lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3n2)c1
InChIKey: INGYULKXTYDSAQ-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 369.43, ALogP 3.62, HBA 5, HBD 2, PSA 86.38, QED 0.51
Compound (SMILES): CN(C)[C@@H]1CCN(c2nc3ncc(Cl)cc3n3cnnc23)C1
InChIKey: YPTSSSOPRLTPQF-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 317.78, ALogP 1.47, HBA 7, HBD 0, PSA 62.45, QED 0.71
Compound (SMILES): Clc1ccc2c(N3CCCCCC3)ccnc2c1
InChIKey: ZGRULMSCEKAODW-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human CKalpha1 assessed as dissociation constant by spectroflurometry
Measurement: Kd = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 260.77, ALogP 4.27, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: AQMYHUHZQYKIDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 311.38, ALogP 2.96, HBA 4, HBD 1, PSA 58.41, QED 0.66
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCOCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: YHRZIVOLPILVOW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 491.62, ALogP 4.88, HBA 10, HBD 1, PSA 91.91, QED 0.41
Compound (SMILES): CC(C)Oc1ccccc1-c1c(C(N)=O)[nH]c2cc(F)c(Cl)cc12
InChIKey: CNUHFUPIGPUPON-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 346.79, ALogP 4.51, HBA 2, HBD 2, PSA 68.11, QED 0.73
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3cccnc3)nc2n1C1CCCC1
InChIKey: ZAKJTLHOYSCJGB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 350.43, ALogP 3.39, HBA 6, HBD 1, PSA 75.94, QED 0.78
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
InChIKey: ZWXJOCCCFUPNBD-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.4, ALogP 3.61, HBA 6, HBD 1, PSA 115.61, QED 0.39
Compound (SMILES): c1nc(NCC2CC2)cc2c1ncn2CC1CC1
InChIKey: GFWITVCRRGEWNL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 242.33, ALogP 2.66, HBA 4, HBD 1, PSA 42.74, QED 0.88
Compound (SMILES): C=CS(=O)(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c1C
InChIKey: RFMPRQHYRZZWNZ-QAIWHXNASA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 490.59, ALogP 4.5, HBA 4, HBD 4, PSA 120.16, QED 0.36
Compound (SMILES): CCCCCn1cc(-c2cccnc2)nc1N.Cl
InChIKey: YEMIXNAAOWWEFO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 21310 nM (pChEMBL 4.670000076293945)
Descriptors: MW 230.32, ALogP 2.72, HBA 4, HBD 1, PSA 56.73, QED 0.8
Compound (SMILES): CC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: SFURQBPBEMKOCL-JEUSNYKRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 911.04, ALogP 0.43, HBA 13, HBD 9, PSA 330.97, QED 0.03
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NCC3CC3)c2[nH]c1=O
InChIKey: VHNYUZDSCQQUEB-HUUCEWRRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 355.44, ALogP 1.15, HBA 5, HBD 4, PSA 98.91, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2cc(=O)oc3cc(OC)ccc23)cc1
InChIKey: WUDLWRQUJXERNV-XZWHSSHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 622.74, ALogP 3.79, HBA 8, HBD 2, PSA 135.38, QED 0.2
Compound (SMILES): Cc1ccc(-c2cnc(C[C@H]3CCNC3)nc2-c2ccc(C#N)cc2)cc1
InChIKey: NYZDKAOVNFYTJM-GOSISDBHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of cell differentiation by measuring CD11b expression incubated for 96 hrs by FACS assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 354.46, ALogP 4.14, HBA 4, HBD 1, PSA 61.6, QED 0.76
Compound (SMILES): FC(F)n1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
InChIKey: PGVLOHBGJFPPRB-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.44, ALogP 5.07, HBA 6, HBD 3, PSA 83.45, QED 0.35
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(Cc2ccc(F)cc2)CC1
InChIKey: FJUJUPIVCGBPFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat liver membranes incubated for 60 mins in presence of [3H]DTG by radioactivity method
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 317.38, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4cccc(O)c4)cc23)c1F
InChIKey: OOZPHPMHPAZKHQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 472.47, ALogP 3.99, HBA 6, HBD 3, PSA 125.04, QED 0.35
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5CCN(C)CC5)cc4)ccn23)c2ncnn2c1
