lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(-c2ccccc2)c1COCCCCCNC(=O)C(C)S
InChIKey: SXOJHTOVXGQVDN-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 362.5, ALogP 3.77, HBA 5, HBD 2, PSA 64.36, QED 0.5
Compound (SMILES): c1cncc(C[C@@H]2[C@@H](Oc3cc4ccccc4cn3)C3CCN2CC3)c1
InChIKey: KHRMJWYROCGIKU-IRLDBZIGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 345.45, ALogP 3.71, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): Cc1noc(-c2ccccc2)c1C#CCCCCCNC(=O)C(C)(C)S
InChIKey: AUWLDIJACPXDCN-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.52, ALogP 4.39, HBA 4, HBD 2, PSA 55.13, QED 0.43
Compound (SMILES): c1ccc(-c2nnc(O[C@H]3C4CCN(CC4)[C@@H]3Cc3cccnc3)s2)cc1
InChIKey: VTNUIOCYBBUEHK-MOPGFXCFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 378.5, ALogP 3.68, HBA 6, HBD 0, PSA 51.14, QED 0.68
Compound (SMILES): Cc1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1N
InChIKey: PIWJSAOBFMHEAW-FMQUCBEESA-N
Target: Sentrin-specific protease 1/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0U3
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 341.39, ALogP 4.39, HBA 5, HBD 2, PSA 105.11, QED 0.42
Compound (SMILES): Cc1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1N
InChIKey: PIWJSAOBFMHEAW-FMQUCBEESA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HC62
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 341.39, ALogP 4.39, HBA 5, HBD 2, PSA 105.11, QED 0.42
Compound (SMILES): Cc1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1N
InChIKey: PIWJSAOBFMHEAW-FMQUCBEESA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HC62
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 341.39, ALogP 4.39, HBA 5, HBD 2, PSA 105.11, QED 0.42
Compound (SMILES): C#Cc1ccc2c3nn(-c4ccc(OC)cc4)c(=O)c-3c[nH]c2c1
InChIKey: YYWZERFWKQOHSU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.33, ALogP 2.81, HBA 4, HBD 1, PSA 59.91, QED 0.58
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NCCC(C)(C)O)nc21
InChIKey: QQDJFAVYWQSXJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone as substrate incubated for 30 mins in presence of gamma[33P]ATP by digital imaging analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.93, ALogP 3.95, HBA 8, HBD 4, PSA 108.12, QED 0.44
Compound (SMILES): COc1ccc(-n2nc3c4ccc(C(C)=O)cc4[nH]cc-3c2=O)cc1
InChIKey: LYOBONAQICBERK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under more potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.35, ALogP 3.03, HBA 5, HBD 1, PSA 76.98, QED 0.58
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(C2CCCCC2)[nH]n1
InChIKey: GXHPIQVVBOTMRP-WEVVVXLNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.41, ALogP 1.75, HBA 4, HBD 2, PSA 91.92, QED 0.87
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIKey: WYLPVCJRNBDBDV-SANMLTNESA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 520.78, ALogP 7.24, HBA 5, HBD 2, PSA 76.66, QED 0.1
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C/C=C(/C=O)CC(=O)OC)[C@@H]12
InChIKey: KGBBGLXVIZMHMA-BPZDGVASSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 599.12, ALogP 3.85, HBA 10, HBD 1, PSA 142.5, QED 0.12
Compound (SMILES): Cc1ccc(CC(CNC(=O)Cc2ccncc2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: AOABCMDGISAISQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.65, ALogP 5.13, HBA 5, HBD 2, PSA 75.7, QED 0.29
Compound (SMILES): Cc1ccccc1NC(=S)NNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: VOZGGWLGNBZPHE-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 451.56, ALogP 5.32, HBA 3, HBD 4, PSA 81.84, QED 0.22
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: GTFQZABLKBXMHV-WEVVVXLNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 305.36, ALogP 1.36, HBA 4, HBD 2, PSA 91.92, QED 0.87
Compound (SMILES): CCOc1ccccc1-c1[nH]nc(C(=O)NC/C=C/S(C)(=O)=O)c1C
InChIKey: IBEGKRQOHJCAIP-YRNVUSSQSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.44, ALogP 2.07, HBA 5, HBD 2, PSA 101.15, QED 0.78
Compound (SMILES): Cc1ccc(N2C(=O)C[n+]3ccccc3C2C(=O)Nc2ccc(Cl)cc2)cc1Br
