lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2)n(O)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: WHNYCZJJJALWHK-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 518.96, ALogP 4.43, HBA 6, HBD 4, PSA 133.55, QED 0.25
Compound (SMILES): Cl.O=C(N[C@@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2ccncc12
InChIKey: PDOLDQQBLOPZLF-OTYZVKEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cccc(-c3cccnc3)c2)c2cc3c(cc2O)OCO3)C1
InChIKey: VQYAYKBERKMFAS-OSMGYRLQSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 489.57, ALogP 4.87, HBA 7, HBD 2, PSA 93.15, QED 0.53
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(Oc3nc4ccccc4n4c(C(C)C)nnc34)cc2)c1
InChIKey: RILIYLBMRDNBTK-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 487.59, ALogP 5.61, HBA 7, HBD 1, PSA 98.48, QED 0.33
Compound (SMILES): Cc1nc(-c2ccc(O)c(C#N)c2)n(O)c1C(=O)O
InChIKey: GBWWACPNHLMSMJ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 228000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 259.22, ALogP 1.37, HBA 6, HBD 3, PSA 119.37, QED 0.7
Compound (SMILES): CCNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: XVZYEFVKTLWOOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.39, ALogP 5.36, HBA 5, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): Cl.Cn1cc(-c2ccc(CN(C(=O)[C@@H]3CCCN(c4cccc(OC(C)(C)C(=O)N5CCNCC5)c4)C3)C3CC3)cc2)cn1
InChIKey: PZQFZPICVVMZJX-HZPIKELBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 584.77, ALogP 4.08, HBA 7, HBD 1, PSA 82.94, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
InChIKey: WHRWPFLLMDQARV-IWRLWGISSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1107.35
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)C1(N2CCC2=O)C(=O)Nc2ccccc21
InChIKey: LHQMUNARCQVEIB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 357.45, ALogP 2.4, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)n2)ccn1
InChIKey: LSTZLSZSLAMBRG-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 442.44, ALogP 3.5, HBA 5, HBD 2, PSA 78.35, QED 0.61
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(Cl)c(C(F)(F)F)c3)N2)ccc1-n1cnc(C)c1
InChIKey: PDJGDPGGZKYDTO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.84, ALogP 4.28, HBA 7, HBD 1, PSA 73.56, QED 0.64
Compound (SMILES): COc1ccc(-c2noc(CO[C@H]3C[C@@H](N=C=S)C3)n2)cc1
InChIKey: FAJFJRIJAKZIHL-BJHJDKERSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 317.37, ALogP 2.9, HBA 7, HBD 0, PSA 69.74, QED 0.6
Compound (SMILES): O=C(Oc1ccc(OCc2ccccc2)cc1)N(Nc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JTRIZQWMYZHDES-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGE2 production incubated for 24 hrs by EIA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 508.98, ALogP 6.14, HBA 6, HBD 1, PSA 84.94, QED 0.29
Compound (SMILES): N=C1C(=O)N(CCCCNC(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)c2cc(-c3ccccc3)sc21
InChIKey: UPQGVVMSPGPEKY-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of recombinant human PTP4A3
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 503.67, ALogP 5.27, HBA 5, HBD 2, PSA 90.33, QED 0.38
Compound (SMILES): Nc1nc2cc(O[C@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3ccc5cncnc53)[C@@H]4O)ccc2cc1Br
InChIKey: YQIJJNQAUGANHO-JIGHVEHSSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 498.34, ALogP 2.56, HBA 9, HBD 3, PSA 128.54, QED 0.39
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: RXWIVBLHVJRQTG-OALUTQOASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 555.54, ALogP -0.84, HBA 9, HBD 4, PSA 201.17, QED 0.19
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2cccc3nonc23)c(CNC(CO)(CO)CO)cc1Cl
InChIKey: UDWSMIOKSVMFRB-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 7.05 nM (pChEMBL 8.149999618530273)
Descriptors: MW 684.09, ALogP 5.14, HBA 11, HBD 4, PSA 148.56, QED 0.13
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)nc2[nH]cc(F)c12
InChIKey: SFZJDVLABFTIAQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.43, ALogP 3.44, HBA 6, HBD 5, PSA 123.83, QED 0.33
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)c(OC)c1C
InChIKey: YDLNHZCBARMOQT-QWAKEFERSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 577.77, ALogP 7.4, HBA 7, HBD 2, PSA 89.55, QED 0.17
Compound (SMILES): NCCCC[C@]1(C(=O)O)CN(Cc2ccccc2)CCP1(=O)O
InChIKey: ZNSVXALGZJWZDW-MRXNPFEDSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 340.36, ALogP 1.73, HBA 4, HBD 3, PSA 103.86, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Cl)nc(Nc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: ZKLRDTWIXWAQRY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 469.88, ALogP 5.67, HBA 7, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CN[C@H](C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O)C(C)C
InChIKey: UUBALAITJHUACX-RHYQMDGZSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.21
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2cccc(Oc3ccccc3)c2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: HDQRAWQBCRVHIB-YTTGMZPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 571.63, ALogP 6.27, HBA 5, HBD 3, PSA 119.75, QED 0.17
Compound (SMILES): COc1ccc(N2/C(=N/c3ccc(I)cc3)CC2c2ccc(Cl)cc2Cl)cc1
InChIKey: PFVNNQVAUNHXGC-XTCLZLMSSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 523.2, ALogP 7.29, HBA 2, HBD 0, PSA 24.83, QED 0.34
Compound (SMILES): CNCCNC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: KXMCXWIKNPHUNV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.8, ALogP 3.89, HBA 3, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cccc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: CAZIGEHCBGMUHD-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 397.86, ALogP 5.27, HBA 3, HBD 2, PSA 79.54, QED 0.63
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cccnc3cc2OC)[nH]1
InChIKey: QKTFKZLLNYCXES-FTJBHMTQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 545.73, ALogP 5.84, HBA 6, HBD 2, PSA 100.21, QED 0.26
Compound (SMILES): COc1ccc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIKey: QCRTVBLSQMFWPH-LYVYPOQBSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 737.62, ALogP 10.8, HBA 4, HBD 1, PSA 76.07, QED 0.2
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Oc4ccccc4Cl)ccc32)cs1
InChIKey: JAPSMYSZFOTZPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 383.86, ALogP 4.89, HBA 5, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Sc4[nH]nnc4C(=O)O)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: HESBKZYQLSNUJF-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of recombinant human GOX expressed in Escherichia coli C41 (DE3) using glycolate as substrate preincubated for 10 mins followed by substrate addition measured by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 655.72, ALogP 3.99, HBA 11, HBD 4, PSA 207.04, QED 0.16
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: VXNGRJYOYXAYSC-AHKZPQOWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 442.56, ALogP 4.7, HBA 4, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCC#N)c2)s1
InChIKey: OZQMUXXGGUOCJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.46, ALogP 4.65, HBA 6, HBD 1, PSA 75.22, QED 0.5
Compound (SMILES): COc1cc2ncnc(Sc3nc[nH]n3)c2cc1OCCCN1CCOCC1
InChIKey: SCMJBUNTGNFBQR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 402.48, ALogP 2.01, HBA 9, HBD 1, PSA 98.28, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2nc3ccccc3s2)cc1
InChIKey: FGANEQSGFOENPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 204.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 376.46, ALogP 1.67, HBA 6, HBD 3, PSA 114.18, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(c2cc(N3CCCCC3C)c(F)cc2[N+](=O)[O-])CC1
InChIKey: RALWBYSJSZFQOD-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.45, ALogP 3.39, HBA 6, HBD 0, PSA 79.16, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@H]1CC[C@H](N)CC1)OCCCCCCCCCCCCCC.Cl
