lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2C3CO[C@H]4OC[C@@H]2C4C3)cc1
InChIKey: QSYZNYLDEKVZQB-IOLZMQDASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by fluorescence based assay
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 586.75, ALogP 3.08, HBA 7, HBD 2, PSA 114.4, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(-c2cncnc2)c(Oc2ccc3nnc(Cl)n3n2)c1
InChIKey: OTJKWGPXZUDHAH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay
Measurement: EC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.73, ALogP 4.05, HBA 7, HBD 0, PSA 78.09, QED 0.52
Compound (SMILES): O=C(CSc1ncc[nH]1)c1ccc2c(c1)OCCO2
InChIKey: JLROUDNLHNBCMW-UHFFFAOYSA-N
Target: Cathepsin Z (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBR2
Assay: Inhibition of human cathepsin X expressed in Pichia pastoris assessed as residual activity using Abz-FEK(Dnp)-OH as substrate incubated for 30 to 45 mins by fluorescence assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 276.32, ALogP 2.16, HBA 5, HBD 1, PSA 64.21, QED 0.68
Compound (SMILES): O=C(Nc1cnn(-c2ccc(C(=O)NC3CNC3)s2)c1)Nc1ccccc1Cl
InChIKey: SKRFBRFSMJDVQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.89, ALogP 2.93, HBA 6, HBD 4, PSA 100.08, QED 0.51
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(N)=O)cc(N2CCOCC2)n1
InChIKey: AEZFGDQUGXLSDZ-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 341.42, ALogP 1.09, HBA 6, HBD 1, PSA 84.58, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4nc[nH]c34)c(F)c2)no1
InChIKey: LKUGGAGLSLEDSQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 410.41, ALogP 4.82, HBA 6, HBD 3, PSA 117.96, QED 0.44
Compound (SMILES): CCOc1ccc(-c2cccc(NC(=O)N(C)C)c2)cc1
InChIKey: VTYRSXZFEDKEAC-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 284.36, ALogP 3.85, HBA 2, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2nc(-c3cc(OC)cc(OC)c3)ccc12
InChIKey: LCUHSQCVNLEAHT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 443.46, ALogP 4.02, HBA 6, HBD 3, PSA 118.23, QED 0.37
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2coc3ccccc3c2=O)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: XPHAHTWJAIYGJY-AMVVHIIESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 541.63, ALogP 4.49, HBA 9, HBD 1, PSA 101.96, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CTGGMMCEEZIRNJ-WMRDIZQQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1199.44
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(C)=O)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: UINJKEAZXPNBKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M/L858R double mutant using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 527.63, ALogP 4.63, HBA 9, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): CCN(CC)CCc1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(OC)cc2)n1Cc1ccc(OC)cc1
InChIKey: LPEDGKGPAPIVNH-JVETVIRESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 688.83, ALogP 4.83, HBA 9, HBD 3, PSA 150.19, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: DCENBBZFNOBTNH-NNZLFGJRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 4339.83
Compound (SMILES): COc1cccc(C(=O)N[C@H]2COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)c1
InChIKey: LYZQADVIAFNWNQ-COCCXFIDSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 688.82, ALogP 0.22, HBA 9, HBD 4, PSA 184.71, QED 0.32
Compound (SMILES): Cc1cc2nc(NC3COC3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: PCEDCXBIIDNJOX-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.47, ALogP 2.74, HBA 7, HBD 1, PSA 66.41, QED 0.67
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OC3CCCC3)n2)C1
InChIKey: XZMNGNZPJHJYJR-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 429.56, ALogP 4.16, HBA 5, HBD 2, PSA 91.76, QED 0.68
Compound (SMILES): CCOC(=O)CCCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: AJNMIBNOLBYBFA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 369.39, ALogP 2.03, HBA 10, HBD 1, PSA 112.37, QED 0.39
Compound (SMILES): CC(C)OCCCNC(=O)c1n[nH]c2ccc(-c3cccnc3)cc12
InChIKey: LALDSUXUZYVCSO-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.41, ALogP 3.17, HBA 4, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12
InChIKey: ACSDSFPAGHERCC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 371.32, ALogP 2.37, HBA 5, HBD 5, PSA 131.52, QED 0.48
