lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: ZMDIGBLEWXRDKU-KHVHFHLBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at EYFP-fused human MC3R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 161.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1051.18
Compound (SMILES): Cn1cnc2cc(-c3ccncc3/C=C/C(=O)Nc3ccc(CN4CCOCC4)cc3)ccc21
InChIKey: JABPAJZAVOREHB-WEVVVXLNSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.55, ALogP 4.12, HBA 6, HBD 1, PSA 72.28, QED 0.44
Compound (SMILES): CN(Cc1ccccn1)C(=O)Cn1c(-c2cccs2)cc2ccccc21
InChIKey: PUULXMCIENDJKJ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 361.47, ALogP 4.42, HBA 4, HBD 0, PSA 38.13, QED 0.53
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCNC(C)C)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: XOJIAQZVODHKEX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human Tdp2 assessed as decrease in alpha 32P-cordycepin-3'-labeled DNA breaks after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 422.44, ALogP 2.91, HBA 8, HBD 1, PSA 116.36, QED 0.28
Compound (SMILES): CC(=O)NC(C)c1nc(-c2ccc(OCCN3c4ccccc4Oc4ccccc43)cc2)no1
InChIKey: FBUFIVDJQRSOFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4N fused human PPARdelta LBD expressed in HEK293 cells co-expressing TK-MH100x4-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 456.5, ALogP 5.26, HBA 7, HBD 1, PSA 89.72, QED 0.41
Compound (SMILES): O=c1c(/C=N/c2cc3ccccc3cc2O)coc2ccccc12
InChIKey: MERKDDOGDVRZSV-SRZZPIQSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 315.33, ALogP 4.4, HBA 4, HBD 1, PSA 62.8, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O
InChIKey: FHQJHPVCFALPOR-ZDBZRNHKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 935.14, ALogP -1.79, HBA 13, HBD 10, PSA 330.42, QED 0.09
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(I)cc2)c1)C(=O)O
InChIKey: CTZXQQIXGYYUBM-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 699.43, ALogP 5.07, HBA 9, HBD 3, PSA 163.84, QED 0.07
Compound (SMILES): O=C(c1cnn2cc(Br)ccc12)N1CCN(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: WKKAVTNXNVPCCN-QHCPKHFHSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 602.71, ALogP 5.85, HBA 4, HBD 0, PSA 57.92, QED 0.3
Compound (SMILES): O=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn1)CC2
InChIKey: HMTQTKXSPAGAQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 472.51, ALogP 5.9, HBA 4, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cc(O)nc4[nH]nc(C)c34)cc2)c1
InChIKey: FPCLYJNWIPGJNM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 373.42, ALogP 4.59, HBA 4, HBD 4, PSA 102.93, QED 0.42
Compound (SMILES): CC1(C)OOC2(CCC(C(=O)Nc3ccc4ncnc(Nc5cccc(Cl)c5)c4c3)CC2)OO1
InChIKey: YEOQLUSHLPPCDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain (695-end residues) expressed in insect cells by Z'-Lyte assay
Measurement: IC50 = 17.15 nM (pChEMBL 7.769999980926514)
Descriptors: MW 484.94, ALogP 5.5, HBA 8, HBD 2, PSA 103.83, QED 0.47
Compound (SMILES): COc1ccc([C@H](C)N2CC[C@](CCC(N)=O)(c3ccc(F)cc3)OC2=O)cc1
InChIKey: HKZQWVNTJGGIBS-OYHNWAKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 400.45, ALogP 3.9, HBA 4, HBD 1, PSA 81.86, QED 0.76
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccco2)on1
InChIKey: ASXMOJVUQQDEAB-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 408.72, ALogP 4.78, HBA 7, HBD 1, PSA 104.42, QED 0.37
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(F)c3)c3c(N)ncnc32)C1
InChIKey: NEIPNPWJQGINQS-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.4, ALogP 2.56, HBA 6, HBD 1, PSA 89.93, QED 0.72
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCOCC3)nc2cc1OC(C)C
InChIKey: VNIMYVDGRUCMBP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.54, ALogP 2.77, HBA 8, HBD 1, PSA 71.98, QED 0.77
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2cccc(-c3nc4ccc(OCCCN5CCCC5)cc4o3)c2)cc1
InChIKey: MYKNCJPLMJTHDR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of CL264-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 498.63, ALogP 5.67, HBA 6, HBD 1, PSA 70.84, QED 0.28
Compound (SMILES): Clc1ccc2c(Cc3c[nH]c4cc(Cl)ccc34)c[nH]c2c1
InChIKey: VOHXTYCFOKFNAI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.2, ALogP 5.55, HBA 0, HBD 2, PSA 31.58, QED 0.49
Compound (SMILES): Cc1c(CN(C)C)c2ccccc2n1Cc1ccc(C(=O)NO)cc1
InChIKey: AWFYSKUENHXUOS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal GST-tagged HDAC2 expressed in insect cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.18, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1OC
