lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC12CCNCC2
InChIKey: YMFSEWATQHEVBN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 109.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.46, ALogP 2.62, HBA 4, HBD 2, PSA 78.09, QED 0.7
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2cc3ccccc3o2)C(C)C)CSC1(C)C
InChIKey: YEUDOBDFYPVYML-TUONYQKMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect after 5 days by MTT assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 698.89, ALogP 4.89, HBA 7, HBD 4, PSA 140.98, QED 0.17
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4cccc(F)c34)c12
InChIKey: XNKFJCMGODDVIT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 471.5, ALogP 5.47, HBA 8, HBD 2, PSA 106.68, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccc(N3CC4CC(C3)N4)nn2)cc1
InChIKey: XZMLDYZSHWBTJH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 312.33, ALogP 1.68, HBA 7, HBD 2, PSA 96.22, QED 0.65
Compound (SMILES): COc1c(C(C)=O)c(=O)oc2ccccc12
InChIKey: SZQRXXBHMPVWBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 673.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 218.21, ALogP 2, HBA 4, HBD 0, PSA 56.51, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccccc1NS(=O)(=O)c1cccc(Br)c1)c1ccc(F)cc1
InChIKey: PLNCMFKKYUNHIF-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 485.36, ALogP 4.19, HBA 4, HBD 2, PSA 92.34, QED 0.55
Compound (SMILES): Cc1ccc2ncc(C3=C(c4cn5c6c(cccc46)CN(C=O)C(N4CCCCC4)C5)C(=O)NC3=O)n2c1
InChIKey: AFASJZDVQBEYHK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta (unknown origin) assessed as decrease in phosphorylation of CREB at serine-129 in presence of ATP[gamma-33P] by filter binding assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 508.58, ALogP 2.95, HBA 7, HBD 1, PSA 91.95, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)[C@H](n2cc(C(O)CC)nn2)[C@H](N)[C@H]1NC(C)=O
InChIKey: GXNOHOHWASXQHD-BXEXHWSDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (H1N1) neuraminidase activity
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 409.49, ALogP 0.69, HBA 8, HBD 4, PSA 152.59, QED 0.46
Compound (SMILES): COc1ccc(O)c([C@@H]2CC(=O)c3c(O)c(C)c(O)c(C)c3O2)c1
InChIKey: LQXKAIKFJZYCKC-AWEZNQCLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase activity in Influenza A virus (A/PR/8/34 (H1N1)) infected in MDCK cells using 4-MU-NANA as substrate pretreated for 30 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 330.34, ALogP 3.14, HBA 6, HBD 3, PSA 96.22, QED 0.78
Compound (SMILES): CCCCc1ccc(C(=O)NCCCN(C)Cc2ccccc2)cc1
InChIKey: QHTZTRVKDYEVCN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 338.5, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4ccccc4C)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4ccccc4C)cc23)cc1
InChIKey: LVAMQERLNZXTQZ-XQPPAUJBSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 656.79, ALogP 8.28, HBA 4, HBD 4, PSA 114.5, QED 0.09
Compound (SMILES): OCCCCn1c(Cn2c(-c3cscn3)nc3ccccc32)nc2ccccc21
InChIKey: JONJSCAZZSVTID-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 403.51, ALogP 4.33, HBA 7, HBD 1, PSA 68.76, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H](OC(=O)/C=C\c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: BLBGDRJUWRFEDQ-QPAOXQKGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Antagonist activity at human TACR2 expressed in CHOK1 cells assessed as substance P-induced beta-arrestin recruitment pre-incubated for 30 mins before substance P stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 887.09, ALogP 3.38, HBA 10, HBD 2, PSA 192.04, QED 0.15
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(NC(=O)CCCN(C)C)nc5)cc4c32)C1
InChIKey: WYMFQMUBKZKGGQ-HDICACEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 506.58, ALogP 3.72, HBA 8, HBD 1, PSA 94.28, QED 0.39
Compound (SMILES): COCCn1cc(-c2ccnc(Nc3ccc(OC)cc3OC(F)(F)F)n2)c2ccccc21
InChIKey: KPXLCULEMRXWEX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 458.44, ALogP 5.4, HBA 7, HBD 1, PSA 70.43, QED 0.38