InChIKey: VZJZCISEILCZGO-MMCIQVQESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam2CSK4-induced TLR2/TLR6 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.04, ALogP 10.42, HBA 4, HBD 2, PSA 73.58, QED 0.07
Compound (SMILES): N[C@@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc6cnccc6c5)n4n3)cc2)C1
InChIKey: RKNGTCDEHZFRSK-HSZRJFAPSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK2 (1 to 465 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 448.53, ALogP 4.17, HBA 6, HBD 1, PSA 89.41, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCOCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: BDQOZZHKPLEEEM-GEFUHLBYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 730.66, ALogP 7.78, HBA 8, HBD 1, PSA 114.32, QED 0.18
Compound (SMILES): c1cc(-c2n[nH]c3ccc(-c4nncn4C4CCC4)cc23)cc(-n2cnc(C3CC3)c2)c1
InChIKey: UKMFYECRYATMFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 in human HEK293 cells transfected with AP1 assessed as inhibition of AP1-induced firefly luciferase activity preincubated for 1 hr followed by PMA stimulation and measured after 6 hrs by luciferase reporter assay
Measurement: IC50 = 7276 nM (pChEMBL 5.139999866485596)
Descriptors: MW 421.51, ALogP 5.28, HBA 6, HBD 1, PSA 77.21, QED 0.42
Compound (SMILES): NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LMGBTFIGXPHPND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 504.68, ALogP 2.99, HBA 6, HBD 2, PSA 85.15, QED 0.58
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VQCZOBZKBAZEJU-OUOHYALTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 931.16, ALogP -0.49, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1C(C)COC
InChIKey: HJQITIVMLWWCQS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.47, ALogP 4.22, HBA 8, HBD 0, PSA 84.43, QED 0.45
Compound (SMILES): COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(SC)cc2)c(OC)cc1O
InChIKey: QADWTEIFYFLHLO-LMSSTIIKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 89.81 nM (pChEMBL 7.050000190734863)
Descriptors: MW 630.83, ALogP 4.5, HBA 8, HBD 3, PSA 125.4, QED 0.2
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)CN2CCS(=O)(=O)CC2)nc1-c1cnn(C(C)C)c1
InChIKey: IBJWEQLGJBSZHA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 509.64, ALogP 2.59, HBA 9, HBD 1, PSA 113.32, QED 0.54
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(c3ccccc3)CC4=O)cc2)c1
InChIKey: XHBPKYNEBVKBBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 473.55, ALogP 4.59, HBA 6, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): CCOC(=O)NNC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
InChIKey: GPEPITOWXAKOSB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by multi-well spectrophotometry
Measurement: IC50 = 11.95 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.4, ALogP 1.76, HBA 6, HBD 2, PSA 102.32, QED 0.66
Compound (SMILES): C#CCN(C)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: UAAPLIWBESOIPZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated for 5 mins followed by addition of Kynuramine substrate and measured after 30 mins by plate reader method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 259.69, ALogP 2.08, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CC(C)c1cc(F)c(F)c2c1CC(=O)NS(=O)(=O)c1nn(cc1F)C(C)(C)COc1cc-2ccn1
InChIKey: JQGGUGOGMMPUTR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human whole blood assessed as reduction in nigericin-induced IL-1beta level preincubated for 3 hrs followed by nigericin addition and measured after 1 hrs by AlphaLISA assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 508.52, ALogP 3.66, HBA 7, HBD 1, PSA 103.18, QED 0.54
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(C1CC1)c1ccncc12.[Na+]
InChIKey: PSJTZNIWJPKGQS-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 263.3, ALogP 3.96, HBA 2, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCCCc4cn(CCOCCO)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: MDDTXWKBXKJAGB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 613.67, ALogP 4.83, HBA 11, HBD 1, PSA 135.14, QED 0.12