InChIKey: SNJHGKXCZUYMSO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM levels preincubated for 30 mins followed by calcein AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 358.4, ALogP 4.45, HBA 6, HBD 1, PSA 69.16, QED 0.57
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCc2ccc(C(=O)O)cc2)cc1.Cl.Cl
InChIKey: QETFKWTUKGFJOU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.55, ALogP 5.08, HBA 5, HBD 2, PSA 102.51, QED 0.47
Compound (SMILES): O=S1(=O)NCN(C2CC2)c2ccc(Oc3ccccc3)cc21
InChIKey: RXFBWHUKXZCPCA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.38, ALogP 2.7, HBA 4, HBD 1, PSA 58.64, QED 0.95
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=[Se])NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: VGKHVFVLNJLNSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 474.4
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@]2(C)CCOC2)c1O
InChIKey: DNXKACKCTLURQN-FZKQIMNGSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.91, ALogP 3.23, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=c1oc2c([N+](=O)[O-])c(O)c(Br)cc2cc1-c1nnn[nH]1
InChIKey: AQJFPDDDKBWBAG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 5.781 nM (pChEMBL 8.239999771118164)
Descriptors: MW 354.08, ALogP 1.35, HBA 8, HBD 2, PSA 148.04, QED 0.4
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCCN1CCc2ccccc2C1
InChIKey: VSHYNQQFOYDVKU-BMRADRMJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 552.76, ALogP 6.8, HBA 4, HBD 0, PSA 42.01, QED 0.18
Compound (SMILES): O[C@H]1CC[C@@H](Oc2ccc(-c3ccn4c(CC(F)(F)F)nnc4c3Cl)cc2Cl)CC1
InChIKey: BXDBIBWQAOOKSS-BETUJISGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 460.28, ALogP 5.49, HBA 5, HBD 1, PSA 59.65, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1
InChIKey: CDTITEFHEUMHTO-RUDMXATFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 320.35, ALogP 2.12, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc(C(N)=O)cc4)cc3c21
InChIKey: IUDIKPNVSLVFJM-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 411.44, ALogP 4.49, HBA 5, HBD 1, PSA 86.69, QED 0.47
Compound (SMILES): Clc1ccc(SCc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: HWONWQLQPGMRLG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 302.79, ALogP 3.81, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C(=O)NCCN)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: RSOVTNYEAZHTKD-ODLWIBRJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 17140 nM (pChEMBL 4.769999980926514)
Descriptors: MW 542.81, ALogP 5.66, HBA 5, HBD 2, PSA 98.49, QED 0.44
Compound (SMILES): c1ccc(CC2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KFLNWXRTOVPODK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 465.65, ALogP 5.59, HBA 5, HBD 0, PSA 46.84, QED 0.29
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
InChIKey: ZQPMIKRRDOTCOC-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 369.43, ALogP 3.36, HBA 6, HBD 2, PSA 106.84, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MQAIPFHUNHADPM-RYEHYUSPSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 1467.74
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(c2ccccc2)C1
InChIKey: BSBYIGMCJVUHQV-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 459.48, ALogP 2.74, HBA 6, HBD 2, PSA 100.09, QED 0.45
Compound (SMILES): COc1ccc(-c2noc(N)c2S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: XOVLRGKZVFYCME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP -0.77, HBA 8, HBD 3, PSA 181.6, QED 0.64
Compound (SMILES): O=C1C=CC(=O)C(Cc2ccccc2)=C1
InChIKey: KVKMULGEKPFYLQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectroscopy
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 198.22, ALogP 1.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(F)c(F)c1)B(O)O
InChIKey: NOUFGJXBMSVSAG-PMACEKPBSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human HL60 cells using Z-LRRaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 447.29
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC(F)(F)C1
InChIKey: FCHGTDVHYGWCGJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 363.42, ALogP 4.39, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCCCCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: DNLVWUGWSPNABX-AREMUKBSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 532.73, ALogP 5.81, HBA 6, HBD 2, PSA 77.29, QED 0.24
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: XVXXUEGVEYMXOM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 458.56, ALogP 3.75, HBA 5, HBD 2, PSA 87.9, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCCCN1CCCC1
InChIKey: JPZBGYAKFYXSAQ-FBMGVBCBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 450.62, ALogP 6.16, HBA 4, HBD 1, PSA 50.8, QED 0.28
Compound (SMILES): O=C(NCCCCc1ccccc1)n1cnc2ccccc21