Compound (SMILES): CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIKey: PBRSIHXDDHBUFT-WPQIEPPYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 549.67, ALogP 3.03, HBA 7, HBD 3, PSA 129.73, QED 0.47
Compound (SMILES): CCCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(c2ccn(C)n2)C(CC)C(=O)N3C)c1
InChIKey: IFQFOKVMLCZSRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 472.55, ALogP 3.19, HBA 8, HBD 1, PSA 101.18, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: RAHUVZPEVPGKRP-PCLIKHOPSA-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 by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 422.53, ALogP 2.24, HBA 6, HBD 2, PSA 77.4, QED 0.55
Compound (SMILES): Cc1oc2c(c1C(=O)OCCc1ccccc1)C(=O)c1ncccc1C2=O
InChIKey: SVEXAUJZMOMSNP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 361.35, ALogP 3.16, HBA 6, HBD 0, PSA 86.47, QED 0.52
Compound (SMILES): COc1ncc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: DQWDJLNZAAGTKD-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 527.57, ALogP 5.15, HBA 6, HBD 1, PSA 88.6, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: MYYRAHPWWIEJEM-LUTQVVGZSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 976.23, ALogP 0.63, HBA 12, HBD 12, PSA 336.58, QED 0.05
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: AYQXKPMEHPZRKR-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AEVLMBKBJNHTAT-NLXRBACTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 2002 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1153.36
Compound (SMILES): CC(C)(C)c1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: IAUROXDHXLNNCP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.51, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C(=O)O)C(C)C)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XPVQAQNKOLGKPP-YLFCFFPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) 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 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 383.49, ALogP 0.95, HBA 5, HBD 4, PSA 130.75, QED 0.47
Compound (SMILES): CCCN1CCN(c2ncnc3oc(-c4ccccc4Cl)nc23)CC1
InChIKey: UTTBQBNJMQPXFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.85, ALogP 3.47, HBA 6, HBD 0, PSA 58.29, QED 0.71
Compound (SMILES): O=C(OCc1ccccc1)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: XHVCLWDAJHDESM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.63, ALogP 6.19, HBA 7, HBD 1, PSA 90.93, QED 0.31
Compound (SMILES): CC1(C)CC[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: DVRCRDISEPGHFZ-ZCVOVAIBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in Escherichia coli BL21 using para-nitrophenyl phosphate as substrate
Measurement: IC50 = 14360 nM (pChEMBL 4.840000152587891)
Descriptors: MW 474.73, ALogP 5.08, HBA 4, HBD 4, PSA 80.92, QED 0.4
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)OC(C)=O
InChIKey: XFEXVUXKBDTPGU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 398.46, ALogP 3.25, HBA 8, HBD 1, PSA 109.33, QED 0.61
Compound (SMILES): Cc1c(Oc2cc(F)cc(Cl)c2)ccc2c1C(O)C(F)(F)S2(=O)=O
InChIKey: UCGGKWXRURDYEP-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.76, ALogP 3.99, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): Cn1cc(/C=C2/CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2cc(Cl)ccc21
InChIKey: INDMCILJGPHHCG-QPEQYQDCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.88, ALogP 3.48, HBA 6, HBD 1, PSA 77.76, QED 0.62
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCCOc2ccc3cc(-c4ccccc4)c(=O)oc3c2)nn1
InChIKey: JXBCANBRUMIOTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.79, ALogP 6.63, HBA 9, HBD 1, PSA 99.25, QED 0.09
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3C)cc1C(C)=O)C2=O.[Br-]
InChIKey: QKFKNUNYXQVNHL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.53, ALogP 4.53, HBA 3, HBD 0, PSA 47.25, QED 0.44
Compound (SMILES): CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)ccc2C1=O