InChIKey: INGZRIKSJKYXTM-UHFFFAOYSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 471.76, ALogP 4.43, HBA 2, HBD 1, PSA 53.29, QED 0.57
Compound (SMILES): Cc1cccc(Cl)c1N1CCC(N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIKey: LKWNQRUJDBWFPC-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: In Vitro Assay: Adherent cells (CHO-K1 C5AR1 beta-arrestin cell line, DiscoverX, CA USA) are washed with PBS, detached by incubation with Dissociation Buffer (Gibco Cat #13151-014, 2 ml per 165 cm2 dish) for 3 minutes, then washed with 10 ml PBS (without Mg++ and Ca++) and counted. 7′500 cells/384-well are seeded out in 384-well plates (Cell culture plate MTP384 white Polystyrene, Corning, Cat #3570) in 20 μI/well Cell plating medium (F12 HAMs/10% FCS/1% P/S) and incubated at 37° C./5% CO2/24 h. 5 μl Antagonist at 6-fold end concentration or DMSO control is added to assay medium and subsequently 5 μl 1-10 nM C5a agonist at 6 fold end concentration. Cells are centrifuged for 1 min at 1000 rpm and incubated for 1.5 hour in at 37° C. Plates are equilibrated at room temperature for several minutes before adding 12 μI/well Detection Reagent (PathHunter Detection Kit, DiscoverX, Cat #93-0001). Plates are centrifuged for 1 min at 1000 rpm and incubated for 45 minutes at RT before being measured on a Fluostar Optima, BMG Labtech. IC50 values are calculated from a serial dilution range of antagonist using inhouse software and given in nmol/l.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 513.99, ALogP 7.28, HBA 2, HBD 0, PSA 26.79, QED 0.37
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Br)s2)=C(O)C1
InChIKey: NDRGMMXMYUKGPY-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 24320 nM (pChEMBL 4.610000133514404)
Descriptors: MW 453.4, ALogP 6, HBA 5, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccc(Br)s2)CCC3)cc1
InChIKey: PYHZEUYNUPIROJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of LPS/nigericin-induced caspase-1 activation
Measurement: IC50 = 2916 nM (pChEMBL 5.539999961853027)
Descriptors: MW 507.43, ALogP 5.19, HBA 5, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): Cc1c(COc2ccc(CNCCO)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNCCO)cc3Cl)nsc12
InChIKey: KHJGUWZVCZAMST-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 27.45 nM (pChEMBL 7.559999942779541)
Descriptors: MW 637.63, ALogP 7.06, HBA 8, HBD 5, PSA 98.67, QED 0.08
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Br)cc1)C(=O)NC1CC1
InChIKey: UXHXGZWSKWZRTB-JLHYYAGUSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 397.29, ALogP 2.44, HBA 4, HBD 1, PSA 87.03, QED 0.72
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N[C@H](C(N)=O)C(C)C)c3)nc2c1
InChIKey: VIIPKRRSTUVGDE-NRFANRHFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 494.31
Compound (SMILES): NCCN1CCC(CCN2c3ccncc3Oc3ccc(Cl)cc32)CC1
InChIKey: JTIZNTMOQMLDDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 372.9, ALogP 4.04, HBA 5, HBD 1, PSA 54.62, QED 0.86
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCCc3cccc(Br)c3)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OVUBBMBHSXXVGJ-DMWMBDMSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 27.72 nM (pChEMBL 7.559999942779541)
Descriptors: MW 707.8, ALogP 7.19, HBA 6, HBD 3, PSA 98.58, QED 0.27
Compound (SMILES): Cc1nc(Cc2ccc(-c3ccccc3)cc2)nc(C(=O)N[C@@H](C)C(=O)O)c1O
InChIKey: RYWXUQFWLXUCRU-AWEZNQCLSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 2.95, HBA 5, HBD 3, PSA 112.41, QED 0.6
Compound (SMILES): Cc1ccccc1-n1cc(N(c2nc(C(N)=O)c(-c3ccc[nH]3)s2)C2CC2)cn1
InChIKey: XRIWCKRAACEBMJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 404.5, ALogP 4.03, HBA 6, HBD 2, PSA 92.83, QED 0.51
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: PBBUXCOFEYBRAY-CBXLNBFDSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 303.44, ALogP 0.93, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCc4c[nH]c5ccc(Cl)cc45)CC3)cccc21
InChIKey: XUVAGSBCUVZYBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 533.1, ALogP 5.77, HBA 5, HBD 1, PSA 61.34, QED 0.29
