lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(C(N)=O)nccc12
InChIKey: NJBQMRIGWFBEHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 316.36, ALogP 1.35, HBA 6, HBD 1, PSA 90.57, QED 0.92
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)CCC3)n(-c2cc(Cl)cc(Cl)c2)n1
InChIKey: URDZTOANMHSTSX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.42, ALogP 5.82, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): CC(=O)c1ccc(C(=O)N(C)C2CCN(C(=O)c3ccccc3Nc3ccnn3C)CC2)cc1
InChIKey: ZURYVCJOLFOBMS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 = 1909.5 nM (pChEMBL 5.71999979019165)
Descriptors: MW 459.55, ALogP 3.74, HBA 6, HBD 1, PSA 87.54, QED 0.57
Compound (SMILES): COC(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CCCC1
InChIKey: YTBBVCQPJXFQBH-VEIVPZTASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 609.72, ALogP 3.23, HBA 8, HBD 4, PSA 144.45, QED 0.29
Compound (SMILES): CCNC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(-c2cnn(C)c2)ncc1C#N
InChIKey: CCUFTWMGUUIZJE-KBPBESRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2191 nM (pChEMBL 5.659999847412109)
Descriptors: MW 352.4, ALogP 0.74, HBA 7, HBD 1, PSA 102.97, QED 0.87
Compound (SMILES): CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(O)cc1O
InChIKey: IMQDPJNTBGRWMN-LFIBNONCSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.5, ALogP 3.64, HBA 7, HBD 3, PSA 90.62, QED 0.52
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C1CC1
InChIKey: UAUIISPUXGSUCV-DMVQEWIISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.571 nM (pChEMBL 9.239999771118164)
Descriptors: MW 595.69, ALogP 2.7, HBA 8, HBD 4, PSA 144.45, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CCCN(CC(F)(F)F)C3)nc12
InChIKey: OZZZXYNMOPESRV-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.46, ALogP 4.22, HBA 5, HBD 0, PSA 43.06, QED 0.64
Compound (SMILES): COc1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCCC2)cc1-c1ccccc1NC(C)=O
InChIKey: UDBUGOFJVRJSHM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 501.58, ALogP 5.28, HBA 5, HBD 4, PSA 116.76, QED 0.26
Compound (SMILES): NCCCN(CCc1ccccc1)CC(=O)N(CCc1ccccc1)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: IZHCFMDCLZJGQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 242.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 522.72, ALogP 2.84, HBA 5, HBD 2, PSA 109.73, QED 0.32
Compound (SMILES): Clc1cc2c3c(c1)CNCCN3CC2
InChIKey: MDQPGZXLZQAZJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.69, ALogP 1.81, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C3(C(=O)Nc4ccc(C(=O)NO)cc4)CCCC3)cc2)c1
InChIKey: JDGWNZXLCXQQGK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.53, ALogP 4.88, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CCS(=O)(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: RZCOAAMJHKLYHQ-UXHICEINSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.62, ALogP 1.78, HBA 6, HBD 3, PSA 134.49, QED 0.51
Compound (SMILES): Cc1ccc2c3c1C(C)CN3CCNC2
InChIKey: MOBZMLUSNDWIQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 202.3, ALogP 2.02, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): CC(C)CNc1cccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: VYVCVQBNQXWFAL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.45, ALogP 3.96, HBA 4, HBD 2, PSA 58.43, QED 0.71
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2cc(-c3nc(CN4CCC(C)CC4)cs3)ccc21
InChIKey: XPHLOCCIHAJNPE-AMVVHIIESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.67, ALogP 5.51, HBA 8, HBD 1, PSA 80.98, QED 0.25
Compound (SMILES): Cc1c(C(=O)N/N=C\c2cccc(O)c2O)oc2cccc(O)c12
InChIKey: BULZUHFHJHEUFN-LSCVHKIXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 326.31, ALogP 2.62, HBA 6, HBD 4, PSA 115.29, QED 0.34
Compound (SMILES): COCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl
InChIKey: CKSVXBHBHLTQQY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 657.59, ALogP 4.19, HBA 8, HBD 3, PSA 137.93, QED 0.35
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1
InChIKey: KVPIXXSMHHXIPO-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 694.79, ALogP 3.48, HBA 11, HBD 3, PSA 177.39, QED 0.13
Compound (SMILES): CN(C)c1cc(-c2ccncc2)c(-c2cccc3ccccc23)nn1
InChIKey: GEAPHVHHVPDTKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 326.4, ALogP 4.42, HBA 4, HBD 0, PSA 41.91, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cc2cc(Cl)ccc2[nH]1