InChIKey: GVYLBEIMGTYIHI-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of acid ceramidase in human A375 cells using fluorogenic substrate Rbm-14-12 preincubated for 2 hrs followed by substrate addition measured after 3 hrs by fluorogenic assay
Measurement: IC50 = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 293.37, ALogP 3.62, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cn1nc(-c2cccc3ccccc23)cc1-c1cccnn1
InChIKey: XQXTUUPFLDNRNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 286.34, ALogP 3.7, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CC(=O)N(C)Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: DETMXRBVADAKAO-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 471.94, ALogP 4.53, HBA 4, HBD 1, PSA 71.41, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2
InChIKey: XDYOZBDORGQQDV-XKKHQZTASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagged CyclinA expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 497.5, ALogP 0.32, HBA 10, HBD 6, PSA 162.1, QED 0.19
Compound (SMILES): Cc1ncc(F)cc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2c(F)cccc21
InChIKey: ZNAKDMFILDGMFZ-ASSNKEHSSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJF9
Assay: Inhibition of mouse SPPL2a in A20 cells assessed as CD74/p8 accumulation by flow cytometry
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.48, ALogP 2.45, HBA 5, HBD 2, PSA 94.64, QED 0.72
Compound (SMILES): COC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: XMJYDAHUKTUSSP-WNVHQBAKSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15(pREP4) using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: IC50 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 511.58, ALogP 4.08, HBA 7, HBD 2, PSA 136.87, QED 0.18
Compound (SMILES): C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: OIQWLGJBQWZHOW-RCDICMHDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 436.43, ALogP 4.49, HBA 4, HBD 1, PSA 81.86, QED 0.66
Compound (SMILES): C=CC(=O)NCc1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)c1
InChIKey: MFTYIZWDRWBBEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.58, ALogP 6.9, HBA 3, HBD 3, PSA 86.46, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCCC3)c(O)c1)O2
InChIKey: GUEFWBGMYQHYFE-JJFYIABZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 395.46, ALogP 4.01, HBA 6, HBD 1, PSA 68.23, QED 0.77
Compound (SMILES): NC(=O)CNC(=O)C(NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C1CCCCC1
InChIKey: RGRFKVBJKWTOOK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.56, ALogP 1.41, HBA 6, HBD 4, PSA 156.42, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: BFXKHTGHFWBLCF-LUWOMMDUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12C mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1311.55
Compound (SMILES): COc1cccc(/C(N)=N\C(=N/S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c1
InChIKey: GBALTQDOULZRTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 606.54, ALogP 5.96, HBA 4, HBD 1, PSA 109.71, QED 0.22
Compound (SMILES): Fc1ccc(-c2cnc(-c3cccc(-c4cnc(-c5c[nH]c6cc(F)ccc56)[nH]4)c3)[nH]2)cc1
InChIKey: BITOXBRSWUNVGQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing human APP K595N/M596L double mutant assessed as decrease in amyloid beta 42 and amyloid beta 40 level after overnight incubation by ELISA method
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 437.45, ALogP 6.56, HBA 2, HBD 3, PSA 73.15, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(CCC(=O)O)cc2C)cc(OC(C)C)c1
InChIKey: DAWIMDWFHGLNLT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.44, ALogP 4.69, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): COc1ccc(CN2CCCN(CC3CCCCC3)C[C@@H]2C)cc1
InChIKey: XAONTPCMACQMHX-SFHVURJKSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 330.52, ALogP 4.17, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): C[C@@H]1NCCC[C@@H]1Nc1ncc(C(N)=O)c2sc(-c3ccccc3)cc12
InChIKey: LMQOZGSVTQQPFU-LRDDRELGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 366.49, ALogP 3.61, HBA 5, HBD 3, PSA 80.04, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)n1
InChIKey: HBHZLAAINLSPIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 446.51, ALogP 5.26, HBA 6, HBD 3, PSA 95.59, QED 0.26
Compound (SMILES): O=C(Cc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1)NCc1ccccc1
InChIKey: PQEUUIPIJGRXTL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 398.47, ALogP 3.34, HBA 5, HBD 3, PSA 95.59, QED 0.42
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NC[C@@H](O)CO)c2)nc(C(F)(F)F)c1
InChIKey: RGGVYVZFTJNTOA-UTONKHPSSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 385.34, ALogP 1.43, HBA 6, HBD 4, PSA 117.7, QED 0.57
