lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3C(=O)O)nc3ccccc32)c1
InChIKey: UANCOTCUMRIHJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 21340 nM (pChEMBL 4.670000076293945)
Descriptors: MW 495.58, ALogP 4.32, HBA 7, HBD 2, PSA 118.36, QED 0.37
Compound (SMILES): CC[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: BDJMZPXZINZAPY-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 314.84, ALogP 4.71, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5c(S(=O)(=O)[O-])cccc5c4S(=O)(=O)[O-])n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc3c(S(=O)(=O)[O-])cccc3c2S(=O)(=O)[O-])n(C)c1.[Na+].[Na+].[Na+].[Na+]
InChIKey: XVAHCYDPBICPHR-UHFFFAOYSA-J
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) assessed as reduction in AGA*IA cleavage after 3 hrs by WST1 dye based colorimetric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1121.14
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(CO)cc2)CC1
InChIKey: CCKSFKOAEUXOBY-RZDIXWSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.42, ALogP 4.59, HBA 4, HBD 3, PSA 79.82, QED 0.63
Compound (SMILES): COc1ccc(F)cc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: ZBJGREHWROGYRW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.5, ALogP 4.44, HBA 8, HBD 2, PSA 119.24, QED 0.41
Compound (SMILES): CC(CCCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)C(=O)O
InChIKey: HASKDUVBSFNKIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of yeast GAL4 DNA binding domain-fused PPARdelta LBD (unknown origin) expressed in CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 435.52, ALogP 5.49, HBA 4, HBD 1, PSA 79.98, QED 0.4
Compound (SMILES): c1cnc(NC2CCOCC2)nc1
InChIKey: MPHWXORUAMKZIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 179.22, ALogP 1.07, HBA 4, HBD 1, PSA 47.04, QED 0.74
Compound (SMILES): C[C@]12O[C@H](C[C@@H](N)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: ZTXLQQYIZJOJCW-MCNPSASJSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 438.49, ALogP 3.44, HBA 6, HBD 3, PSA 94.44, QED 0.35
Compound (SMILES): CCOCCn1nc(C(=O)NC)c2nc(N3CCNCC3)nc(Nc3cc(C)ccn3)c21
InChIKey: HRCIYAUETQRQSF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 439.52, ALogP 1.08, HBA 10, HBD 3, PSA 122.12, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: DOHGVMFXZCLSKE-GMTZLDTASA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHR7
Assay: Inhibition of mouse His-tagged IDE (42 to 1019 residues) using fluorophore/quencher-tagged RPPGFSAFK(Dnp)-OH peptide as substrate preincubated for 10 mins followed by substrate addition measured over 5 mins by TR-FRET assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1518.78
Compound (SMILES): CC1CC(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIKey: AWLUNBKNRADLNR-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 358.39, ALogP 3.3, HBA 3, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): CN(Cc1ccccc1OCC(=O)NCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIKey: QTYMMVNPIKJXTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPARdelta LBD expressed in CHO-K1 cells by beta galactosidase enzyme fragment complement based fluorescence assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.46, ALogP 3.19, HBA 5, HBD 2, PSA 109.08, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)CO)C(=O)NC(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](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: SDXCXJSGNAXMSM-BSNGZYJUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1866.25
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(F)cc3)cc2[nH]1)C(C)C
InChIKey: HBWWERPGGKWNQK-CTSHUCBISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.427 nM (pChEMBL 9.369999885559082)
Descriptors: MW 850.01, ALogP 7.75, HBA 9, HBD 4, PSA 177.88, QED 0.1
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CCCC(N)=O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: POWOQNDIFDOLDW-HSZRJFAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 503.62
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(C(=O)O)c2OC)cc1OC