InChIKey: AUPUMIDJNIRQAM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.54, ALogP 6.31, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1coc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)n1)C(C)C
InChIKey: MSMJXCULHMOGRF-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.58, ALogP 2.71, HBA 7, HBD 3, PSA 129.98, QED 0.33
Compound (SMILES): CC(=O)Oc1ccc(-c2ccc(/C(C)=N/NC(N)=S)cc2)cc1
InChIKey: ARQICXKNJJNVBR-YBFXNURJSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 1513 nM (pChEMBL 5.820000171661377)
Descriptors: MW 327.41, ALogP 2.84, HBA 4, HBD 2, PSA 76.71, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2CCc2cccnc2)cc1)c1ccc2c(c1)OCCO2
InChIKey: MATDJTCLUQXLIS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 529.67, ALogP 3.38, HBA 8, HBD 2, PSA 100.99, QED 0.45
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H](N)C(C)C)c1.Cl.Cl
InChIKey: SRAHCGWQJZZUBS-UTLKBRERSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 1.37, HBA 3, HBD 4, PSA 91, QED 0.47
Compound (SMILES): O=C(O)c1cnn(-c2nc(O)c3c(cnn3C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)n2)c1
InChIKey: PTOHLNGJTHPTJK-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 481.3, ALogP 4.36, HBA 8, HBD 2, PSA 118.95, QED 0.38
Compound (SMILES): CCc1nn2c(C(F)(F)F)cc(C)nc2c1-c1ccc(OC)cc1
InChIKey: QOARDHPCLIAPPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.33, ALogP 4.29, HBA 4, HBD 0, PSA 39.42, QED 0.72
Compound (SMILES): COC(=O)CSc1nnc(-c2ccc(O)c(O)c2)o1
InChIKey: DXGLGTYMQFKAFU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 35580 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.28, ALogP 1.41, HBA 8, HBD 2, PSA 105.68, QED 0.49
Compound (SMILES): COC(=O)C(N)c1ccc2ccccc2c1
InChIKey: OWSZMZAENZHDLB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd = 169000 nM (pChEMBL 3.7699999809265137)
Descriptors: MW 215.25, ALogP 2.01, HBA 3, HBD 1, PSA 52.32, QED 0.78
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)cc(F)c3F)CC2)cc1
InChIKey: TYHGHUDZORNYSG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 474.51, ALogP 4.06, HBA 4, HBD 1, PSA 69.3, QED 0.48
Compound (SMILES): O=C(O)CC1CC2CCC(C1)N(Cc1ccc3c(c1)Nc1nccnc1S3)C2
InChIKey: VDCAGIOXIQGNHA-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 396.52, ALogP 4.15, HBA 6, HBD 2, PSA 78.35, QED 0.69
Compound (SMILES): CCCCCCCCCC(OP(=O)(O)O)OP(=O)(O)O
InChIKey: BUSSNAMTSZPJSE-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 334.24, ALogP 2.67, HBA 4, HBD 4, PSA 133.52, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)Cc1ccc(O)cc1
InChIKey: CUAFFZVAWOELPQ-NKUVHBIJSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1127.32
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3C(F)(F)F)c2=O)c1F
InChIKey: DBFJFORUDXZPRN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 563.5, ALogP 5.18, HBA 6, HBD 1, PSA 79.25, QED 0.31
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCC(C)(C)N)c2c1
InChIKey: NUKVNAZPOFEYSG-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.52, ALogP 4.78, HBA 4, HBD 2, PSA 54.18, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: QMJDVTASQLLOGH-NCECIDGGSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to recombinant human sRANKL expressed in Escherichia coli by SPR assay
Measurement: Kd = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1959.24
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QGZAUUKJIJZEAS-MQLGQBSPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated drug resistance in human KBV cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 596.86, ALogP 8.01, HBA 5, HBD 1, PSA 72.31, QED 0.29
Compound (SMILES): C#CCO/N=C/[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BEFIFNAHJKKEPP-JQWBMGLHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 459.93, ALogP 2.49, HBA 7, HBD 3, PSA 100.74, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)c1
InChIKey: COWVAFPFSREMEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 407.43, ALogP 4.05, HBA 5, HBD 2, PSA 92.67, QED 0.35
Compound (SMILES): CN1CCOC(O)(c2ccc(/C=C/c3ccccc3)cc2)C1