InChIKey: NCYOUYLIUPEHGF-DNTJNYDQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 366.63, ALogP 4.89, HBA 2, HBD 2, PSA 57.25, QED 0.5
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIKey: ZRBVBJDCLFSECV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 14090 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.52, ALogP 5.49, HBA 5, HBD 3, PSA 86.88, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCc4ccccc4)n3)nc2)CC1
InChIKey: VBACZDJYOLHJGZ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.95, ALogP 3.68, HBA 7, HBD 2, PSA 69.21, QED 0.6
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)OC5CCCCC5)C4)cc(C)nn23)cc1OC
InChIKey: UFNIEJZKONALQO-HXUWFJFHSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 493.61, ALogP 4.67, HBA 8, HBD 1, PSA 90.22, QED 0.53
Compound (SMILES): CC1CCCCN1C/C=C/C(=O)N1CCCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: XNMMHZYSMCHVHQ-BJMVGYQFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 616.14, ALogP 7.29, HBA 7, HBD 1, PSA 79.82, QED 0.21
Compound (SMILES): COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(C(F)(F)F)cc2)C1
InChIKey: JCXDGAMFXUHQBI-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in rat primary cortical neurons assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.47, ALogP 4.69, HBA 5, HBD 0, PSA 72.91, QED 0.51
Compound (SMILES): O=C(N[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1)c1ccnc2cccnc12
InChIKey: ARDLHSGXMZNXNJ-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 482.94, ALogP 4, HBA 8, HBD 1, PSA 111.37, QED 0.4
Compound (SMILES): Cl.Clc1cc(OC[C@@H]2C[C@H]3C[C@H]3N2)cnc1Cl
InChIKey: WWGMRWGWJXJQII-FGGSWVFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 149.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 259.14, ALogP 2.52, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): COc1ccc(/C=N/c2nnc3c4ccccc4nc(Nc4ccc(C)cc4N)n23)cc1O
InChIKey: JHVDBWWXZSPCGI-LGJNPRDNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-TK using PTK substrate after 40 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 439.48, ALogP 4.38, HBA 9, HBD 3, PSA 122.95, QED 0.27
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)CCCCCN)nc12
InChIKey: FUNKDCBNXPEVIP-LJQANCHMSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 410.57, ALogP 3.76, HBA 7, HBD 4, PSA 100.5, QED 0.34
Compound (SMILES): Cn1c(-c2nnc(-c3ccccc3)[nH]2)cc2sccc21
InChIKey: WMLXFGKIINQRBF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.36, ALogP 3.69, HBA 4, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): C#CC(=O)N1CCC(Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)CC1
InChIKey: RRVWOHOZIVWEIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 338.41, ALogP 1.92, HBA 3, HBD 3, PSA 91.22, QED 0.75
Compound (SMILES): COc1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)c(C)c1
InChIKey: RZOJDMDHEWPQFY-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 485.98, ALogP 5.46, HBA 7, HBD 0, PSA 77.77, QED 0.29
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccccc3)CC2)cc1
InChIKey: UMHFQDIDZBFZAX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 296.33, ALogP 2.48, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCC(O)CC1c1ccccc1
InChIKey: JTBTYGJFYMKDQG-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified cobra venom factor (1 uM), recombinant human complement factor B (expressed in drosophila cells and purified using standard methods) and human complement factor D (expressed in E. Coli, refolded and purified using standard methods). CVF-Bb complex at 3 nM concentration was incubated with test compound at various concentrations for 1 hour at room temperature in PBS pH 7.4 containing 10 mM MgCl2 and 0.05% (w/v) CHAPS. Human complement C3 substrate purified from plasma was added to a final concentration of 1 uM. After 1 hour incubation at room temperature, the enzyme reaction was stopped by addition of a cocktail of concentrated pan-protease inhibitors. The product of the reaction, C3a, was quantified by means of an enzyme-linked-immunosorbent assay. IC50 values were calculated from percentage of inhibition of CVF-Bb activity as a function of test compound concentration.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 334.46, ALogP 4.48, HBA 2, HBD 2, PSA 39.26, QED 0.74
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(CN3CCC(C(=O)O)CC3)cc1c2=O