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccc(Cl)cc3)cccc21
InChIKey: ZBQQKKVZHBBGSY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 440.95, ALogP 4.7, HBA 5, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)c(F)c4)CC3)c2n1
InChIKey: SWRWDZXTXMXZOR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 428.94, ALogP 4.23, HBA 5, HBD 1, PSA 50.28, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)OC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc1
InChIKey: GFHDQRKCGXPMNP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 543.44, ALogP 3.22, HBA 7, HBD 3, PSA 134.69, QED 0.46
Compound (SMILES): CC(C)c1ccc(CN2CCS(=O)(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: NYKXCRLJKONENG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4207 nM (pChEMBL 5.380000114440918)
Descriptors: MW 423.56, ALogP 2.07, HBA 5, HBD 1, PSA 100.78, QED 0.79
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3ccc(F)cc32)cc1
InChIKey: PFBPNIBNORWODE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 314.36, ALogP 3.29, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GZJIPUXBBMCZCH-UNHORJANSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1111.32
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4cc(-c5noc(C(F)(F)F)n5)ccc4[nH]3)c2)nc2ccccn12
InChIKey: JAJHZQMZEXOYNC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged human recombinant full length HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release measured every 5 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.52, ALogP 6.82, HBA 7, HBD 2, PSA 96.93, QED 0.27
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
InChIKey: ZHLMZMGUSDYXJC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bak derived peptide from Bcl-xL (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 896.6 nM (pChEMBL 6.050000190734863)
Descriptors: MW 887.98, ALogP 8.64, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1
InChIKey: MEXBWEBSXKCCSI-WDYNHAJCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant FLAG-tagged HDAC2 expressed in Sf9 cells incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 586.78, ALogP 6.81, HBA 7, HBD 1, PSA 97.56, QED 0.21
Compound (SMILES): COc1ccc(/C(C)=N\OCC(=O)N2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: FNQKMGFRSDCOQF-QJOMJCCJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of C-terminal 6His-tagged human PDE4D3 expressed in baculovirus infected Sf9 insect cells assessed as reduction in 5'-AMP formation using cAMP as substrate by NADPH-coupled assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 404.51, ALogP 3.39, HBA 6, HBD 0, PSA 69.59, QED 0.51
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: QLEAZXNEYDHBJE-BAQBVXSRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 930.63, ALogP 3.65, HBA 6, HBD 6, PSA 185.51, QED 0.07
Compound (SMILES): COc1ccc(/C=C/c2coc3ccccc3c2=O)cc1
InChIKey: KGESUPZVAQIVEH-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using pargyline as incubated for 20 mins measuring increase in emission signal at 310 nm multimode plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 3.97, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2c(F)cccc2Cl)CC1
InChIKey: GSZBSIFTSTXFAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 443.87, ALogP 4.99, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): CCC[C@@H]1CN([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C(=N)N1CC1CCC(C(C)(C)C)CC1
InChIKey: ZCARHYRCAXXMFO-BFZVMRKTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 597.98, ALogP 7.19, HBA 3, HBD 3, PSA 72.69, QED 0.24
Compound (SMILES): O=C(O)CCCCCSc1nnc(-c2ccncc2)n1-c1ccccc1
InChIKey: ANRGNNSUQLCKLH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 368.46, ALogP 4.07, HBA 6, HBD 1, PSA 80.9, QED 0.45
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCCN1CCN(c2ccccn2)CC1