InChIKey: BNMKCGBRCPCKRC-BQYQJAHWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat microsomes using [3H]-FPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 295.38, ALogP 2.96, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CC(C(=O)Nc1ccncc1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: PQUBSMMDULWTMA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 386.38, ALogP 4.98, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(F)c3)c3ccccc3n2)c1
InChIKey: XOESCMBFNNRLAZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 345.38, ALogP 5.19, HBA 4, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Clc1cc2nc(-c3cc4ccccc4n3Cc3ccccc3)[nH]c2cc1Cl
InChIKey: LZYJXXAXACCWII-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis
Measurement: IC50 = 76.73 nM (pChEMBL 7.119999885559082)
Descriptors: MW 392.29, ALogP 6.54, HBA 2, HBD 1, PSA 33.61, QED 0.37
Compound (SMILES): CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1.Cl.O
InChIKey: YCALIZUKAFUQCH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human FLAG-tagged TRPM2 expressed in HEK293 cells assessed as reduction in H2O2-induced intracellular calcium flux pretreated for 30 secs followed by H2O2 addition measured for 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 295.34, ALogP 2.18, HBA 3, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): Cc1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(Cl)c1
InChIKey: PKZVDPFXSONNCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.85, ALogP 2.85, HBA 5, HBD 1, PSA 45.98, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1
InChIKey: ISCKPRMKXPCFLM-RMPHRYRLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-b assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of AMP and glycogen by spectrophotometric method
Measurement: Ki = 98200 nM (pChEMBL 4.010000228881836)
Descriptors: MW 386.39, ALogP -2.37, HBA 9, HBD 6, PSA 191.88, QED 0.33
Compound (SMILES): Cc1cccc(-c2cc(=O)oc3cc(O)ccc23)c1
InChIKey: QBCQCTLZSAHONS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): COc1ccc2c(Oc3ccc(OCCN4CCCC4)cc3)c(-c3ccc(F)cc3)c(=O)oc2c1
InChIKey: TUDNLVVRKMULKQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.52, ALogP 5.87, HBA 6, HBD 0, PSA 61.14, QED 0.3
Compound (SMILES): O=C(O)[C@H]1C[C@@H]1c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: FSTPDNMLAIYLTA-BQBZGAKWSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.32, ALogP 1.66, HBA 4, HBD 2, PSA 83.05, QED 0.87
Compound (SMILES): NCCCCN(Cc1ccc(F)cn1)C[C@H]1Cc2ccccc2CN1
InChIKey: ZVRAAMPKCGGNMQ-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 342.46, ALogP 2.48, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3c4c(nn3C)CCCC4)c12
InChIKey: BUKRITMNZGTIOZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 457.54, ALogP 5.06, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): Cc1cc(C)n2nc(-c3ccc4nc(-c5ccncc5)[nH]c4c3)nc2n1
InChIKey: MQOWBTLQOGRBSK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Assay of Phosphodiesterase 10 Inhibition In Vitro: Recombinant human phosphodiesterase 10A (PDE10A) purified to homogeneity from Sf9 cells overexpressing PDE10A gene (GenBank/EMBL accession number: NM_001130690) was used for inhibition tests.Inhibitory activity of the compounds towards PDE10A was tested using PDE-Glo (Promega Corporation, Madison, USA) luminescent method on 96-well plates. Test was performed for 8 concentrations of the compounds. Test compounds were dissolved in 100% DMSO and resulted solutions were diluted 5× in concentrated PDE-Glo Reaction Buffer. Eight concentrations of each tested compound were obtained by subsequent dilution. 