InChIKey: FNTYRAXABZFGFA-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.52, ALogP 3.77, HBA 7, HBD 0, PSA 53.97, QED 0.44
Compound (SMILES): CC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VHCUGOGGIFJQPP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 DNA as substrate incubated for 45 mins by agarose gel electrophoresis method
Measurement: IC50 = 18070 nM (pChEMBL 4.739999771118164)
Descriptors: MW 504.57, ALogP 2.78, HBA 7, HBD 2, PSA 142.59, QED 0.65
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIKey: LJPFQRZFSXXCHM-QHCPKHFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 469.55, ALogP 3.16, HBA 6, HBD 1, PSA 99.49, QED 0.46
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCO[C@H](c2ccnc3ncnn23)C1
InChIKey: WPSLCOONQPYISI-AWEZNQCLSA-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 369.45, ALogP 2.28, HBA 7, HBD 0, PSA 72.62, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(OC)cc4n3)C2)cc1
InChIKey: ADHABGMDGASWTO-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 3.09, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): O=C(O)CCc1nc(N2CC3(COC3)C2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: LOROVHBHFQSRDY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 11690 nM (pChEMBL 4.929999828338623)
Descriptors: MW 423.49, ALogP 3.4, HBA 6, HBD 2, PSA 91.76, QED 0.63
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(NC3CCCC3)n2)C1
InChIKey: HOFCNBHDNZFLGZ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.58, ALogP 4.19, HBA 5, HBD 3, PSA 94.56, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccc(-c4ccc(C(F)(F)F)nc4)cc3)CC2)cc1
InChIKey: VPZPSTHUSDFUKN-IZLXSDGUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 552.64, ALogP 5.68, HBA 5, HBD 3, PSA 77.49, QED 0.22
Compound (SMILES): CCOP(=O)(OCC)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: HAIXNLOEHLYSBV-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.46, ALogP 4.7, HBA 7, HBD 3, PSA 101.16, QED 0.39
Compound (SMILES): Fc1ccccc1Cc1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: WTOUTWLHQLMREW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type N-terminal NH-tagged and avi-tagged dephosphorylated human c-MET (956 to 1390 residues) expressed in Sf21 cells using poly (Glu,Tyr) and ATP as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 375.45, ALogP 4.08, HBA 4, HBD 2, PSA 58.53, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(SCCc3ccccc3)nc3[nH]ncc23)c1
InChIKey: QFHWHCSMNRMYLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H1 as substrate in presence of [gamma33P]ATP
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 392.44, ALogP 4.34, HBA 7, HBD 2, PSA 109.63, QED 0.21
Compound (SMILES): Oc1c(C(c2ccc(F)cc2)N2CCCCC2)ccc2c1CCC2
InChIKey: PUJDQZLKNOZWLN-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.43, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)cc(C)c2o1
InChIKey: UWWIGOJLOPXCJZ-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) by ELISA
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 440.54, ALogP 6.22, HBA 4, HBD 1, PSA 66.57, QED 0.4
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C
InChIKey: GHSQSUDIFXYFKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 423.42, ALogP 2.32, HBA 8, HBD 2, PSA 109.92, QED 0.67
Compound (SMILES): C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2cc3ccccn3n2)n1
InChIKey: GSYUZRLLPWNNAL-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 378.4, ALogP 2.19, HBA 8, HBD 3, PSA 122.26, QED 0.49
Compound (SMILES): CN1CC2(CCN(CCc3ccccc3)CC2)OC(c2ccccc2)C1=O
InChIKey: ALMZJEZKZKZSND-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 364.49, ALogP 3.29, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): N#Cc1cc(C(=O)N2CCc3ccccc32)cc(I)c1O
InChIKey: NQTKJLHIUMYJQF-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 390.18, ALogP 3.07, HBA 3, HBD 1, PSA 64.33, QED 0.76
Compound (SMILES): Br.CC1(C)N=C(N)N=C(N)N1OCCSc1ccc(Cl)cc1
InChIKey: BZFOMLWDRGQBKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.84, ALogP 2.04, HBA 7, HBD 2, PSA 89.23, QED 0.64