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: LQZVIKDHXXQPKJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 374.26, ALogP 2.77, HBA 3, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): N#Cc1cccc(/C=C(\Br)[N+](=O)[O-])c1
InChIKey: LCOZABCBGIMAQT-WEVVVXLNSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 253.06, ALogP 2.53, HBA 3, HBD 0, PSA 66.93, QED 0.46
Compound (SMILES): N#Cc1ccc(CSc2ncnc3[nH]cnc23)cc1
InChIKey: OBWUGPIEJGQXCJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 267.32, ALogP 2.52, HBA 5, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=N)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: TWDVKGZGYDFGQK-SMAGUSHISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate measured after 60 mins by fluorescence method
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 473.48, ALogP 5.02, HBA 5, HBD 1, PSA 112.05, QED 0.67
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: ACPURVIILGKNKV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 40.56 nM (pChEMBL 7.389999866485596)
Descriptors: MW 518.64, ALogP -0.04, HBA 11, HBD 1, PSA 116.26, QED 0.51
Compound (SMILES): N#Cc1ccc(Nc2cc(Nc3ccc(O)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: BMKFGAHHGQXNGF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 379.42, ALogP 5.21, HBA 6, HBD 3, PSA 93.86, QED 0.41
Compound (SMILES): Cc1cnc(Nc2ccc3c(n2)CCN(CCCO)C3)nc1-c1cnn(C(C)C)c1
InChIKey: QHTYRVSKALHZIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.52, ALogP 3.11, HBA 8, HBD 2, PSA 91.99, QED 0.62
Compound (SMILES): Cc1cc(Cl)ccc1[C@H](C)NC(=O)Cn1nc2ncccn2c1=O
InChIKey: AXFOWRZXFWXOIL-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.79, ALogP 1.73, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIKey: KHCFKCPXXJQHMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using Tyr 06 as substrate incubated for 60 mins by Z'-lyte assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 404.76, ALogP 3.63, HBA 6, HBD 2, PSA 97.2, QED 0.53
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1c[nH]c3ncccc13)CC2
InChIKey: DFXPOARIQXPDMN-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.87, ALogP 3.38, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): CSc1nc(N[C@H](C(C)C)C2CC2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(CO)C[C@H]34)c2n1
InChIKey: JGOKYPZTZLMZSB-QZUDQQPUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B (unknown origin)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 419.55, ALogP 1.67, HBA 9, HBD 4, PSA 116.32, QED 0.4
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(Oc3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: OHJVLBKGOHFCKV-BXKOMVMVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 836.95, ALogP 6.8, HBA 9, HBD 4, PSA 183.87, QED 0.1
Compound (SMILES): N#Cc1cc(C(=O)N2CSc3ccccc32)cc(C(F)(F)F)c1O
InChIKey: ZMYHQWPKHSCITJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition and incubated under shaking condition for 2 hrs by scintillation counter method
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 350.32, ALogP 3.99, HBA 4, HBD 1, PSA 64.33, QED 0.84
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccc(C)cc32)c1
InChIKey: KLJIRNNLIPCYIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.49, ALogP 4.29, HBA 6, HBD 0, PSA 77.04, QED 0.46
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc3c(s2)CCCC3)CC1c1ccnc2ncnn12
InChIKey: CITSEULZEGDDHR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 2.11, HBA 7, HBD 0, PSA 83.7, QED 0.65
Compound (SMILES): COC(=O)c1nn(C)c2c(C)cc(Nc3nccc(-c4cc(CN(C)C)n(C)n4)n3)cc12
InChIKey: LIKKXZUFDFQHPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 434.5, ALogP 2.66, HBA 10, HBD 1, PSA 102.99, QED 0.46
Compound (SMILES): COc1cccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)c1OC
InChIKey: OKEASALJUMYWFO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 367.41, ALogP 2.48, HBA 8, HBD 0, PSA 76.75, QED 0.68
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3nc(OCCN(C)C)ncc3C2)c(O)cc1O
InChIKey: OTXKZRQYISKVGN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.48, ALogP 2.15, HBA 7, HBD 2, PSA 99.02, QED 0.77
Compound (SMILES): CNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
InChIKey: BBMZMJUGZDHJCS-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 365.4, ALogP 1.97, HBA 8, HBD 1, PSA 100.28, QED 0.75
Compound (SMILES): O=C(NCCCCNC(=O)NC1CC2C=CC1C2)NC1CC2C=CC1C2