5 μl of obtained solutions were added into the wells of 96-well plate. Next, 7.5 μl of a solution containing PDE9A enzyme diluted in 1× concentrated PDE-Glo Reaction Buffer were added into the well to obtain the final amount of 2-10 ng (depending on the activity of the enzyme batch used in the study). In order to facilitate interaction between compounds and the enzyme, plates were incubated for 1 minute at room temperature and then 9 minutes at 4° C. Reaction was initiated by addition of 12.5 μl of 2 μM cAMP solution into the well and subsequently plate was incubated at 30° C.After 40 minutes reaction was stopped by addition of 12.5 μl of PDE-Glo Termination Buffer with high concentration of a known PDE10 inhibitor. Plate content was stirred with orbital shaker at 500 RPMs for 10 minutes and then in the next step 12.5 μl of freshly prepared PDE-Glo Detection Solution were added into the well.Plate was incubated for 20 minutes at room temperature before 50 μl of Kinase Glo reagent (Promega Corporation, Madison, USA) was applied into the wells and incubation at room temperature was continued for the next 10 minutes. After incubation, luminescence intensity in wells was measured with the Victor Light (Perkin Elmer Inc.) luminometer.Percent of PDE10A inhibition by tested compounds was determined based on luminescence intensity measurements in wells containing test compounds and in control wells. Results were then fitted using a four-parameter logistic fit in GraphPad Prism 5.03 software (GraphPad Software Inc.). Negative control wells contained all above mentioned reagents except test compounds and positive control wells contained all above mentioned reagents except test compounds and the PDE10A enzyme. Each chemical compound was assayed in at least two independent runs (2×96-well plate in duplicate) with at least 3 wells of each of the controls.
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 341.38, ALogP 3.35, HBA 6, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(N)nc6)cc5c43)cc21
InChIKey: GXANJKDFGYJBEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 459.51, ALogP 4.26, HBA 6, HBD 1, PSA 94.11, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(C1CCC3(CC1)O[C@@H](O)Cc1ccccc13)CC2
InChIKey: FOVSXIWNEYKTCV-XPTUZCQZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.53, ALogP 3.79, HBA 5, HBD 1, PSA 51.16, QED 0.84
Compound (SMILES): CC1CC(N=[N+]=[N-])CN1C(=O)C(N)CCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: IIPSUVAJGITLAG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 525.6, ALogP 3.61, HBA 5, HBD 1, PSA 118.64, QED 0.32
Compound (SMILES): CC(=O)c1cn(CC(=O)N2CCC[C@H](C(=O)O)C2)c2ccccc12
InChIKey: ZYTILVPFRSHVDL-ZDUSSCGKSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.37, ALogP 2.17, HBA 4, HBD 1, PSA 79.61, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OC(C)=O)cc1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: WHBMDCNHPROQTB-WAYDWSHLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cell lysates using radiolabeled cortisone as substrate incubated for 10 mins by scintillation counting method
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.62, ALogP 2.59, HBA 5, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): COc1cc2nc(N3CCC[C@H](NC(=O)c4ccco4)C3)nc(N)c2cc1OC
InChIKey: KUSUAKLXHXASTN-LBPRGKRZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 397.44, ALogP 2.22, HBA 8, HBD 2, PSA 115.74, QED 0.67
Compound (SMILES): C#CCCOC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O
InChIKey: HKNFRPDLKDFVOJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 309.28, ALogP 1.94, HBA 6, HBD 0, PSA 86.47, QED 0.42
Compound (SMILES): COc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: HDSCMHDCUQBIEP-QLAZATLASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 458.64, ALogP 6.38, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(Cc1ccc(Cl)cc1)C(=O)N2
InChIKey: YLQYCDNFSWMVDY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.82, ALogP 4.55, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): Cc1nc2c(-c3ccc(Cl)cc3)nc3ccc(Br)cc3c2c(=O)n1CC(=O)O
InChIKey: IVIGQRMKKAJXSB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 17780 nM (pChEMBL 4.75)
Descriptors: MW 458.7, ALogP 4.42, HBA 5, HBD 1, PSA 85.08, QED 0.46