InChIKey: DYFMZPVPJQIGOC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.4, ALogP 2.37, HBA 6, HBD 1, PSA 92.5, QED 0.56
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)ccnc3c2)nn1)C(F)(F)F
InChIKey: AIXHCLFWKXEGIY-OAQYLSRUSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.41, ALogP 4.84, HBA 5, HBD 1, PSA 63.83, QED 0.46
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(CO[N+](=O)[O-])cc1
InChIKey: CCNCSTVEOVJYEZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 369.42, ALogP 2.79, HBA 5, HBD 1, PSA 84.71, QED 0.6
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@H](O)C2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: LOGHPTLVAZULOZ-RGCFKVTRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 398.43, ALogP 2.16, HBA 4, HBD 3, PSA 87.66, QED 0.72
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@@H](O)C[C@@H]3CO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: UFLMZUYQFOUJIV-IHLOFXLRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 627.14, ALogP 6.04, HBA 8, HBD 2, PSA 104.41, QED 0.22
Compound (SMILES): Nc1cccc(C(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIKey: KBEVPEAJPAROJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 404.9 nM (pChEMBL 6.389999866485596)
Descriptors: MW 388.45, ALogP 0.51, HBA 5, HBD 2, PSA 126.8, QED 0.74
Compound (SMILES): O=C1c2ccccc2-c2cnn(-c3ccc(C(F)(F)F)cc3)c21
InChIKey: ACGVQENMECERIJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human HeLa cells transfected with HRE-firefly luciferase and cytomegalovirus-promoter expressing Renilla luciferase incubated for 12 hrs under 1% O2 condition by dual luciferase reporter gene assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 314.27, ALogP 4.1, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): COc1cc(C(=O)/C=C/c2c(F)cccc2F)cc(OC)c1OC
InChIKey: CTWCGYDTHCEYSA-BQYQJAHWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cells cotransfected with mCherry-CAXX assessed as increase in KRAS G12V-plasma membrane dissociation incubated for 48 hrs by quantitative confocal microscopic method
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 334.32, ALogP 3.89, HBA 4, HBD 0, PSA 44.76, QED 0.59
Compound (SMILES): Cc1nnc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)o1
InChIKey: VPJPODNUIYHZFU-XCQSDYEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 576.7, ALogP 5.5, HBA 8, HBD 1, PSA 93.74, QED 0.27
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-n2ccc3cccnc32)n1)c1cccc(Br)c1
InChIKey: ZFKBAWDTBBPHRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 487.38, ALogP 3.36, HBA 7, HBD 2, PSA 101.8, QED 0.37
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)C1=O
InChIKey: QDMKAQVMVBLGFR-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: In Vitro Binding Assay for DDR1: This assay is based on the intracellular domain of the DDR1 protein which contains the kinase active site. The recombinant protein additionally carries a GST-tag that can be recognized by an Eu-labeled anti-GST antibody. A tracer compound binding to the active site is labeled with a dye so that a FRET donor acceptor pair can be formed. Excitation energy absorbed by the Europium complex (350 nm flash light or pulsed laser) is transferred to a suitable fluorescent dye, if it is in close proximity. Compounds binding competitively with the tracer molecule will displace the bound tracer molecules and reduce the FRET signal in a dose dependent manner. Due to the long lifetime of the Eu excited state, the emission of the donor and the acceptor can be measured in time-gated mode such that most of the intrinsic fluorescence contributions have already decayed. This results in high sensitivity, excellent reproducibility and high data quality. This sensitive detection method enables protein concentrations below 20 nM.Protein, tracer and labeled antibody were obtained from commercial sources. The assay was performed in 384 low volume microtiter-plates with a final volume of 15 μl. Dose response curves were generated from 16 compound dilutions in DMSO as solvent compound dilutions, a solution containing protein and labeled antibody, and a solution containing the tracer which is added in the last step. The fluorescence of donor and acceptor were then measured after one hour incubation at room temperature. Every assay run was quality-controlled with dose response curves for two reference compounds.