InChIKey: MGGCDKVMZMYQIB-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 358.49, ALogP 2.29, HBA 2, HBD 4, PSA 82.26, QED 0.42
Compound (SMILES): NC(=O)C[S@+]([O-])C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: YEAQNUMCWMRYMU-NRFANRHFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 309.34, ALogP 2.29, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(-n3cc(-c4cncn4C)nn3)c2)c1
InChIKey: APJRWMOKPUNSPX-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as increase in IP1 to accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 402.41, ALogP 2.71, HBA 8, HBD 1, PSA 103.93, QED 0.51
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1cc(F)ccc1NC(=O)N2
InChIKey: SAQDWWGOMQKVQN-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 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 449.49, ALogP 3.74, HBA 7, HBD 3, PSA 94.65, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: IYYHEEUUWGJSAD-VXAXCUOQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 4112.59
Compound (SMILES): COc1cc2c(c(OC)c1OC)CN(CCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: ZRFOPTQGWLPDCQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [125I]-RHM-4 from sigma 2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 12.58 nM (pChEMBL 7.900000095367432)
Descriptors: MW 531.65, ALogP 4.86, HBA 9, HBD 0, PSA 84.92, QED 0.25
Compound (SMILES): Fc1c(Nc2ncnc3cc4c(cc23)OCCO4)ccc(Cl)c1Cl
InChIKey: RAGDBHLFUMJKOB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.18, ALogP 4.59, HBA 5, HBD 1, PSA 56.27, QED 0.67
Compound (SMILES): CN1CCc2cc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)sc2C1
InChIKey: FCRFEQJWMHAIBJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 140.83 nM (pChEMBL 6.849999904632568)
Descriptors: MW 346.84, ALogP 2.8, HBA 5, HBD 1, PSA 63.63, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: GJWKPQJNLQEXMW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 438.83, ALogP 4.25, HBA 3, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: FURXPGXFOFXDJB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 363.39, ALogP 4.31, HBA 3, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): NC(=O)C(SCc1ccc(F)c(C(F)(F)F)c1)C1CCCC1
InChIKey: OIPNEOANWOYWGA-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 335.37, ALogP 4.12, HBA 2, HBD 1, PSA 43.09, QED 0.82
Compound (SMILES): Cc1ccc(C)c(Nc2ccnc3ccc(-c4ccc(C#N)nc4)cc23)c1
InChIKey: ZLTNIVIPRNLONZ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 350.43, ALogP 5.53, HBA 4, HBD 1, PSA 61.6, QED 0.53
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C(N)=O)(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: GRHFUMGZGIQUIB-WQMDITGMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor by scintillation counting method
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 441.57, ALogP 3.72, HBA 5, HBD 3, PSA 102.01, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3nccc4ccccc34)c(F)c2)no1
InChIKey: ATDNCRLNUWIUST-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 420.44, ALogP 6.1, HBA 5, HBD 2, PSA 89.28, QED 0.42
Compound (SMILES): COC[C@@H](NC(=N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)Nc1cc(S(N)(=O)=O)ccc1C.O=C(O)C(F)(F)F
InChIKey: LWJDQECTESALAX-UNTBIKODSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 507.57, ALogP 0.5, HBA 8, HBD 5, PSA 181.93, QED 0.23
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCC(=O)NO)cn1
InChIKey: MCKWUNRIELAJTF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 9257 nM (pChEMBL 5.033999919891357)
Descriptors: MW 399.42, ALogP -0.01, HBA 11, HBD 3, PSA 157.2, QED 0.38
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C/C(=O)Nc1ccc(Cl)cc1)C(=O)OC2
InChIKey: UYWWATMWRMNMPI-HWKANZROSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.82, ALogP 3.77, HBA 5, HBD 2, PSA 84.86, QED 0.6
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: QVWPBMMSMXDEAC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 860.14, ALogP 8.22, HBA 7, HBD 2, PSA 106.69, QED 0.08
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2ccccc2)c1O
InChIKey: WGCZFXAKLXHOOD-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 324.34, ALogP 2.43, HBA 6, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)c(F)c2)nc1Nc1ccc(F)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: YJTYYXRVQGLUFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 by radiometric assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 562.66, ALogP 6.04, HBA 7, HBD 3, PSA 99.25, QED 0.32