Compound (SMILES): Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N(C)CCO)n1
InChIKey: NWJGALOCPDSVPZ-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.46, ALogP 2.12, HBA 6, HBD 1, PSA 65.38, QED 0.87
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: HPKJGHVHQWJOOT-ZJOUEHCJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease expressed in Escherichia coli using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured every 30 sec for 10 mins by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.56, ALogP 2.45, HBA 4, HBD 4, PSA 120.16, QED 0.44
Compound (SMILES): Cc1cc(O[C@H]2CC[C@H](C(C)(C)C)CC2)c(CN2CC(C(=O)O)C2)c2ccccc12
InChIKey: VJHXHPKCFVEDBI-MXVIHJGJSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 409.57, ALogP 5.65, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(NC(=O)Nc3cccc(C(=O)O)c3)cc2)c1
InChIKey: PLCWPBSECRRKQV-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 4.59, HBA 3, HBD 4, PSA 107.53, QED 0.51
Compound (SMILES): Cc1cc2nc(NC3CC3)c(N3CCN(Cc4ccc(OC(F)F)cc4F)CC3)nc2cn1
InChIKey: SJTKDNRPKOEMBF-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 = 446.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 458.49, ALogP 3.97, HBA 7, HBD 1, PSA 66.41, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4ccc(F)cc4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: NSCAVLRTLLBQEU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.47, ALogP 4.09, HBA 7, HBD 3, PSA 143.43, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CCc1ccc(O)cc1)C(N)=O
InChIKey: WNYOHGUVYWFXPI-ACRUOGEOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 546.67, ALogP -0.84, HBA 7, HBD 8, PSA 229.75, QED 0.07
Compound (SMILES): Cc1cccc(C)c1NC(=O)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: GVERZIOZCUIDLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.44, ALogP 3.08, HBA 5, HBD 3, PSA 98.83, QED 0.66
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: IGNHIECBXXHFPK-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 546.68, ALogP 3.22, HBA 11, HBD 2, PSA 116.57, QED 0.46
Compound (SMILES): O=c1ccc2ccc(OCCCCn3cc(Cn4nc5ccccc5n4)nn3)cc2o1
InChIKey: RQGRLYYDJBPFAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 5436 nM (pChEMBL 5.260000228881836)
Descriptors: MW 416.44, ALogP 3.04, HBA 9, HBD 0, PSA 100.86, QED 0.28
Compound (SMILES): Cc1cccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c1
InChIKey: FCARKCKFOBGCNN-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 31460 nM (pChEMBL 4.5)
Descriptors: MW 253.26, ALogP 3.45, HBA 3, HBD 1, PSA 71.82, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)ccc1OC
InChIKey: QOYUAWCDCRWZSW-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 507.55, ALogP 4.04, HBA 7, HBD 2, PSA 117.51, QED 0.34
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(Cl)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCCCC4)cs3)ccc21
InChIKey: WELGHXJXCHYQCW-WGSLGHPRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 654.19, ALogP 8.8, HBA 9, HBD 1, PSA 82.13, QED 0.13
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)c1
InChIKey: LCCPCUUPIJJMAO-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 476.52, ALogP 6.32, HBA 4, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): C[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: DWPITEDBCBAYRP-KJAPDMNUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Biochemical Assay: Assay Reaction ConditionsAssay Volume: 70 μlReaction Volume: 50 μlCD73: 0.3208 nMAMP: 15 μMAssay Buffer: 25 mM Tris-HCL, pH 7.4, 0.01% Brij-35, 0.01% BSA, 5 mM MgCl2Assay Procedure:Used 384 clear plate.Made dose titration of testing compounds in assay buffer, 10 points ½ log titrations in duplicates starting at 100 μM.Added 25 μl of CD73 to each well for a final concentration of 320 pM.Incubated at RT for 15 min.Added 25 μl of AMP to each well for a final concentration of 15 μM.Incubated at RT for 10 min.Added 10 μl of Malachite Green Reagent A, incubate at RT for 10 min.Added 10 of Malachite Green Reagent B, incubate at RT for 45 min.Read the Absorbance on Envision plate reader using excitation filter: Cy5 620 nM.The ability of the compounds disclosed herein to inhibit CD73 activity was quantified and the respective IC50 values were determined.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 507.87, ALogP 0.36, HBA 11, HBD 6, PSA 192.31, QED 0.21