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCC3Cc4ccccc4C3)ccc21
InChIKey: KWLCTOBOVQSXQF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.52, ALogP 4.22, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cccc([N+](=O)[O-])c1O)C(=O)O
InChIKey: PQJCIDNUVCXXID-RGENBBCFSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 334.22, ALogP 0.36, HBA 7, HBD 5, PSA 184.22, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc3nc4n(-c5ccc(S(N)(=O)=O)cc5)nc(C(C)=O)n4c(=O)c23)cc1
InChIKey: SMVILGFFGMAYRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 601.04, ALogP 4.27, HBA 10, HBD 1, PSA 151.54, QED 0.28
Compound (SMILES): CCCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: UKNINZMNBQHDAV-QFIPXVFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes after 80 mins by microbeta scintillation counting method
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 352.45, ALogP 4.59, HBA 3, HBD 0, PSA 36.26, QED 0.73
Compound (SMILES): Cc1cc(C2CN(C(=O)c3ccc(F)c(F)c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: OBFMVPFVQFWXGP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Enzymatic Assay: An IMAP TR-FRET-based phosphodiesterase assay was developed using the PDE2A isoform. IMAP technology is based on high-affinity binding of phosphate by immobilized metal (MIII) coordination complexes on nanoparticles. The IMAP binding reagent recognizes phosphate groups on AMP or GMP generated from cAMP or cGMP in a PDE reaction. Cyclic nucleotides that carry a phosphodiester bond and not a free phosphate are not recognized by the binding reagent. The time resolved fluorescence resonance energy transfer (TR-FRET) is afforded by a Terbium (Tb)-Donor pre-bound to the nanoparticles. FRET occurs when the fluorescent-labeled AMP or GMP product of a PDE reaction binds and comes into close proximity to the Tb-Donor complex. Due to the long lifetime of Tb fluorescence, detection can be run in time-resolved mode to reduce or eliminate interference from auto-fluorescent compounds.The IMAP TR-FRET PDE2A assay was performed in 1536-well white plates. A total of 250 pg per well of FLAG-tagged PDE2A1 (amino acids 2-941) was dispensed in 2.5 μL IMAP assay buffer consisting of 10 mM Tris pH 7.2, 10 mM MgCl2, 1 mM DTT, and 0.1% fatty acid free BSA. 30 nL of compound was then added from 1 mM stocks in DMSO using a Kalypsys Pintool. Plates were incubated for 5 min at room temperature before dispensing 1.5 μL of 533 nM FAM-cAMP substrate for a final concentration of 200 nM. Following a brief centrifugation, plates were incubated for 30 min at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent Tb complex to each well which was prepared according to manufacturer's recommendations (Molecular Devices). Plates were incubated an additional 90 minutes at room temperature and read on a Viewlux plate reader. All compounds were solvated at a concentration of 10 mM in DMSO and tested in 11-point half-log dose-response. Curve fitting and IC50 values were determined using a standard four parameter fit.PDE2
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.34, ALogP 2.98, HBA 5, HBD 0, PSA 63.39, QED 0.63
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCC[C@H]2c2cccnc2)cc1
InChIKey: RPSWBRXHDTUJLR-NYDCQLBNSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 536.58, ALogP 5.51, HBA 4, HBD 0, PSA 56.75, QED 0.35
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCCN(Cc3ccc(C(N)=O)cc3)C2)nc2ccsc12
InChIKey: FEWSRHFOOGYBFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 512.64, ALogP 5.15, HBA 8, HBD 2, PSA 117.16, QED 0.35
Compound (SMILES): Cc1cc(-c2cccc3ccccc23)sc1C(=O)N1CCC(CO)CC1
InChIKey: KCRXRZYHSMXJDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.5, ALogP 4.72, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(-c3cccs3)n(-c3ccc(Br)cc3)c2-c2cccs2)S1
InChIKey: XQVKEBSSUVUBGA-UNOMPAQXSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 3778 nM (pChEMBL 5.420000076293945)
Descriptors: MW 513.46, ALogP 7.02, HBA 6, HBD 1, PSA 51.1, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)N(C(=O)[C@@H]2CCC(=O)N2)C/C=C\C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC1=O
InChIKey: LKBICTPMPNFGGP-AUADCYOXSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at human APJ receptor expressed in HEK293 cells assessed as dissociation of Galphai1 from Gbetagamma subunit after 5 mins by BRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1537.84
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)cc(N)c1=O
InChIKey: AMNOLIPFEYJDBI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 292.34, ALogP 3.43, HBA 4, HBD 1, PSA 57.25, QED 0.8