InChIKey: GAYXEWXTWCQIEF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of His-tagged human APE1 expressed in Escherichia coli M15 assessed as reduction in cleavage of 26 mer substrate to 13 mer products pre-incubated for 30 mins before substrate addition for 15 mins using 5' end [32P] AP site containing 26 mer oligonucleotide by polyacrylamide gel electrophoresis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 345.35, ALogP 2.34, HBA 5, HBD 2, PSA 94.09, QED 0.8
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=NN1CCCCC1
InChIKey: VWSJKLQTNLBCHR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 308.18, ALogP 2.59, HBA 3, HBD 1, PSA 44.7, QED 0.87
Compound (SMILES): CC(C)CC(N)P(=O)(O)C(=O)N[C@H](CC(C)C)C(=O)O
InChIKey: DAMWIDFVIJLVBK-YHMJZVADSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of LAP (unknown origin)
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 308.31, ALogP 1.8, HBA 4, HBD 4, PSA 129.72, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(=O)Nc1c(ncnc1Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc1)N2
InChIKey: QOAIVTZJYQOINF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.56, ALogP 5.09, HBA 9, HBD 4, PSA 152.8, QED 0.21
Compound (SMILES): C=C(CCC=C(C)C)C(O)Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)ccc3oc12
InChIKey: ITBYKCNYFABTPS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.56, ALogP 5.78, HBA 6, HBD 4, PSA 111.13, QED 0.25
Compound (SMILES): COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: GCYIGMXOIWJGBU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 448.96, ALogP 4.96, HBA 6, HBD 3, PSA 92.09, QED 0.4
Compound (SMILES): CN1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4ccsc4)c3n2)CC1
InChIKey: TXHRKABYNWQHJB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 481.54, ALogP 3.4, HBA 9, HBD 2, PSA 90.79, QED 0.4
Compound (SMILES): CCCCCCCCCCCCn1cc(CO[C@H](CP(=O)(O)OCCCN(Cc2ccc(-c3ccccc3)cc2)Cc2ccc(-c3ccccc3)cc2)C(=O)OCC)nn1
InChIKey: VWWYZXXLJLSHQI-QSCHNALKSA-N
Target: Penicillin-binding protein 1B (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: G1C7A4
Assay: Inhibition of Acinetobacter baumannii PBP1b transglycosylase activity using NBD-lipid 2 as substrate after 2 hrs by muramidase enzyme coupled HPLC analysis
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 837.05, ALogP 11.28, HBA 9, HBD 1, PSA 116.01, QED 0.03
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N1C(=O)S/C(=C\c2ccc(O)cc2)C1=O
InChIKey: SMDUHNYGGBJADL-OEMOTLHWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 335.38, ALogP 2.93, HBA 5, HBD 2, PSA 94.91, QED 0.8
Compound (SMILES): CCC1(C)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: GLHLUQHSURPDFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.36, ALogP 3.09, HBA 4, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C)nc4ccccc34)c12
InChIKey: QNOGCBGJHNBSCD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 449.51, ALogP 6.22, HBA 6, HBD 1, PSA 89.72, QED 0.34
Compound (SMILES): COCCCN1CC2C(CNC(=O)c3cccn4cc(C(C)C)nc34)C2C1
InChIKey: VRFDUPUIVSYUKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 370.5, ALogP 2.4, HBA 5, HBD 1, PSA 58.87, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ZHYGWCVMUOCJLZ-HROUCQSLSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1517.83
Compound (SMILES): CN1CC[C@@](O)(C#Cc2ccnc(-n3ccc(C(N)=O)n3)c2)C1=O
InChIKey: GWFPIZIGIZUHPF-INIZCTEOSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in HEK293 cells harboring NFkB-Luc assessed as reduction in NFkB signal after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.33, ALogP -0.69, HBA 6, HBD 2, PSA 114.34, QED 0.71
Compound (SMILES): O=C(O)CCC(=O)N(C1CCC1)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@@H]21
InChIKey: NAACBWMWPBYNDN-KJOQGJGQSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 530.54, ALogP 5.7, HBA 4, HBD 1, PSA 87.15, QED 0.5
Compound (SMILES): Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NC(C)C(=O)NC(C)C(=O)[O-])C(=O)C(O)=C3C(C)C)/C(=C/NC(C)C(=O)NC(C)C(=O)[O-])C(=O)C(O)=C2C(C)C.[Na+].[Na+]
InChIKey: FBXIXJCMRQXWAC-WDIPPNTKSA-L
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 3B gp41-induced cell-cell fusion between viral protein expressing human H9 cells and MT-2 target cells assessed as number of syncytia formation treated for 2 hrs measured after 6 hrs