Compound (SMILES): CS(=O)(=O)c1sc(N2CCCc3ccccc32)c2c1[C@H](O)[C@H](F)C2
InChIKey: HQLKFQNQUHDYHU-IUODEOHRSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha (unknown origin)
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 367.47, ALogP 3.16, HBA 5, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): Cc1[nH]c(C(=O)N(CCc2ccccc2)c2nc3ccc(NC(=O)C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: OTTMHWYASXNSIK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 517.39, ALogP 5.15, HBA 5, HBD 3, PSA 115.39, QED 0.31
Compound (SMILES): Cc1ccc(CCNc2ncc3c(n2)CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]4[C@@H]5[C@@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]24C)C3)cc1
InChIKey: GZYJYPHZCFUHOV-HSFHYWLSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 168.07 nM (pChEMBL 6.78000020980835)
Descriptors: MW 642.93, ALogP 6.73, HBA 6, HBD 3, PSA 98.58, QED 0.3
Compound (SMILES): CC(C)(O)C#Cc1cnc2ccc(-c3[nH]cnc3-c3ccc(F)cc3)cc2c1
InChIKey: ZCULNSOZJNHUFZ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant human TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of ATP at Km concentration by radiometric scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.42, ALogP 4.55, HBA 3, HBD 2, PSA 61.8, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCc4c[nH]c5ccc(F)cc45)CC3)cccc12
InChIKey: LYUYECMQLHJEJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 501.63, ALogP 6.04, HBA 3, HBD 2, PSA 68.96, QED 0.3
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1)c1ccccc1
InChIKey: LNQKDBFEKGUQRI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 394.44, ALogP 4.95, HBA 4, HBD 4, PSA 98.49, QED 0.34
Compound (SMILES): CC(CCO)CC(C)c1ccccc1
InChIKey: VBARHQQFLPIUTB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux in presence of 5 uM AITC by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 19840 nM (pChEMBL 4.699999809265137)
Descriptors: MW 192.3, ALogP 3.2, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): Cc1nc(Cc2ccccc2-c2ccccc2)nc(C(=O)NCC(=O)O)c1O
InChIKey: IEWULXUACBQAOC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 377.4, ALogP 2.56, HBA 5, HBD 3, PSA 112.41, QED 0.61
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(=O)(=O)c2ccc(OC)cc2)n[nH]1
InChIKey: HFWHGFKYEPKSDY-MKMNVTDBSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 441.51, ALogP 3.2, HBA 6, HBD 2, PSA 110.38, QED 0.53
Compound (SMILES): COc1cc(CNCCCNc2c3c(nc4ccccc24)CCCCC3)ccc1O
InChIKey: MRSNVBSBCDEKRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 405.54, ALogP 4.81, HBA 5, HBD 3, PSA 66.41, QED 0.37
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1ccc(S(C)(=O)=O)cc1CN3
InChIKey: JPDBMBCNGPRIDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 541.72, ALogP 3.63, HBA 10, HBD 2, PSA 113.75, QED 0.51
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2ccc(F)cc2)s1)Cc1ccccc1
InChIKey: DGOFSOVDOATCOT-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 382.5, ALogP 4.81, HBA 3, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: YYXVQDZRELJUBX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 424.55, ALogP 2.88, HBA 8, HBD 1, PSA 86.54, QED 0.65
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4COC5(CCNCC5)C4)nc4ccsc34)c[nH]c12
InChIKey: IPGGHZCVPFPELS-OAHLLOKOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.56, ALogP 4.41, HBA 7, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): CCN(CC1CCN(c2ccc(C(=O)OC)cc2)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIKey: RRRMHBYKLFPBMU-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 567.75, ALogP 6.18, HBA 5, HBD 0, PSA 70.16, QED 0.2
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCc4c[nH]c5ccc(F)cc45)CC3)cccc21
InChIKey: HBDDSEVUUAKPMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 502.62, ALogP 4.86, HBA 5, HBD 1, PSA 61.34, QED 0.36
Compound (SMILES): Cc1nc(Cc2ccc(C(F)(F)F)cc2)nc(C(=O)NCC(=O)O)c1O
InChIKey: COSVVLAKJSWMCY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 369.3, ALogP 1.91, HBA 5, HBD 3, PSA 112.41, QED 0.74