Compound (SMILES): Cc1cccnc1NC(=O)Cc1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: NDWAVIQPCVVBIB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 386.38, ALogP 4.73, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: WNYJVAMZRBTOPE-YVSFHVDLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphaVbeta3 receptor using acetyl-CisoDGRCGVRSSSRTPSDKY-bio probe and streptavidin-peroxidase conjugate incubated for 3 hrs by competitive binding assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 578.65, ALogP -3.03, HBA 8, HBD 10, PSA 244.7, QED 0.06
Compound (SMILES): CSc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)cc1
InChIKey: QDNJRNDZBANRDH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.45, ALogP 5.67, HBA 6, HBD 1, PSA 80.95, QED 0.27
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)Nc3cccc(Br)c3)C[C@@H]2C1
InChIKey: AIPCKDBTGKGQEY-JFABJLGESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 614.92, ALogP 7.6, HBA 4, HBD 3, PSA 112.93, QED 0.26
Compound (SMILES): Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccn3)SC[C@H]2C(=O)O)cc1
InChIKey: CUNVCGUZBWQQEN-FXAWDEMLSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.47, ALogP 3.69, HBA 6, HBD 1, PSA 96.53, QED 0.7
Compound (SMILES): CN(C)[C@H](CNC(=O)C1CCN(C(N)=O)CC1)c1cccs1
InChIKey: PFUWNWPSEZEGHK-GFCCVEGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 324.45, ALogP 1.26, HBA 4, HBD 2, PSA 78.67, QED 0.86
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: VRNKURBMQYBXHO-HKWRFOASSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.94, ALogP 4.86, HBA 5, HBD 0, PSA 51.13, QED 0.47
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3ccccc3OC(F)(F)F)cc2c1
InChIKey: WXMSHDNTXPDQOO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 = 1016 nM (pChEMBL 5.989999771118164)
Descriptors: MW 349.31, ALogP 4.75, HBA 2, HBD 2, PSA 62.32, QED 0.7
Compound (SMILES): COc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C)cc2OC)cc(OC)c1
InChIKey: MWXORRCFKRTTNZ-BIZUNTBRSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 555.64, ALogP 5.93, HBA 10, HBD 1, PSA 99.56, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(CCCCNC(=O)C(C)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)O
InChIKey: DUXSAJIMYZEKTJ-CHGGRVNTSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Tetrahymena thermophila (strain SB210)
UniProt: Q245K9
Assay: Inhibition of tetrahymena GCN5 (48 to 210 residues)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 3006.13
Compound (SMILES): Cc1cc(-c2cccc(C(F)(F)F)c2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: CTQRTSFDXNIPBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.48, ALogP 7.14, HBA 5, HBD 2, PSA 73.63, QED 0.33
Compound (SMILES): OC(Cn1ccnc1)c1ccc(OCc2ccccc2)cc1
InChIKey: ZMFJJZYDLSGYLI-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.35, ALogP 3.2, HBA 4, HBD 1, PSA 47.28, QED 0.76
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2nc(C)c(CC(=O)O)c2C)cc(OC)c1C
InChIKey: WXEBHOOQQVPUFD-DWACAAAGSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated followed by LPA addition by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 480.61, ALogP 4.83, HBA 6, HBD 2, PSA 93.81, QED 0.39
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)C3CCC(C(C)(C)C)CC3)OC2=O)c2ccccc21
InChIKey: KDOMXVVBKAYVDL-CPNJWEJPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 453.58, ALogP 4.64, HBA 6, HBD 1, PSA 77.76, QED 0.53
Compound (SMILES): NCc1cccc(-c2cccc(C(=O)N[C@@H]3CCCc4ccccc43)c2)c1
InChIKey: ONRUCWPTBOHFGA-HSZRJFAPSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Displacement of 19F[(S)-methyl 2-((2-(3-(trifluoromethoxy)phenylcarbamoyl)pyrrolidine-1-carboxamido)methyl)benzoate] from complement factor D (unknown origin) by NMR based FAXS analysis
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 356.47, ALogP 4.62, HBA 2, HBD 2, PSA 55.12, QED 0.72
Compound (SMILES): N#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3CC(c1ccc(C(F)(F)F)cc1)O2
InChIKey: IWIBYECTCPHVMY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by LANCE assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 473.36, ALogP 2.55, HBA 7, HBD 3, PSA 141.65, QED 0.53