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 802.88, ALogP 4.21, HBA 12, HBD 10, PSA 271.92, QED 0.13
Compound (SMILES): CC(Oc1ccc(C#N)cc1)C(=O)OCc1cc(-c2cccs2)on1
InChIKey: UZZVNQUABWCEDS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of human USP2a (258 to 605 residues) expressed in Escherichia coli BL21(DE3) using Ub-AMC as substrate incubated for 30 mins measured at 30 secs interval by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.39, ALogP 3.79, HBA 7, HBD 0, PSA 85.35, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)S2)c1
InChIKey: UASJJMJCPSGEMY-YPKPFQOOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 884.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.44, ALogP 1.46, HBA 8, HBD 3, PSA 173.86, QED 0.36
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2cccc(C)c2)CC1C
InChIKey: UWLWILQQYQIPPS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.4, ALogP 3.76, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=S(=O)(Oc1ccc(/C=C/c2ccccc2)cc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: JUSSRAFAXFTZRJ-VOTSOKGWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 40.77 nM (pChEMBL 7.389999866485596)
Descriptors: MW 538.62, ALogP 6.13, HBA 6, HBD 2, PSA 93.06, QED 0.22
Compound (SMILES): Cc1sc(C(=O)NCc2cccc(C(F)(F)F)c2)c2c1[C@@H]1[C@H](C2)C1(C)C
InChIKey: FMQVPNGZFBGFFN-HOCLYGCPSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 379.45, ALogP 5.3, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OCCO)c1
InChIKey: CDQMJQBQACODEJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.48, ALogP 4.58, HBA 5, HBD 3, PSA 83.58, QED 0.35
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(Br)c2)CC1)c1cccc(Cl)c1
InChIKey: ZBNVYFQLRPBHJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 473.82, ALogP 3.92, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3c(Cl)cccc32)c1
InChIKey: DKGLEDSJDQHPME-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 608.02, ALogP 5.03, HBA 5, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): CN1CCN(c2cc(CN(CCCCNC(=O)OC(C)(C)C)C3CCCc4cccnc43)ncn2)CC1
InChIKey: NTBMKKAGZYVRGZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 509.7, ALogP 3.81, HBA 8, HBD 1, PSA 86.72, QED 0.51
Compound (SMILES): COc1cccc(-c2nc(C)c(COc3ccc(C(=O)O)cc3)o2)c1
InChIKey: WLLPOQTXQFZNGT-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 339.35, ALogP 3.94, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(C[C@@H](O)c3ccc(-n4cccn4)cc3)c([N+](=O)[O-])c2)cn1
InChIKey: TZPKWRMAZWAGJN-OAQYLSRUSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.42, ALogP 3.46, HBA 7, HBD 1, PSA 99.01, QED 0.4
Compound (SMILES): Cc1cc(C)c(OCCOCCN2CCN(CCc3ccccc3)CC2)c(C)c1.Cl.Cl
InChIKey: CMFIQOOGQZGPGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cells cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 396.58, ALogP 3.87, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: IRQCYRYDKBNENJ-AFUMVMLFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 467.93, ALogP 3.92, HBA 5, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): Cc1oc2c(c1C(=O)OCCCO)C(=O)c1ncccc1C2=O
InChIKey: KAXKCXYYCZTPFK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 315.28, ALogP 1.3, HBA 7, HBD 1, PSA 106.7, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=S)Nc1ccc(C2=C3C=CC(O)=CC3Oc3cc(O)ccc32)c(C(=O)O)c1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)O
InChIKey: HXZKYDZOYPSAOW-CYORGSIPSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Binding affinity to G9a (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1980.24
Compound (SMILES): COCCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: BCNCPSDKLRPTET-RDGATRHJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.62, ALogP 2.53, HBA 6, HBD 2, PSA 52.66, QED 0.7
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)N(C)c1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2F)c1
InChIKey: BUNRFGAUXXGYQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 612.77, ALogP 3.87, HBA 9, HBD 0, PSA 91.34, QED 0.38
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: FKWBPFZLNZBTPN-ROUUACIJSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.4, ALogP 2.66, HBA 5, HBD 4, PSA 138.95, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CCO)cc1