Compound (SMILES): C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: LWQQLNNNIPYSNX-GMGGYIQASA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 412.61, ALogP 5.09, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1ccsc1
InChIKey: REOTWLIRJFJPMD-WEVVVXLNSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 242.34, ALogP 4.12, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: QCJLUUHDCHERPR-POOFHORHSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 2306.67
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCc3ccccc3)n2)C1
InChIKey: JPRMFIAJBISORH-FQEVSTJZSA-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 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 451.57, ALogP 4.41, HBA 5, HBD 2, PSA 91.76, QED 0.62
Compound (SMILES): CN1CCN(CCCN2C(=O)c3ccccc3/C=C\c3ccccc32)CC1
InChIKey: GRZVXITWIIKNCX-QXMHVHEDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 361.49, ALogP 3.45, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CC(C)c1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2cc1N1CCN(C)CC1
InChIKey: YTSQDQMEPSWWAH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 441.58, ALogP 4.96, HBA 5, HBD 1, PSA 68.06, QED 0.49
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1
InChIKey: FSJGFYIBZOXTAU-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.55, ALogP 2.71, HBA 7, HBD 2, PSA 121.36, QED 0.57
Compound (SMILES): O=C(O)CN1CC(=O)Oc2c(/C=C/c3ccccc3)cccc21
InChIKey: SQKVLCOTFDSXBV-MDZDMXLPSA-N
Target: Aldo-keto reductase family 1 member B7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5RJP0
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 4 mins at 37 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 2812 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.32, ALogP 2.67, HBA 4, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4cc5c(N6CCCCC6)nccc5[nH]4)n[nH]c3cn2)c1)C1CCC1
InChIKey: XBTIYCBDXXSEQE-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 492.59, ALogP 5.29, HBA 6, HBD 3, PSA 115.48, QED 0.31
Compound (SMILES): Cn1c(=O)oc2cc(NC(=O)CCN3CCN(Cc4ccc(F)cc4)CC3)ccc21
InChIKey: RXQXOVMYFASKKD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 412.47, ALogP 2.42, HBA 6, HBD 1, PSA 70.72, QED 0.67
Compound (SMILES): COc1cc(OC)c2c(N3CCC(F)(F)CC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: XSGDZRYWZUORFU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 186.1 nM (pChEMBL 6.730000019073486)
Descriptors: MW 558.63, ALogP 5.61, HBA 8, HBD 2, PSA 106.04, QED 0.18
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1ccc2[nH]nc(/C=C/c3ccccn3)c2c1
InChIKey: BLIZGFRNWCLCQF-FNORWQNLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.37, ALogP 4.66, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): CCOc1ccc(CN2c3nc(Nc4ccc(C(=O)NN5CCN(C)CC5)cc4OC)ncc3-n3cnnc3[C@H]2CC)cc1
InChIKey: MERYXOYVDBUNKA-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 2575 nM (pChEMBL 5.590000152587891)
Descriptors: MW 598.71, ALogP 3.57, HBA 12, HBD 2, PSA 125.8, QED 0.28
Compound (SMILES): FC(F)(F)Oc1ccc(CCCCN2CCn3c(nc4ccccc43)C2)cc1
InChIKey: YPFQCHZWBKWHGW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 389.42, ALogP 4.77, HBA 4, HBD 0, PSA 30.29, QED 0.57
Compound (SMILES): CCCCCn1cc(-c2ccccc2C(=O)OC)nc1N.Cl
InChIKey: SRKVENHQJHJWNN-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 287.36, ALogP 3.11, HBA 5, HBD 1, PSA 70.14, QED 0.65
Compound (SMILES): N#CC1=C(c2cccs2)NC(SCc2cccc(CC(=O)O)c2)NC1=O
InChIKey: OVFSODMEEKDHLJ-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of ACMSD (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.47, ALogP 2.55, HBA 6, HBD 3, PSA 102.22, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(Sc3c[nH]c4ccccc34)cc(N3CCCCC3)n2)cc1