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2ccc(Cl)cn2)n1
InChIKey: DDVREPFHKISWAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 358.76, ALogP 4.02, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cc(C#N)cc(OC)c3)ccc1C[C@]21CC[C@@H](OC)CC1
InChIKey: HGMWSDRCFLAMIZ-INDJQTKRSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 417.51, ALogP 3.91, HBA 6, HBD 1, PSA 89.86, QED 0.82
Compound (SMILES): c1cc(-c2nc3ccc(OCCCN4CCCCC4)cc3o2)ccc1OCCCN1CCCCC1
InChIKey: MUUCWDTTXKQBAS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 (unknown origin)
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 477.65, ALogP 6, HBA 6, HBD 0, PSA 50.97, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cncnc2)c1
InChIKey: WYBVPDJUCBGYKI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 588.63, ALogP 5.72, HBA 6, HBD 2, PSA 90.46, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(F)c1
InChIKey: IJVHRUXFLFGTDS-YCRREMRBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 350.37, ALogP 2.13, HBA 4, HBD 2, PSA 98.49, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
InChIKey: JXSFBKRZYZNXNV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 556.67, ALogP 5.48, HBA 7, HBD 2, PSA 128.17, QED 0.26
Compound (SMILES): CN(C)[C@H]1CN(Cc2c(F)cc(O)cc2Br)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: SOIISLHZHRZXMO-VGSWGCGISA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to biotin labelled human EED (78 to 441 residues) by SPR assay
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 446.36, ALogP 4.32, HBA 4, HBD 1, PSA 31.64, QED 0.65
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@H]3CCN(C(=O)NC(C)(C)C)C[C@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VZRZTHKOLJCFEG-NOZRDPDXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 569.68, ALogP 3.1, HBA 7, HBD 4, PSA 149.96, QED 0.25
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)N2CCSCC2)CC1
InChIKey: HTOLGNGWFAVNAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.48, ALogP 3.04, HBA 5, HBD 0, PSA 60.23, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(CCCO)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: MMTJMDKKUIMADW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 487.54, ALogP 5.08, HBA 6, HBD 4, PSA 112.16, QED 0.23
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3CC(F)(F)C3)n2)CC1
InChIKey: VCKVRMZTLPAQME-AWEZNQCLSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 532.86, ALogP 3.31, HBA 7, HBD 2, PSA 121.93, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2ccc(Oc3ccc(Cl)cc3Cl)cc2)nc2ccccc12
InChIKey: WZIWFRGFPDGUDG-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.23, ALogP 5.69, HBA 3, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO
InChIKey: UGOODDFAPJBOMS-HNCPQSOCSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 346.77, ALogP 4.03, HBA 5, HBD 1, PSA 85.45, QED 0.72
Compound (SMILES): COc1cc2c(cnc3ccccc32)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: ZGLPBZFBVFCMOD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.04, ALogP 6.51, HBA 8, HBD 2, PSA 106.1, QED 0.23
Compound (SMILES): CCCCCCC1OC(=O)c2cc(N3N=C(C)CC3=O)ccc21
InChIKey: PSQQMRLGLNPTIJ-UHFFFAOYSA-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 30 mins by fluorescence assay
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 314.39, ALogP 3.98, HBA 4, HBD 0, PSA 58.97, QED 0.59
Compound (SMILES): Cc1c(C(=O)N[C@H]2CCC[C@H](O)C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: XQZHDZPNIATRJV-HKUYNNGSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 620.48, ALogP 5.85, HBA 7, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): O=C(Nc1nccc2nn(-c3c(Cl)cccc3Cl)cc12)C1CC1
InChIKey: LWYNDDAUIAEHOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 347.21, ALogP 4.08, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): c1nc2c(N3CCOCC3)nc(N3CCOCC3)nc2[nH]1
InChIKey: QOMAEQWURQWFMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 290.33, ALogP 0.03, HBA 7, HBD 1, PSA 79.4, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: KFRNSBGRAYDZJA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.37, ALogP 1.13, HBA 6, HBD 3, PSA 126.65, QED 0.64
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(Oc2ccccc2-c2ccccc2)cc1
InChIKey: VCRBEUNVVAEWLK-FQEVSTJZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 373.45, ALogP 5.59, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): CCN(CC)c1nc(Nc2ccccc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: IYBYNKMFAKRALS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in rat FRT cells
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.33, ALogP 4.33, HBA 6, HBD 1, PSA 63.17, QED 0.69