InChIKey: PHKYJIORMBYNFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 280.21
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](NC(=O)c4ccncc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: LEMJHJWEWMEGFV-RZSQPIHOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]BNtxA from mouse KOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 403.48, ALogP 2.33, HBA 5, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cn1
InChIKey: ZDLQELFFSGCMII-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 9.77 nM (pChEMBL 8.010000228881836)
Descriptors: MW 460.84, ALogP 6.19, HBA 3, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)c1
InChIKey: QAODNBXSDBLNTQ-HNNXBMFYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 437.32, ALogP 4.01, HBA 5, HBD 1, PSA 87.39, QED 0.73
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(OC(F)(F)F)c3)cc21
InChIKey: ZKTOXNZNHAZRCB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 458.39, ALogP 5.54, HBA 6, HBD 1, PSA 82.81, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc(-c4ccccc4)cc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NIARDQNUDKGRGO-UYTYNIKBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of glycogen by spectrophotometric method
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 383.4, ALogP 0.65, HBA 7, HBD 5, PSA 131.72, QED 0.45
Compound (SMILES): OCc1cnn(-c2ccccc2)n1
InChIKey: FSQUEGQOOFGQGQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced current at holding potential of -60 mV preincubated for 5 mins followed by ATP addition measured after 5 mins by Whole cell patch-clamp analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 175.19, ALogP 0.76, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): CCc1ccc(-c2cc(NC3CCN(C4CC4)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: DATFGAXLCSNDRI-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 518.7, ALogP 5.97, HBA 7, HBD 1, PSA 63, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCNC[C@@H]2Cc2ccccc2)cc1
InChIKey: GRIQMCZUTORETQ-INIZCTEOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 359.45, ALogP 0.99, HBA 4, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C4CCC4)CC3)cc2)c1
InChIKey: OZZKDZOTEKSQCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 578.74, ALogP 3.46, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(COc2cccc(C=O)c2)nn1C
InChIKey: XEIVCDDCSGGZSG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 in human MOLP8 cells assessed as increase in caspase 3/7 activation
Measurement: EC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 573.65, ALogP 7.13, HBA 6, HBD 2, PSA 106.44, QED 0.13
Compound (SMILES): O=C(OCc1ccccc1)N1Cc2ccc(N3CCN(C4CCCC4)CC3)cc2C1
InChIKey: FUWNTUBEOVLTGS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 405.54, ALogP 4.4, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): Cn1c(-c2cccnc2)nc2c(NC3CCCC3)ncnc21
InChIKey: KDIBHOZUSSKCMY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.36, ALogP 2.78, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1
InChIKey: VQNZVGSJHAMMFA-SFTDATJTSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 521.31, ALogP 4.46, HBA 5, HBD 3, PSA 110.88, QED 0.36
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: DDSYMWYFBWUMQR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.52, ALogP 1.96, HBA 7, HBD 3, PSA 96.17, QED 0.61
Compound (SMILES): Clc1cncc(NCCCN2CCN(c3ccccc3)CC2)n1
InChIKey: RUCWOVBWUVMXEY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 2187 nM (pChEMBL 5.659999847412109)
Descriptors: MW 331.85, ALogP 2.75, HBA 5, HBD 1, PSA 44.29, QED 0.82
Compound (SMILES): CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2
InChIKey: DUECEVFEHFYWQB-KNQAVFIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in in human liver microsomes in presence of NADPH regeneration mixture using luciferin IPA-OH substrate by P450-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.45, ALogP 4.3, HBA 4, HBD 2, PSA 81.42, QED 0.53
Compound (SMILES): Cc1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1
InChIKey: QNYTUOCUDVGRCR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 356.43, ALogP 3.92, HBA 6, HBD 0, PSA 73.06, QED 0.71