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 446.51, ALogP 1.59, HBA 5, HBD 2, PSA 101.64, QED 0.63
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(c3cccc4ccccc34)C2)c1
InChIKey: FXHBWHKSSDDOHX-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 475.59, ALogP 5.98, HBA 4, HBD 0, PSA 45.14, QED 0.36
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCc5ccccn5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LQSLTLGPDRWAJR-RXJSGBQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 571.72, ALogP 6.21, HBA 6, HBD 1, PSA 67.71, QED 0.25
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1-c1ccccc1
InChIKey: XVVMNHILNINJSN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 164.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 357.33, ALogP 5.81, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CC(=O)NCC(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: VCMIKEGMMQOZIT-KKQCDPINSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 123.45 nM (pChEMBL 6.909999847412109)
Descriptors: MW 528.65, ALogP 1.12, HBA 6, HBD 3, PSA 137.21, QED 0.35
Compound (SMILES): c1ccc(CCCCNC2CCc3ccsc3CC2)cc1
InChIKey: VZUAQJKJAFSNFL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 299.48, ALogP 4.61, HBA 2, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCC(CO)CC1c1ccccc1
InChIKey: GPVRSVAIVVQZMJ-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B by TR-FRET based competition binding assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 348.49, ALogP 4.73, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): CCN(c1cc(/C=C/c2cccc(CN3CCOCC3)c2)cc(C(=O)NCc2c(C)c3c([nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: CIPWKFVSNRFCNS-OUKQBFOZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 638.85, ALogP 5.81, HBA 6, HBD 2, PSA 86.9, QED 0.27
Compound (SMILES): COC1(C)CN(c2cc(OC(C)C)c3ccnc(-c4ccn[nH]4)c3n2)C1
InChIKey: UTDUKFIRGUAYPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.43, ALogP 3.03, HBA 6, HBD 1, PSA 76.16, QED 0.76
Compound (SMILES): CC(C)[C@H](N)C(=O)N1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIKey: MECTVUDXWFGQGG-AWYNBESOSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1 by TOGA assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.24
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1
InChIKey: ZFOSHDCAWMHBGY-ZSOIEALJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.43, ALogP 3.18, HBA 5, HBD 1, PSA 70.5, QED 0.67
Compound (SMILES): CC(=O)NCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: PXOLEMOCHXOJJG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 309.32, ALogP 1.55, HBA 4, HBD 2, PSA 91.92, QED 0.9
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1Cc1cc(OC)cc(OC)c1
InChIKey: MHHSLKCQZMRDAV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 730.94, ALogP 5.09, HBA 12, HBD 3, PSA 133.42, QED 0.16
Compound (SMILES): COC(=O)CCc1cc2c3c(ccc(NS(=O)(=O)c4ccccc4OC)c3c1)N(C)C2=O
InChIKey: NKMWIHGBJHIWLM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli using H4K5AcK8Ac as substrate measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 365.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 454.5, ALogP 3.34, HBA 6, HBD 1, PSA 102.01, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: HUOMJWOJQZRJRS-SSFMOWBYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.67, ALogP 3.12, HBA 6, HBD 4, PSA 120.58, QED 0.45
Compound (SMILES): CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1cccc(C#N)c1
InChIKey: GBHPKFAYOYEVCP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 366.33, ALogP 2.58, HBA 7, HBD 2, PSA 140.06, QED 0.49