InChIKey: QIWDESFBOGLASL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.9, ALogP 3.69, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)(c2ccccn2)N1
InChIKey: PWTMEJOXAUSTDY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE (AA34 to 660) assessed as cleavage of fluorescent substrate using 5FAM-LAQAVRSSSRK-5TAMRA as substrate by biochemical assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 445.88, ALogP 2.04, HBA 5, HBD 2, PSA 94.64, QED 0.69
Compound (SMILES): COc1cc(OC)cc(-c2cncc(-c3nc4cc(C)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: SEJXOCKJSJRSPQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 443.55, ALogP 4.55, HBA 6, HBD 2, PSA 89.29, QED 0.47
Compound (SMILES): CC(C)(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: VYNVIHJDBGWNKO-WUFINQPMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 430.64, ALogP 5.02, HBA 3, HBD 3, PSA 44.29, QED 0.4
Compound (SMILES): CNCc1ccc2c(c1)[C@@H](CCC(O)CO)[C@H](CNC(=N)N)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: USDYYEAFZFCNDH-CIOOZTDDSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 A4 infected in dog Cf2Th-CD4/CCR5 cells assessed as inhibition of viral entry incubated for 30 mins prior to infection and and further incubated for 48 to 72 hrs in presence of firefly D-luciferin free acid and ATP by single-round infection luciferase assay
Measurement: IC50 = 98900 nM (pChEMBL 4)
Descriptors: MW 535.02, ALogP 1.32, HBA 6, HBD 8, PSA 172.59, QED 0.13
Compound (SMILES): C#CCNC1CCc2c(SCCc3cccc(F)c3)cccc21
InChIKey: KDNDKBGYZQGLLX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 325.45, ALogP 4.37, HBA 2, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChIKey: IGIRIPQQEQZJIY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): CCCCOc1ccc([C@]2(C(F)(F)F)CC(c3ccc(C)cc3)=C(c3nnn[nH]3)C(=O)N2)cc1
InChIKey: QDTBBCYKVUPOTQ-QHCPKHFHSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 471.48, ALogP 4.58, HBA 5, HBD 2, PSA 92.79, QED 0.49
Compound (SMILES): CC(C)(C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1CCOCC1
InChIKey: NDJFPJNHWITLET-CLCZQPDDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 preincubated for 1 hr followed by CD3 and CD28 stimulation measured after 20 hrs by AlphaLISA method
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 668.65, ALogP 5.74, HBA 5, HBD 1, PSA 75.71, QED 0.31
Compound (SMILES): COc1ncncc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: AMELJVPICZIIPB-VIFPVBQESA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.33, ALogP 2.51, HBA 8, HBD 1, PSA 107.71, QED 0.71
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AZPZBPNFCIMCGA-SIDQARSZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 902.12, ALogP 0.17, HBA 12, HBD 9, PSA 280.52, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(N4CCCC4=O)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: MWLSQYWAMNFBDY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 613.67, ALogP 4.29, HBA 8, HBD 2, PSA 148.48, QED 0.29
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: CPAHREFSCZMQCN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 542.59, ALogP 5.74, HBA 7, HBD 1, PSA 93.01, QED 0.33
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(OCc2ccccc2)c1
InChIKey: ZGEZSQZWOXTZEK-QRVIBDJDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 400.45, ALogP 6.21, HBA 2, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)N1CCC(NC(=O)c2nccs2)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: DFINWNNMGCBCLX-YIUPACBUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20s proteasome beta 5c subunit using suc-WLA-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 468.2 nM (pChEMBL 6.329999923706055)
Descriptors: MW 699.83, ALogP 2.73, HBA 8, HBD 5, PSA 177.92, QED 0.13
Compound (SMILES): Cc1c(OC[C@@H](C)COc2ccc(C(=O)O)cc2Cl)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: LHSZYGNJLBIEBM-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 448.94, ALogP 5.77, HBA 5, HBD 2, PSA 93.06, QED 0.47