Compound (SMILES): Cc1ncc2c(n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: DEYTUKVKDCUEPZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 313.36, ALogP 2.48, HBA 5, HBD 2, PSA 86.55, QED 0.89
Compound (SMILES): CNC(=O)c1sc(N2CC3CC2(CNC(=O)c2c[nH]c4ncc(Cl)cc24)C3)nc1C(F)(F)F
InChIKey: JMSXCJHWSPPQRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 498.92, ALogP 3.45, HBA 6, HBD 3, PSA 103.01, QED 0.5
Compound (SMILES): CN(CCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1ccc(O)cc1
InChIKey: NWBDPWVAGGIVLE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 32260 nM (pChEMBL 4.489999771118164)
Descriptors: MW 405.45, ALogP 4.26, HBA 6, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccn6)nccc5[nH]4)c3c2)c1
InChIKey: XNPFDZDYOVFIRM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.52, ALogP 4.73, HBA 6, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2cccc(C(C)=O)c2)cc1
InChIKey: SUQBHZSJXAKKQX-MSQADJIASA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 736.82, ALogP 4.94, HBA 9, HBD 4, PSA 189.98, QED 0.09
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccn2)CC1
InChIKey: ZCVJLFXHXPOQPS-CPNJWEJPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 354.37, ALogP 1.86, HBA 6, HBD 1, PSA 103.97, QED 0.51
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1C(F)(F)F
InChIKey: NAZYSPXPKMRCHP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 392.4, ALogP 4.76, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3cccc(Cl)c3)c(C3CCCC3)nc21
InChIKey: SGRYPTZJTSUNHD-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 405.89, ALogP 4.55, HBA 5, HBD 0, PSA 56.89, QED 0.46
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccncc3)oc12
InChIKey: UMOCVYFTSVZZHK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 363.37, ALogP 4.03, HBA 6, HBD 0, PSA 70.79, QED 0.51
Compound (SMILES): Cc1cccc(OCC(N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: CBHZYAUWHXPOHD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.33, ALogP 3.38, HBA 4, HBD 2, PSA 81.42, QED 0.71
Compound (SMILES): C=CC(=O)N1CCCC(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)C1
InChIKey: QSKCZEFIQCPTOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in polyclonal anti-IgM antibody/human IL4-stimulated CD69 cell surface expression on B cells incubated for 16 hrs by FACS analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 523.61, ALogP 6.09, HBA 4, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): N#Cc1cc(C(=O)N2CC=CC2)cc(C(F)(F)F)c1O
InChIKey: NKSZDQNCXVAZMK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 282.22, ALogP 2.29, HBA 3, HBD 1, PSA 64.33, QED 0.8
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5cnccc5[nH]4)c3n2)c1
InChIKey: MQTOBSYNSSPINH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 313.32, ALogP 2.96, HBA 5, HBD 2, PSA 96.03, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(CN3CCN(C)CC3)c2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: LEQNPKWJECQREI-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-poly GAT as substrate measured after 1 hr by LANCE ULTRA kinase assay
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 548.65, ALogP 4.7, HBA 8, HBD 3, PSA 125.29, QED 0.27
Compound (SMILES): Cc1occc(=O)c1OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: KKACQVPFJCEQQB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 418.49, ALogP 3.26, HBA 5, HBD 0, PSA 62.99, QED 0.61
Compound (SMILES): C/N=C(\C)c1c(O)c2ccccc2oc1=O
InChIKey: DFTZIWPBHSMDBV-NTUHNPAUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 217.22, ALogP 1.94, HBA 4, HBD 1, PSA 62.8, QED 0.59
Compound (SMILES): CS(=O)(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: RGJQYWGBXSGTJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 371.42, ALogP 0.79, HBA 7, HBD 2, PSA 101.26, QED 0.51
Compound (SMILES): COC(=O)CC[C@@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: NIGWAKMPTZHINX-DGWZTRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by luminescence assay
Measurement: EC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 407.55, ALogP 4.7, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Cc1cccc(-c2noc(CCC(=O)NC(C)c3ccc4c(c3)CCC4)n2)c1
InChIKey: SAQZGVJJKGYFSH-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 9285 nM (pChEMBL 5.03000020980835)
