChIKey: NOFQLYDUNNIVTE-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 570.62, ALogP 3.24, HBA 8, HBD 1, PSA 93.72, QED 0.45
Compound (SMILES): CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1nccs1
InChIKey: IAXKUAVFDVWNOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 84600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 348.34, ALogP 2.16, HBA 8, HBD 2, PSA 129.16, QED 0.5
Compound (SMILES): O=c1n(Cc2nc3nc(Cl)ccc3n2CCCCF)c2cnccc2n1C1CC1
InChIKey: KPVUDMBBQWQGGJ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.87, ALogP 3.73, HBA 7, HBD 0, PSA 70.53, QED 0.34
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccc(F)cc2)cc(OC)c1OC
InChIKey: ZZVJXULAXIUEGR-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 485.56, ALogP 3.61, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccc(C)c(C)c3)CC2)c(=O)c2c(F)cccc12
InChIKey: OHJSNUFEOMRVNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 523.61, ALogP 2.54, HBA 8, HBD 1, PSA 96.77, QED 0.43
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CN2CCCC(F)(F)C2)c(C(F)F)c1F)C(F)(F)F
InChIKey: SBHFAQDIXHCJBY-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 705.65, ALogP 6.05, HBA 9, HBD 2, PSA 138.52, QED 0.23
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NC1CCCC1)c1sc(=O)n(C)c1-2
InChIKey: YNWSIAIOTZOOBK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.03, ALogP 5.12, HBA 6, HBD 1, PSA 72.69, QED 0.53
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](N)CC(=O)NCCCC[C@H](C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC3=O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: XRRBKIXHRVPVKY-RVDDLKEKSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response measured after 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1790.02
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1ccccc1F
InChIKey: ZMNXHPLQWYRJBV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity at AR in human 22Rv1 cells assessed as reduction in cell number by CCK8 assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 298.27, ALogP 3.01, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(=O)C(C)(C)Oc2ccc(CCOc3ccc(/N=N/c4ccccc4)cc3)cc2)cc1
InChIKey: QSOVKRBRSJUMNE-XAHDOWKMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 600.7, ALogP 6.34, HBA 8, HBD 2, PSA 135.52, QED 0.18
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)Nc1ccc2[nH]cnc2c1
InChIKey: ALRGVEFDZKZOSV-LLVKDONJSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.45, ALogP 2.55, HBA 7, HBD 4, PSA 133.38, QED 0.4
Compound (SMILES): Nc1nc(-c2ccc(OCC(O)CO)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: JGSJJZGTGOMAIC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor expressed in CHO cells
Measurement: Ki = 363.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 393.4, ALogP 0.86, HBA 9, HBD 3, PSA 127.9, QED 0.44
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: BXCRILHJBYRDCD-XODNFHPESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.61, ALogP 4.11, HBA 9, HBD 1, PSA 90.21, QED 0.29
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)OC[C@@H](O)COP(=O)(O)O
InChIKey: IUHMAOXAWOLSIH-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.4, ALogP 2.97, HBA 5, HBD 3, PSA 113.29, QED 0.26
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1ccc(Br)cc1
InChIKey: ODLHGTBESCRNEM-XXEPIXAJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 8772.8 nM (pChEMBL 5.059999942779541)
Descriptors: MW 574.63, ALogP 7.46, HBA 4, HBD 2, PSA 62.72, QED 0.22
Compound (SMILES): CN1CCN(C[C@H](O)CO[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)CC1
InChIKey: RGINWMLOGLEMIZ-WOUSRVCJSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of recombinant human G6PDH expressed in Escherichia coli by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 446.68, ALogP 3.59, HBA 5, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: PJQDOFZHUXFGEA-ULIFNZDWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 578.09, ALogP 7.04, HBA 7, HBD 1, PSA 106.42, QED 0.19