Compound (SMILES): COCCNCc1ccc(Nc2nsc3c(-c4cccc(COc5ccc(CNCCOC)cc5Cl)c4C)cccc23)c(Cl)c1
InChIKey: ONTDXUIVLVSTHV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 71.22 nM (pChEMBL 7.150000095367432)
Descriptors: MW 665.69, ALogP 8.37, HBA 8, HBD 3, PSA 76.67, QED 0.09
Compound (SMILES): C/C(NCCCCNc1c2c(nc3ccccc13)CCCC2)=C(/N=N/c1ccc(C)cc1)C(=O)c1ccccc1
InChIKey: GAYUHXBNPCBEJJ-YYDZXFQBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 531.7, ALogP 8.1, HBA 6, HBD 2, PSA 78.74, QED 0.09
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(Cc5ccccc5)coc4c3)cc2)CC1
InChIKey: KGCSMEVSSKPBDK-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.5, ALogP 4.84, HBA 4, HBD 0, PSA 32.51, QED 0.5
Compound (SMILES): O=C(O)c1cnn(-c2ncc(Oc3ccccc3)cn2)c1
InChIKey: RBUDUAPGJQJUMW-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 282.26, ALogP 2.15, HBA 6, HBD 1, PSA 90.13, QED 0.79
Compound (SMILES): CN(c1ccccc1)c1ncc(NC(=O)CS)cn1
InChIKey: AOGCPAZUDKGVDA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate pre-incubated for 30 mins measured for 1 hr by fluorescence based analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.35, ALogP 2.11, HBA 5, HBD 2, PSA 58.12, QED 0.84
Compound (SMILES): CNC(=O)NCC(Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: IUOVQKZGUMSVKD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 441.58, ALogP 4.3, HBA 4, HBD 3, PSA 74.84, QED 0.39
Compound (SMILES): CCCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: LVDJKNQXHCSNIF-BQWMRNQGSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 289.42, ALogP 0.54, HBA 5, HBD 5, PSA 92.95, QED 0.38
Compound (SMILES): Cc1ccc(CC(CN(C)C)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: WUBIDLZLTGRHRA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.58, ALogP 4.93, HBA 4, HBD 1, PSA 36.95, QED 0.46
Compound (SMILES): N=C1/C(=N/Nc2ccc(Cl)cc2)C(N)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: HKAIASHUPOJOEI-NRVJXLISSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate incubated for 5 mins by EIA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 391.84, ALogP 1.52, HBA 7, HBD 4, PSA 150.02, QED 0.58
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4occc4c3)CC2)s1
InChIKey: SSQLQKZAKWUAOO-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 16.04 nM (pChEMBL 7.789999961853027)
Descriptors: MW 379.49, ALogP 4.11, HBA 5, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ncco4)nc3)nc(-c3cccnc3)nc21
InChIKey: NAHZPFSSZALDDJ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 398.43, ALogP 3.57, HBA 9, HBD 1, PSA 107.44, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)NCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIKey: RXZCQBVFKXULSG-HJOGWXRNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 544.89
Compound (SMILES): CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cn1
InChIKey: YZQNSGLJZOYKHY-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Activation of N-terminal His-tagged recombinant Escherichia coli ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 629.49, ALogP 6.53, HBA 5, HBD 1, PSA 71.95, QED 0.13
Compound (SMILES): CN(C)c1ccc(Nc2nc(C3=CCCC3)nc3ccccc23)cc1
InChIKey: PHIRYCFHZSXZSK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 330.44, ALogP 5.01, HBA 4, HBD 1, PSA 41.05, QED 0.73
Compound (SMILES): CCC(C(=O)c1ccc(OC)c2oc(C3CC3)cc12)n1cncn1
InChIKey: XULOVZVRRWFPAP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human N-terminal GST-tagged PDE4D7 (2 to 748 residues) expressed in baculovirus infected Sf9 insect cells using FAM-cyclic-3',5'-AMP as substrate measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 325.37, ALogP 3.74, HBA 6, HBD 0, PSA 70.15, QED 0.65
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: CGAGSHBMXYRDJN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 500.65, ALogP 4.45, HBA 8, HBD 1, PSA 86.54, QED 0.41
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCCC3)s2)c1
InChIKey: PTNASZCRASEXMI-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.65, ALogP 5.15, HBA 5, HBD 2, PSA 67.59, QED 0.46