Descriptors: MW 375.47, ALogP 4.34, HBA 4, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): CN(C)c1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1
InChIKey: KGZIGXBASPDPSX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.41, ALogP 3.63, HBA 5, HBD 2, PSA 86.38, QED 0.52
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc(OC(F)(F)F)cc4)CO3)c2c1
InChIKey: ANZYTNOCTRJHJE-VVOJOOEHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate by gel electrophoresis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 476.45, ALogP 4.25, HBA 6, HBD 1, PSA 78.91, QED 0.55
Compound (SMILES): c1ccc(Cn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1
InChIKey: OFNSJOLRFUBTHZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 3 hrs by fluorescence polarization assay
Measurement: Ki = 6127.3 nM (pChEMBL 5.210000038146973)
Descriptors: MW 335.41, ALogP 5.3, HBA 3, HBD 0, PSA 30.71, QED 0.45
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cnn(-c2ccc(F)cc2F)c1
InChIKey: BIQOJTRPLHCSNS-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 388.46, ALogP 3.68, HBA 4, HBD 1, PSA 50.16, QED 0.87
Compound (SMILES): O=C(NCCCCc1ccccc1)n1cc(-c2cccnc2)oc1=O
InChIKey: PSROBSVSBBVUAY-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.38, ALogP 3.08, HBA 5, HBD 1, PSA 77.13, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: RWBNFPBGYVCBKJ-GATIQJEBSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 3300.88
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)N2CCc3c2cccc3N(CC(=O)NS(=O)(=O)c2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: AUQPWBNUHNHAOU-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 861.03, ALogP 5.25, HBA 11, HBD 2, PSA 185.56, QED 0.15
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C#N)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: JZWWXZZALUYFOO-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 554.59, ALogP 3.38, HBA 9, HBD 2, PSA 151.53, QED 0.38
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1cccc(C)c1NC(=O)N2
InChIKey: CQQMBQFRNMNFFJ-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 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 445.53, ALogP 3.91, HBA 7, HBD 3, PSA 94.65, QED 0.56
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)CC2(N)CCCC2)c1
InChIKey: QCTDTIWEDRKMJK-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.62, ALogP 4.47, HBA 7, HBD 2, PSA 97.27, QED 0.42
Compound (SMILES): CN(CCCCCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1ccc(O)cc1
InChIKey: XHCPAGFZZDPSMR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 475.59, ALogP 6.21, HBA 6, HBD 2, PSA 83.14, QED 0.19
Compound (SMILES): Fc1ccc(COc2nc3ccccc3s2)cc1
InChIKey: IWQWSRKRYKFJRG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 259.31, ALogP 4.01, HBA 3, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CC(Nc1cc(C)nc3nc(C(C)(F)F)nn13)CC2
InChIKey: UXWIWOAVBAZMCB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His6-tagged human DHODH expressed in Escherichia coli BL21 using L-DHO as substrate and CoQ as co-substrate by DCIP dye based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.41, ALogP 3.52, HBA 6, HBD 1, PSA 64.34, QED 0.76
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2cnccc2C(=O)O)cc1)c1ccccc1
InChIKey: LJFUHCSHHFCGQQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 388.47, ALogP 5.17, HBA 3, HBD 1, PSA 70.5, QED 0.58
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)NCc1ccccn1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: GWLDIRLPGVXBJK-UPVQGACJSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 523.58, ALogP 4.08, HBA 6, HBD 2, PSA 100.36, QED 0.48
Compound (SMILES): Cc1ccc(Oc2nc(NC(=O)C(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)cc1
InChIKey: POPWRJFPMPJOQV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 447.47, ALogP 4.67, HBA 6, HBD 3, PSA 117.62, QED 0.38
Compound (SMILES): C/C(=C\COc1ccccc1Cc1c(-c2ccc(-c3ccco3)cc2)noc1C)CCC(=O)O
InChIKey: CCRFXCIVRWOSHA-XDJHFCHBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 457.53, ALogP 6.69, HBA 5, HBD 1, PSA 85.7, QED 0.27
Compound (SMILES): COc1ccc(Sc2c[nH]c3ccc(Cl)cc23)cc1
InChIKey: AMBBFFGJDAEUCN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 incubated for 60 mins in presence of L-tryptophan by HPLC analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.79, ALogP 4.98, HBA 2, HBD 1, PSA 25.02, QED 0.74