Compound (SMILES): Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1
InChIKey: RZAMDGBOOPJHJQ-GHTZIAJQSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 442.92, ALogP 4.95, HBA 5, HBD 1, PSA 83.64, QED 0.61
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2ccncc2)o1
InChIKey: UTXAVQIOXKJAGD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.29, ALogP 2.86, HBA 4, HBD 1, PSA 64.94, QED 0.78
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cn1
InChIKey: IZIKWODGAGKQGP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 4.26, HBA 4, HBD 3, PSA 97.11, QED 0.41
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(-c3ccc([N+](=O)[O-])cc3)ccc12
InChIKey: IHIYYBGYWYIXMO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 in LPS/IFN gamma differentiated human THP-1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation for 30 mins by ELISA
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 441.53, ALogP 6.36, HBA 4, HBD 1, PSA 85.13, QED 0.37
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc1
InChIKey: IONMUFZKIJOLDZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.42, ALogP 4.95, HBA 5, HBD 1, PSA 73.58, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)ccc3Cl)cs2)cc1
InChIKey: LZXSHJBVVMKFBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 444.97, ALogP 4.91, HBA 5, HBD 1, PSA 87.03, QED 0.58
Compound (SMILES): Cl.O=C(NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cnc(Cl)c(Cl)c1
InChIKey: UVYXLOOZDBQSQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 10 mins by Ellman's method
Measurement: IC50 = 10.33 nM (pChEMBL 7.989999771118164)
Descriptors: MW 499.49, ALogP 7, HBA 4, HBD 2, PSA 66.91, QED 0.22
Compound (SMILES): Br.O=c1[nH]c2c(c(=O)n1O)C1CCNCC1S2
InChIKey: DVHJXAPRTIWFJQ-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.27, ALogP -0.67, HBA 6, HBD 3, PSA 87.12, QED 0.41
Compound (SMILES): COc1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1
InChIKey: HIBLLKSICIFOKM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): CCC/C(CC)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: HYAFSICDHOBLRM-ATVHPVEESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 318.4, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.46
Compound (SMILES): NC(=O)c1cc2ccc(C(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: PAZIMPXGOOSMCS-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using HDL as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.33, ALogP 3.77, HBA 3, HBD 2, PSA 85.32, QED 0.71
Compound (SMILES): CN(C)Cc1cccc(CN/C=C2/C(=O)NC(=O)c3ccccc32)c1
InChIKey: POOPZHQADYAZTF-LDADJPATSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.41, ALogP 2.15, HBA 4, HBD 2, PSA 61.44, QED 0.65
Compound (SMILES): Cc1c(O)ccc2c(-c3ccc(Cl)cc3)cc(=O)oc12
InChIKey: XOIJMYSTCXJAAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.71, ALogP 4.13, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCOCC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: HGVOGVKCDOMMKJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Biological Assay: The activity of EZH2 enzyme (with A677G mutant or Y641F mutant) was tested by the following method.The method was used to determine the inhibitory effect of the compounds of the present invention on the activity of EZH2-A677G mutant or EZH2-Y641F mutant.1. Experimental Materials and Instruments(1). EZH2-A677G (BPS Bioscience)(2). EZH2-Y641F (BPS Bioscience)(3). Histone H3 biotin labeling (AnaSpec)(4). S-adenosyl methionine (abbreviated as SAM, Sigma)(5). Histone H3K27 Me3 monoclonal antibody (Cisbio)(6). Streptavidin-XL665 (Cisbio)(7). HTRF detection buffer (Cisbio)(8). Multi-functional microplate reader (Tecan)2. Experimental ProcedureEZH2-A677G (or EZH2-Y641F) mutant was diluted to a concentration of 15 ng/μl by using a kinase buffer (5× buffer: 5 mg/ml BSA, 150 mM Tris-Cl, 100 mM MgCl2) and added to a 384-well microtiter plate at 2 μl/well. Histone H3 biotin labeling and S-adenosyl methionine were respectively diluted to 50 nM and 50 μM with a kinase buffer, then added to a 384-well plate at 4 μl/well. The test compound was diluted with a kinase buffer (it was diluted from the highest concentration 30 μM in 10 fold concentration gradient to 7 concentration