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)N[C@H](C)/C=C/S(C)(=O)=O)n[nH]1
InChIKey: BCOGTWRAWDRSOP-BZYZDCJZSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.44, ALogP 2.15, HBA 5, HBD 2, PSA 101.15, QED 0.78
Compound (SMILES): Cc1c(COc2ccc(CNC(CO)CO)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNC(CO)CO)cc3Cl)nsc12
InChIKey: LZTKJONVMVAYAC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 697.69, ALogP 5.79, HBA 10, HBD 7, PSA 139.13, QED 0.07
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCn2cc(COc3ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C(O)S(=O)(=O)[O-])cc3)nn2)C(C)(C)C)cc1.[Na+]
InChIKey: ZKARFGVXTRBGDG-YSYJVYGXSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SAR-CoV-2 Main protease using Dabcyl-TSAVLQSGFRKMK-Edans as substrate incubated for 15 mins followed by substrate addition by FRET assay
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1139.37
Compound (SMILES): NC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21
InChIKey: OCDKMDSHWZVHJO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 259.24, ALogP 0.88, HBA 4, HBD 1, PSA 69.5, QED 0.74
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](NC(=O)[C@@H](N)CSC(c2ccccc2)c2ccccc2)[C@H]1O
InChIKey: MOZSWBIYGBLIEV-KGNLUTAVSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of human N-terminal His-tagged Puromycin-sensitive aminopeptidase extracted from Escherichia coli BL21 STAR (DE3) using alanine-4-methoxy-2-naphthylamide as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 582.13, ALogP 2.72, HBA 10, HBD 3, PSA 131.42, QED 0.24
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1ccc(F)cc1
InChIKey: WPEHLKGIPFSRNG-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 463.56, ALogP 3.69, HBA 5, HBD 3, PSA 80.47, QED 0.5
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6(F)COC6)cc5)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: AILCKNKUFNGVDY-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 586.66, ALogP 5.07, HBA 8, HBD 1, PSA 98.94, QED 0.28
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)O)c3)nc2c1
InChIKey: DOAJJDLKLZRTSV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.16
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: HIIKVYPOXUJXFU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of LPS/nigericin-induced caspase-1 activation
Measurement: IC50 = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 374.51, ALogP 4.75, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): O=C(NCc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)s1
InChIKey: WQBNYYNDFRQYTC-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.39, ALogP 4.25, HBA 4, HBD 1, PSA 72.24, QED 0.56
Compound (SMILES): O=c1c2sc(=S)n(-c3cccc(Cl)c3)c2nc(CBr)n1-c1ccc(Cl)cc1
InChIKey: KFAMVPJFOUUDPL-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 499.24, ALogP 6.17, HBA 6, HBD 0, PSA 39.82, QED 0.25
Compound (SMILES): CC(CF)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1
InChIKey: RUIXGIQQURRSDA-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 367.43, ALogP 2.31, HBA 5, HBD 0, PSA 73.12, QED 0.81
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: ZQFVQRJYNQHRAV-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.97, ALogP 5.67, HBA 3, HBD 4, PSA 81.84, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(=O)N[C@H](COCc1ccccc1)Cc1ccccc1)C(C)C
InChIKey: LXWDSHFLPIJHPM-SCHFLRGYSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of Escherichia coli GlpG extracted from Escherichia coli C43(DE3) using KSp96 as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 813.01, ALogP 2.93, HBA 8, HBD 6, PSA 200.9, QED 0.08
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc(N4CCCC4)nc3)CC2)s1
InChIKey: UQEQAEOCVVMOEV-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 8.76 nM (pChEMBL 8.0600004196167)
Descriptors: MW 409.56, ALogP 3.36, HBA 6, HBD 1, PSA 61.36, QED 0.78
Compound (SMILES): Clc1ccc(C[C@H]2CN3CCCC[C@H]3CN2C2CCN(c3ccccn3)CC2)cc1