InChIKey: SBXCAEQMTSSNJK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 474.59, ALogP 5.75, HBA 6, HBD 3, PSA 95.17, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1
InChIKey: QIBUCIJBAGYNNV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
InChIKey: JDLIVVHDSGFJIL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using poly (Glu, Tyr)4:1 as substrate incubated for 20 mins followed by [33P]-ATP addition and measured after 120 mins by radiometric hotspot assay
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 456.5, ALogP 4.99, HBA 6, HBD 3, PSA 105.34, QED 0.25
Compound (SMILES): CCC(=O)N(CCCN1CCC(Cc2ccccc2)CC1)c1ccc(OC)cc1
InChIKey: CHANUIZMJBMTFD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 394.56, ALogP 4.78, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc(-c3c(C)noc3C)ccc2C)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: NGXDNXOCJNLMNJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaScreen assay relative to control
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 518.6, ALogP 4.87, HBA 9, HBD 0, PSA 108.7, QED 0.32
Compound (SMILES): COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cc([C@H](CC(=O)O)C4CC4)ccn3)CC2)c1
InChIKey: VVRXREQIOCYUKN-SSEXGKCCSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 614.79, ALogP 6.75, HBA 7, HBD 1, PSA 105.09, QED 0.24
Compound (SMILES): CCCCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: IBILCWJZJOHMEZ-NDEPHWFRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 558.73, ALogP 4.76, HBA 6, HBD 4, PSA 131.14, QED 0.22
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NO)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: BWRFQNITTBVUMD-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 434.43, ALogP 1.51, HBA 7, HBD 3, PSA 158.95, QED 0.35
Compound (SMILES): Cc1cc(CN2C[C@@H](O)CC2=O)c(OCc2cncc(C#N)c2)cc1NCc1cccc(-c2ccccc2)c1C
InChIKey: URZORILSYZIEEL-LJAQVGFWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 1334 nM (pChEMBL 5.880000114440918)
Descriptors: MW 532.64, ALogP 5.52, HBA 6, HBD 2, PSA 98.48, QED 0.29
Compound (SMILES): NC(=O)C(SCc1c(F)cccc1F)C1CCCC1
InChIKey: LIBCZBDPDGAIRX-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 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 285.36, ALogP 3.24, HBA 2, HBD 1, PSA 43.09, QED 0.9
Compound (SMILES): [N-]=[N+]=Nc1cc(-c2ccco2)nn1-c1ccc(C(=O)O)cc1
InChIKey: MWYATBUXLGWSNP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of recombinant ovine COX1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 295.26, ALogP 3.77, HBA 5, HBD 1, PSA 117.02, QED 0.45
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: ZYILDTWBSDDXCD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 4189 nM (pChEMBL 5.380000114440918)
Descriptors: MW 501.53, ALogP 2.03, HBA 9, HBD 3, PSA 167.47, QED 0.33
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ncc(C(F)(F)F)cc2Cl)n1
InChIKey: SZMOWGILEHUXQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 418.85, ALogP 3.74, HBA 5, HBD 2, PSA 80.04, QED 0.79
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)Cc2c-3noc2-c2noc(-c3ccccc3)c2C(F)(F)F)C1
InChIKey: AKIDTLCTKBRPRC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 481.43, ALogP 5.1, HBA 6, HBD 1, PSA 92.6, QED 0.37
Compound (SMILES): Cc1ccc([C@@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@]23CSc2ccccc2C3=O)cc1
InChIKey: XRLYOLGNUKIZDF-WXVAWEFUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 453.56, ALogP 4.82, HBA 5, HBD 0, PSA 54.45, QED 0.49
Compound (SMILES): O=C(O)CCCc1cn(CCCCN2CCN(c3ccccc3Cl)CC2)c2ccccc12
InChIKey: MCZZODFVQRRXCY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha1A receptor transfected in HEK293 cells co-transfected with Galpha16 assessed as reduction in intracellular calcium release incubated for 40 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.01, ALogP 5.3, HBA 4, HBD 1, PSA 48.71, QED 0.42
Compound (SMILES): COC(=O)c1ccc(Br)cc1NC(=O)c1cc(=O)c2ccccc2o1