points), then added to the 384-well microtiter plate at 4 μl/well. The plate was incubated at room temperature for 2 hours. Histone H3K27 Me3 monoclonal antibody and Streptavidin-XL665 were diluted to 30 nM and 500 nM by HTRF detection buffer, then added to the 384-well microplate at 10 l/well and incubated for 1 hour. A well without an EZH2 enzyme and a compound was used as a negative control, and a well with an EZH2 enzyme but without a compound was used as a positive control. The fluorescent values were read on a multi-functional microplate reader at a emission wavelength of 620 nM and 665 nM. The compound logarithm concentration vs the inhibition percentage relative to the positive control well was plotted using GraphPad Prism, then the IC50 values were calculated.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 566.7, ALogP 3.77, HBA 8, HBD 2, PSA 109.27, QED 0.38
Compound (SMILES): O=C(O)CCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: JUJWEKSHBCJKKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from membrane bound human CB1 receptor after 1 hr by beta scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.43, ALogP 5.47, HBA 3, HBD 1, PSA 63.6, QED 0.34
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2F)o1)N1CCc2ccccc2C1
InChIKey: POVUZAOUAQHAAL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 339.34, ALogP 4.42, HBA 2, HBD 0, PSA 33.45, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)CC1.Cl
InChIKey: GQGXFFRBMBQASB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 452.56, ALogP 1.95, HBA 6, HBD 2, PSA 85.35, QED 0.63
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1ccsc1
InChIKey: OZVPWKSFEHDQIH-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 511.61, ALogP 5.73, HBA 4, HBD 1, PSA 35.58, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N(C)CCc2cccc(F)c2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MTLQUEGBKZFSIS-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.54, ALogP 2.56, HBA 4, HBD 2, PSA 84.66, QED 0.64
Compound (SMILES): Cc1cc(C#N)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OCC(F)C2
InChIKey: CICKNGAWODWCEX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of full length human PDE4C1
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 358.35, ALogP 2.49, HBA 5, HBD 1, PSA 79.94, QED 0.91
Compound (SMILES): [N-]=[N+]=Nc1cc(CN2CCC(C=O)CC2)nc2ccccc12
InChIKey: HQJWVUZCQRHTNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 3.59, HBA 4, HBD 0, PSA 81.96, QED 0.37
Compound (SMILES): COc1cc(NC2(c3ccc(Br)cc3)C(=O)N(C(C)(C)C)C(=O)/C2=C/c2ccccc2)cc(OC)c1OC
InChIKey: NPPDBLSLSPXIRG-KQWNVCNZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 579.49, ALogP 6.03, HBA 6, HBD 1, PSA 77.1, QED 0.27
Compound (SMILES): COc1ccc(C2NC(=S)Nc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: RIXYCWGCLUQKNA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 340.45, ALogP 2.94, HBA 4, HBD 3, PSA 72.2, QED 0.73
Compound (SMILES): COC(=O)[C@@]12C=C[C@@H](CC(=O)Nc3ccc(Cl)cc3)C[C@@H]1CC(C)=C[C@H]2/C=C(\Cl)c1ccc(C(=O)O)cc1
InChIKey: VVILYNHSRXZKRA-YPNFLZGNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 554.47, ALogP 6.96, HBA 4, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCc1cccc(N3CCN(Cc4cc(O)cc(O)c4)CC3)c1)C2
InChIKey: CPKIFBWRQMQOIR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin V1a receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki = 874.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 538.65, ALogP 4.38, HBA 8, HBD 3, PSA 97.1, QED 0.34
Compound (SMILES): N#Cc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: HZZXTYYNESZNPW-OEAKJJBVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 53956 nM (pChEMBL 4.269999980926514)
Descriptors: MW 389.48, ALogP 3.96, HBA 7, HBD 1, PSA 73.54, QED 0.53
Compound (SMILES): C#CCOC(=O)C/C(C=O)=C\CC1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
InChIKey: NUNLEKGRODVYKH-REEBVUFHSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using emulsified olive oil as substrate pretreated with substrate for 5 mins followed by enzyme addition and measured after 30 mins
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 356.51, ALogP 4.87, HBA 3, HBD 0, PSA 43.37, QED 0.22