Compound (SMILES): CCN(CCCCC1OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1N(C)C
InChIKey: GKAYYTOYXUFWJA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 426.56, ALogP 4.67, HBA 6, HBD 0, PSA 51.24, QED 0.38
Compound (SMILES): CC(=O)NCC(=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: NVFPGPPZTSVFJJ-HJJDGDTKSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 100.16 nM (pChEMBL 7)
Descriptors: MW 500.6, ALogP 0.34, HBA 6, HBD 3, PSA 137.21, QED 0.35
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccccc1Cl)OCC1CCNCC1
InChIKey: SWCMGAVLLBRPAS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 362.83, ALogP 4.69, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3cnccn3)ccc21
InChIKey: KXCGWMLVBGOIMF-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 515.52, ALogP 4.61, HBA 7, HBD 1, PSA 99, QED 0.42
Compound (SMILES): Cn1cc(-c2ccc3nc(N4CCN(C5CCC5)CC4)ncc3c2)ccc1=O
InChIKey: LUZAYGLVUKAUQF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 375.48, ALogP 2.67, HBA 6, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): Cc1c(NCc2ccccc2N2CCNCC2)cnn(C)c1=O
InChIKey: NXPFNIFAOKSSHP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.41, ALogP 1.11, HBA 6, HBD 2, PSA 62.19, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccc(C(=O)Nc3ccccc3)s2)cc1
InChIKey: FFWIFCJWJAJINN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 3 mins by colorimetric assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.49, ALogP 5.92, HBA 3, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCC(=O)O)n([C@H](C)c1ccccn1)c(=O)n3C
InChIKey: WONGTYALYZMAGG-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.49, ALogP 3.63, HBA 9, HBD 1, PSA 125.27, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: DSABUOKTPFOKMP-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 951.15, ALogP -2.57, HBA 11, HBD 17, PSA 423.62, QED 0.02
Compound (SMILES): COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(C)nn23)cc1OC
InChIKey: ZYZKGZFKVOJKSO-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 2.58, HBA 7, HBD 2, PSA 89.78, QED 0.61
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCNC(C)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: GIDICTQVYWEXLA-AUXUOOQGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from Wistar rat delta opioid receptor incubated for 3 hrs by liquid scintillation counting method
Measurement: Ki = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 685.78, ALogP 1.75, HBA 8, HBD 8, PSA 234.67, QED 0.06
Compound (SMILES): O=C(CCCCCCCCCc1ccccc1)O[C@H](CBr)COP(=O)(O)O
InChIKey: IHTMTVSBHMPLJC-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 465.32, ALogP 4.77, HBA 4, HBD 2, PSA 93.06, QED 0.17
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIKey: MIIOBHGQUATGFU-QGZVFWFLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 520.56, ALogP 5.28, HBA 7, HBD 1, PSA 86.11, QED 0.39
Compound (SMILES): Cn1c(=O)c(C(=O)/C=C/c2nc3cc(F)ccc3[nH]2)c(-c2ccccc2)c2cc(Cl)ccc21
InChIKey: DQGPVLGXKRWKSL-VAWYXSNFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 457.89, ALogP 5.77, HBA 4, HBD 1, PSA 67.75, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cccc2[nH]c(-c3ccncc3)nc12
InChIKey: CMACQEDRXGKRBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 240.22, ALogP 2.53, HBA 4, HBD 1, PSA 84.71, QED 0.55
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCOCC2)cc1
InChIKey: CKBYHRUUVKOLSB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 13970 nM (pChEMBL 4.860000133514404)
Descriptors: MW 393.44, ALogP 2.32, HBA 7, HBD 2, PSA 100.97, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(-c3cccnc3)o2)cc1