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1ccc(C(F)(F)F)cc1
InChIKey: RMUDSFUUFUIAHE-MDNDDLBBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 8658.8 nM (pChEMBL 5.059999942779541)
Descriptors: MW 563.73, ALogP 7.71, HBA 4, HBD 2, PSA 62.72, QED 0.22
Compound (SMILES): CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C(F)(F)F)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIKey: LJOUWKBZWQZQFF-PNLFWNEXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 520.53, ALogP 6.63, HBA 5, HBD 0, PSA 79.53, QED 0.36
Compound (SMILES): COc1cc(C2=CC3=NOC[C@H](c4cc(F)c(F)c(F)c4)N3CCC2)ccc1-n1cnc(C)c1
InChIKey: QMLSYCXFYJARPA-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: GWPNDXQIMPCGRT-LYGMZBLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Wistar rat mu opioid receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 562.63, ALogP -0.07, HBA 8, HBD 7, PSA 215.8, QED 0.13
Compound (SMILES): Cc1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nn[nH]n3)cc2)n1
InChIKey: ITEBMECTJBUSKN-JYJNAYRXSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.55, ALogP 0.64, HBA 9, HBD 3, PSA 166.17, QED 0.45
Compound (SMILES): Cc1nn(C(=O)c2ccncc2)c(C)c1/N=N/c1ccc(Cl)cc1
InChIKey: GLPKVCAVKWFEQV-QZQOTICOSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD-1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 339.79, ALogP 4.65, HBA 6, HBD 0, PSA 72.5, QED 0.65
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2CC2CCCCC2)c(F)c1
InChIKey: XVTXWCTWXZUIEK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 636.55, ALogP 9.79, HBA 6, HBD 1, PSA 90.38, QED 0.17
Compound (SMILES): CN(Cc1cccc2ccccc12)S(=O)(=O)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
InChIKey: JEZRIUPJUHOQON-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by the addition of 30 μl of diluted β-glucuronidase enzyme. The enzyme was diluted in assay buffer (50 mM HEPES, pH 7.4) plus 0.0166% Triton X-100 for a final enzyme concentration of 50 pM and final detergent concentration of 0.01%. After a 15 minute incubation at room temperature (23° C.), 20 ul of substrate, 4-Methylumbelliferyl β-D-glucuronide hydrate (4MUG) diluted into assay buffer, was added to the reaction for a final concentration of 125 uM. β-glucuronidase hydrolyzes the non-fluorescent 4MUG resulting in a fluorescent product, 4-methylumbelliferyl. After a 30 minute incubation at room temperature, the reaction was stopped by the addition of 20 ul 1 M Na2CO3. The fluorescence (in relative fluorescence units, RFU) was measured using a 355 nm excitation filter and 460 nm emission filter using a Victor V (Perkin Elmer) plate reader. Minimum (min) controls were performed using reactions with no enzyme. Maximum (max) controls were performed using no compound. 1% DMSO was maintained in all reactions. Percent inhibition was calculated using RFU data by the following formula: [1−(assay readout-average of min)/(Average of Max-Average of Min)]×100
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.1, ALogP 5.58, HBA 6, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1ccc(C#N)cc1
InChIKey: BWUSKFSXTGISOU-RQHZXWBKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 13591.6 nM (pChEMBL 4.869999885559082)
Descriptors: MW 520.74, ALogP 6.57, HBA 5, HBD 2, PSA 86.51, QED 0.27
Compound (SMILES): CCOc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3)ccc1N1CCN(C)CC1
InChIKey: WPFRGXZRXVEFTK-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.55, ALogP 3.7, HBA 8, HBD 2, PSA 85.86, QED 0.6
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccccc2-c2ccccc2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: PPHBDIRUFHOAAV-WAQYZQTGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 583.69, ALogP 6.03, HBA 4, HBD 5, PSA 129.33, QED 0.1
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1)OCCN1CCOCC1
InChIKey: BHNHNTWCVPVMOY-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 585.65, ALogP 2.89, HBA 7, HBD 2, PSA 108.41, QED 0.39