InChIKey: ILMMPTNONXIIHA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 in human MCF7/Topo cells assessed as accumulation of substrate Hoechst 33345 stain measured after 2 hrs by fluorometric microplate reader assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.2, ALogP 3.59, HBA 5, HBD 1, PSA 85.61, QED 0.68
Compound (SMILES): COc1cccc(CNC(=O)c2ccc3c(c2)OCc2cnccc2-3)c1
InChIKey: SIKMVWPMDNIKAY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 346.39, ALogP 3.58, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): C#CCOP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: ZYHYAZACJLKIJM-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of degradation of Flag-tagged human HMGCR-dCat-ELuc membrane domain (1 to 499 residues) expressed in HEK293 cells assessed as reduction in HMGCR-dCat-Eluc protein level after 4 hrs by luciferase reporter assay
Measurement: EC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 543.62, ALogP 7.86, HBA 7, HBD 0, PSA 83.95, QED 0.2
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)c1)c1cccc(F)c1
InChIKey: YHKFINANPKLBEQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.39, ALogP 3.75, HBA 6, HBD 1, PSA 115.61, QED 0.37
Compound (SMILES): COc1ccc(Cn2c(CCN3CCOCC3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)cc1
InChIKey: HYTSWLBRBXHFHG-YBQPEQHKSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 715.86, ALogP 3.88, HBA 10, HBD 3, PSA 153.43, QED 0.11
Compound (SMILES): CN1CCCCC1CCN1c2c(Cl)cc(Cl)cc2Sc2cc(Cl)cc(Cl)c21.Cl
InChIKey: SSSRLBHGILGLTG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human D2 receptor (unknown origin) expressed in HEK293 cell membranes
Measurement: Ki = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 462.27, ALogP 7.78, HBA 3, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): O=C(NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12)C1CCNCC1
InChIKey: QYWNDJFLOZNZMQ-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 = 44010 nM (pChEMBL 4.360000133514404)
Descriptors: MW 404.47, ALogP 1.35, HBA 7, HBD 3, PSA 96.22, QED 0.44
Compound (SMILES): O=C(c1cc(F)ccc1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIKey: FIOLWNKABYNAOW-XYPHTWIQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OXIR
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.42, ALogP 3.95, HBA 6, HBD 1, PSA 83.9, QED 0.6
Compound (SMILES): CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1
InChIKey: PESAWHFVOHIWKH-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.53, ALogP 1.96, HBA 9, HBD 2, PSA 136.81, QED 0.41
Compound (SMILES): Cc1ccc(C)c(NC(=O)Nc2nc(Sc3c[nH]c4ccccc34)cc(N3CCCCC3)n2)c1
InChIKey: JYMMPNKNRUSXFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 472.62, ALogP 6.36, HBA 5, HBD 3, PSA 85.94, QED 0.29
Compound (SMILES): c1ccc(CCOc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1
InChIKey: JBPUTFRSPYXSFQ-UHFFFAOYSA-N
Target: Platelet glycoprotein VI (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCN6
Assay: Binding affinity to recombinant GP6 (unknown origin) at protein to compound ratio of 1 : 1 to 1 : 10 by 2D 15N-1H TROSY-HSQC NMR spectroscopy
Measurement: Kd = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 342.4, ALogP 4.16, HBA 4, HBD 1, PSA 63.69, QED 0.57
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: KEWSSFSLZFTZRZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.42, ALogP 2.27, HBA 4, HBD 2, PSA 90.98, QED 0.77
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2CC3CCC(C2)N3C)n1
InChIKey: CDEQFDSQRKTMBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human PBMC assessed as inhibition of SLP76 phosphorylation by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.51, ALogP 3.91, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(O)COC(C)(C)C)CC3)nc12
InChIKey: ZYBJFEVUVOJYBE-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in SFT accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 474.55, ALogP 2.97, HBA 7, HBD 2, PSA 77.93, QED 0.67
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3n2)c1
InChIKey: URGBIUCKHXCQQH-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.51, ALogP 4.84, HBA 7, HBD 3, PSA 120.95, QED 0.35