InChIKey: MHRWASOXRBZKCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 19.46 nM (pChEMBL 7.710000038146973)
Descriptors: MW 302.31, ALogP 1.45, HBA 6, HBD 1, PSA 111.97, QED 0.78
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: XFWIODPEFJOXRN-CCUPELQVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 480.47, ALogP 2.97, HBA 9, HBD 0, PSA 109.6, QED 0.28
Compound (SMILES): CN(C)C(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIKey: NUCTUDYYCJZXFC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 533.68, ALogP 5.88, HBA 9, HBD 1, PSA 96.37, QED 0.31
Compound (SMILES): O=c1sn(C2CCCC2)c(=O)n1C1CCCCC1
InChIKey: QMBPPCUPQFQLEH-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 268.38, ALogP 2.69, HBA 5, HBD 0, PSA 44, QED 0.83
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccccc1C(F)(F)F
InChIKey: XPJLLPDBSQGADL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.26, ALogP 3.06, HBA 5, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccccc3F)CC2)c(=O)c2ccccc12
InChIKey: RCZAZRZHCQYMAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.56, ALogP 1.93, HBA 8, HBD 1, PSA 96.77, QED 0.45
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)c2ncc(CO)o2)[nH]1
InChIKey: BMEYTXZHJHHKPN-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 449.51, ALogP 3.95, HBA 8, HBD 3, PSA 140.15, QED 0.23
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(NC(C)=O)cc5)C4)cc(C)nn23)cc1OC
InChIKey: ALKNEKNJQANMSO-JOCHJYFZSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 564.67, ALogP 3.55, HBA 9, HBD 2, PSA 127.16, QED 0.33
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: CTAYPHKKCSAVNI-SDNWHVSQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 638.85, ALogP 5.81, HBA 6, HBD 2, PSA 86.9, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O
InChIKey: MKNBNYOBPMNZOO-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): CCN1C(=O)c2ccc(-c3c(C)nc4c(OCc5ccccc5)cccn34)cc2C1(C)C.Cl
InChIKey: VQENLMFJGDXNLE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 425.53, ALogP 5.6, HBA 4, HBD 0, PSA 46.84, QED 0.42
Compound (SMILES): C[C@@H](Oc1cncc(-c2cnn(C3CCN(CC4CC4)CC3)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: UEAWIPJHMFVRCQ-MRXNPFEDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.42, ALogP 6.58, HBA 5, HBD 0, PSA 43.18, QED 0.35
Compound (SMILES): CCN(CCC/C=C1\OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1OC
InChIKey: XDZYPFKZFCLSPH-MTJSOVHGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 411.5, ALogP 4.53, HBA 6, HBD 0, PSA 57.23, QED 0.42
Compound (SMILES): N#Cc1ccccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccccc4)cc3)cn2n1
InChIKey: BDWHDYCIHXZNJP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 444.5, ALogP 4.94, HBA 6, HBD 2, PSA 95.11, QED 0.39
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3cc(F)ccc3[nH]2)c1
InChIKey: DSIOFZXWEBFZJR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.51, ALogP 4.61, HBA 5, HBD 3, PSA 86.88, QED 0.42
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(=O)N(C)O)[C@H](c2ccccc2)C1
InChIKey: AJZSQFNARNIXQQ-MOPGFXCFSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 313.44, ALogP 4.7, HBA 2, HBD 1, PSA 40.54, QED 0.49
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC[C@H](O)CN1CCOCC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: VLXLPVASEPAORH-DOEKTCAHSA-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: Ki = 197.33 nM (pChEMBL 6.710000038146973)
Descriptors: MW 534.72, ALogP 1.17, HBA 8, HBD 4, PSA 128.36, QED 0.27