Compound (SMILES): NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: XYUKAKFBAWCQRY-MIYFUGHMSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 538.05, ALogP 2.24, HBA 10, HBD 4, PSA 170.52, QED 0.3
Compound (SMILES): NC(=O)C1CN(Cc2ccc3c(c2)OCO3)c2ccccc2O1
InChIKey: QUFGGKUZXSCLMV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 312.33, ALogP 1.67, HBA 5, HBD 1, PSA 74.02, QED 0.93
Compound (SMILES): COc1nn(CC(F)(F)F)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: DXWUXPKKSJLAJZ-VIFPVBQESA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.34, ALogP 3.48, HBA 8, HBD 1, PSA 99.75, QED 0.56
Compound (SMILES): COc1ccc2c(O)c(C(=O)Nc3ccc(CN)cc3)ccc2c1.Cl
InChIKey: FIHKGTSOGOIHCC-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Competitive inhibition of KLK6 (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins by Dixon plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.36, ALogP 3.27, HBA 4, HBD 3, PSA 84.58, QED 0.69
Compound (SMILES): CN(c1ncco1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: UJTFCLIVEBAYJY-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 381.37, ALogP 2.57, HBA 9, HBD 1, PSA 93.61, QED 0.56
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)C3CCCCC3)[C@@H]1CO2
InChIKey: WKJMTLYAUGYPDE-IFMALSPDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 402.54, ALogP 3.31, HBA 5, HBD 1, PSA 60.03, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@H]1CCCN1)OCCCCCCCCCCCCCC.Cl
InChIKey: JAQIYHHIODKRPM-RKXZMHEPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam2CSK4-induced TLR2/TLR6 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.98, ALogP 9.66, HBA 4, HBD 2, PSA 59.59, QED 0.08
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOCCCCOc3cccc2c3)cc1OC
InChIKey: OMGPIDRAHNFBAN-FMXQOUBESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 773.96, ALogP 8.25, HBA 10, HBD 0, PSA 111.22, QED 0.21
Compound (SMILES): COc1ccc2nc(N3CCC(C(CC#N)n4cc(-c5ncnc6[nH]ccc56)cn4)CC3)sc2c1
InChIKey: PCOYIUXQMCLNDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant N-terminal His6-tagged VEGFR2 expressed in baculovirus infected Sf21insect cells using biotin-labeled EQEDEPEGDYFEWLE peptide as substrate incubated for 20 mins in presence of ATP by plate reader assay
Measurement: IC50 = 2058 nM (pChEMBL 5.690000057220459)
Descriptors: MW 484.59, ALogP 4.81, HBA 9, HBD 1, PSA 108.54, QED 0.37
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(O[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DMUSMYYDKCXFKR-GOCITDOZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 545.09, ALogP 6.14, HBA 6, HBD 3, PSA 95.17, QED 0.22
Compound (SMILES): CC(C)c1ccc(CN(C)C(=O)[C@@H]2CCCN(c3cccc(OC(C)(C)C(=O)N4CCNCC4)c3)C2)cc1.Cl
InChIKey: BLPDEOIUDGKHNQ-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 520.72, ALogP 4.27, HBA 5, HBD 1, PSA 65.12, QED 0.56
Compound (SMILES): Cl.Nc1c2c(nc3cccc(Cl)c13)CCCC2
InChIKey: YTBDDSDAOSLSRX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): Cc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)o1
InChIKey: ATAVBALWDGSEPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 2997 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.5, ALogP 3.95, HBA 6, HBD 1, PSA 73.47, QED 0.45
Compound (SMILES): Cc1nccc(N2CCCc3nc([C@]4(NC(=O)c5ccc(F)cc5)C[C@@H]4C)ccc32)n1
InChIKey: FOBMFHHWWZOPLN-OWJWWREXSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS stimulated human whole blood assessed as reduction in kynurenine production using tryptophan as substrate preincubated with compound for 15 mins followed by incubation with IFNgamma/LPS for overnight by LC/MS/MS analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.49, ALogP 4.07, HBA 5, HBD 1, PSA 71.01, QED 0.69
Compound (SMILES): COc1ccccc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: YSJHXKOMHWRLNV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 394.52, ALogP 4.13, HBA 4, HBD 2, PSA 59.59, QED 0.6