InChIKey: AOSKFYIBNCPVDO-ZEQRLZLVSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Binding affinity to mouse His-tagged CHI3L1 assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.02, ALogP 4.49, HBA 4, HBD 0, PSA 22.61, QED 0.72
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)C5(CC5)C4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: FQMDDDDHAHHGQL-MRXNPFEDSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 573.51, ALogP 5.08, HBA 7, HBD 1, PSA 104.31, QED 0.34
Compound (SMILES): O=C1C(c2cc(-c3cccc(C(F)(F)F)c3)no2)=CS(=O)(=O)c2ccccc21
InChIKey: JMIUJYSGVXNRND-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 405.35, ALogP 4.37, HBA 5, HBD 0, PSA 77.24, QED 0.63
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(OCCF)cc2)cc1
InChIKey: QJTUVWUZZIDBHS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR assessed as inhibition constant by competitive binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 381.46, ALogP 3.83, HBA 6, HBD 3, PSA 99.08, QED 0.55
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Br)cc1)C(=O)NCCc1ccccc1
InChIKey: IOWJGAUCZDGHSV-XDJHFCHBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 461.38, ALogP 3.52, HBA 4, HBD 1, PSA 87.03, QED 0.58
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(c1ccc(NCCCN2CCCCC2)cc1)N1c2ccccc2Oc2ccccc21
InChIKey: XMXHVQKPXDFEKO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx preincubated 300 secs followed by addition of KCL/CaCl2 and measured for 300 secs in presence of Cav1 blocker nifedipine by calcium 6 dye based calcium influx assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 463.6, ALogP 5.61, HBA 5, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CC(c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C2CNC2)c(C)c1.Cl
InChIKey: VIFKQKXEOMGSJE-XAIDWERDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.64, ALogP 5.1, HBA 5, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): CCCOC1(C#Cc2cccc(OC)n2)CCN(Cc2cnc(NC(C)=O)s2)CC1
InChIKey: SXYVYXCZSNNKSK-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 182.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 428.56, ALogP 3.32, HBA 7, HBD 1, PSA 76.58, QED 0.68
Compound (SMILES): Cc1cc2nccn2nc1C1CCN(S(=O)(=O)c2cnn(C)c2Cl)CC1
InChIKey: IWCHADOFHCKEIA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 394.89, ALogP 1.99, HBA 7, HBD 0, PSA 85.39, QED 0.68
Compound (SMILES): COc1cc(Cc2c(-c3ccccc3)[nH]c3cc(C)ccc23)cc(OC)c1OC
InChIKey: PTIKSFBHIDVCFT-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 387.48, ALogP 5.76, HBA 3, HBD 1, PSA 43.48, QED 0.46
Compound (SMILES): CC(=O)Nc1cc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)C[C@H]4C)oc23)ccn1
InChIKey: MCTBSAVNHXJNFR-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 473.56, ALogP 1.62, HBA 8, HBD 1, PSA 117.75, QED 0.6
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc([C@H]2CC[C@@H](N)CC2)ncc1Cl
InChIKey: LLUDOXBYZJWRDG-OKILXGFUSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 267.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.96, ALogP 4.04, HBA 6, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): CNCC(=O)NCC(Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: DSIJIRQGZCFQOA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 455.61, ALogP 3.71, HBA 5, HBD 3, PSA 74.84, QED 0.36
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3nccc(C)n3)CC2)s1
InChIKey: ODQXZVQWLXXJAF-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 53.63 nM (pChEMBL 7.269999980926514)
Descriptors: MW 355.47, ALogP 2.46, HBA 6, HBD 1, PSA 71.01, QED 0.86
Compound (SMILES): N#Cc1ncc(C(=O)NCc2ccc(C(=O)NCc3ccccc3)cc2)cn1
InChIKey: HXFPIHLCUQLQKU-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 371.4, ALogP 2.21, HBA 5, HBD 2, PSA 107.77, QED 0.69
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NCCCS(C)(=O)=O)n[nH]1
InChIKey: FONMDSDUSIUVFF-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.43, ALogP 1.64, HBA 5, HBD 2, PSA 101.15, QED 0.7
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIKey: VOYKKOJVJDCTLL-YVEFUNNKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 423.5, ALogP 2.73, HBA 6, HBD 2, PSA 118.28, QED 0.63