lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)[C@H]1CC(=O)N(C[C@@H]2CCCNC2)C1
InChIKey: RBZIYGFPUJDENM-APWZRJJASA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.97, ALogP 3.84, HBA 6, HBD 2, PSA 100.36, QED 0.56
Compound (SMILES): CCOC(=O)Cn1c2ccc(OC)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: QQFXSUBMUAPPIA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Potentiation of cGAMP-induced human STING pathway activation expressed in HEK293 cells assessed as cGAMP EC50 at 100 uM incubated for 48 hrs by QUANTI-Blue solution based spectrophotometric analysis (Rvb = 9.77 microM)
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 369.42, ALogP 3.35, HBA 6, HBD 0, PSA 66.76, QED 0.51
Compound (SMILES): Cn1cc(-c2ccncc2)nc(-c2cc(Cl)ccc2F)c1=O
InChIKey: HSCINYMWAHKRBG-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human N-terminal GST-tagged TGFbetaR2 (190 to end residues) expressed in baculovirus infected Sf9 insect cells using MPB peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.74, ALogP 3.3, HBA 4, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccc[nH]2)CC1c1cnc2ccccc2c1
InChIKey: IWZZBEULIWPEDN-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Binding affinity to P2Y6R (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.39, ALogP 3.11, HBA 4, HBD 2, PSA 98.65, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3ncnc4oc(-c5cnn(C)c5)c(-c5cccc(N)c5)c34)cc2)c(=O)n1-c1ccc(F)cc1
InChIKey: HMIOLNAWNNYHFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 627.64, ALogP 6.52, HBA 10, HBD 2, PSA 143.09, QED 0.19
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: XXPHRLRWVLYZBP-JOCHJYFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome using alpha-napthoflavone as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.76, ALogP 4, HBA 11, HBD 1, PSA 102.85, QED 0.42
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccccn3)cc12
InChIKey: OQAXMSONBVCGKG-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 424.5, ALogP 2.97, HBA 5, HBD 4, PSA 116.34, QED 0.23
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(CC5CCOCC5)c4n3)cc2)CC1
InChIKey: SOSUWWIDVHAAJV-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.59, ALogP 4.13, HBA 7, HBD 1, PSA 58.45, QED 0.63
Compound (SMILES): C[C@H]1CN(c2nc3ccccc3s2)CCCN1C(=O)c1cc(F)ccc1-n1nccn1
InChIKey: LZVMCSXGZQJJPL-HNNXBMFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]5IBOM from OX2R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.52, ALogP 3.76, HBA 7, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): Cc1ccc(-c2csc(-c3cccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)c3)n2)cc1
InChIKey: LFBUFCCINPOMMF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 552.12, ALogP 6.48, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OCCO)nc2N1C1CCCC1
InChIKey: JIFQKOIYENHWGM-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 7845 nM (pChEMBL 5.110000133514404)
Descriptors: MW 544.1, ALogP 3.5, HBA 9, HBD 2, PSA 97.3, QED 0.52
Compound (SMILES): CN1CCC(Nc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: PRXUWGOLMWMTQI-DIVCQZSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 632.65, ALogP 7.86, HBA 7, HBD 3, PSA 78.24, QED 0.19
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(Cl)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: YVIWAEHUZYMEMJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-fused human PPAR-delta transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 263.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 416.91, ALogP 4.64, HBA 3, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): O=C(O)CCCOc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: JJLAAMSXNYQLPR-RZDIXWSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 514.47, ALogP 5.48, HBA 5, HBD 3, PSA 106.12, QED 0.29
Compound (SMILES): O=c1c(NCCc2cccs2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: TVWONVWBECUXAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 332.81, ALogP 3.4, HBA 5, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(c1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1)N1CCC[C@H]1CO
InChIKey: UUMNNQDPTFAARA-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 604.74, ALogP 2.62, HBA 10, HBD 3, PSA 128.21, QED 0.34
Compound (SMILES): Cc1csc(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CN3CCN(CCn4c(CCc5ccc(OCCCN(C)C)cc5)nc5cc(-c6c(C)noc6C)ccc54)CC3)C(C)(C)C)cc2)n1
InChIKey: ZCAOUZMHVSTCNB-TYXXIYOTSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1156.55
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCC(=O)NO
InChIKey: VVTQLWWNGJZVCY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant GST-tagged human HDAC6 extracted from Sf9 insect cells using fluorogenic substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 377.44, ALogP 3.33, HBA 5, HBD 3, PSA 83.48, QED 0.43
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)C(O)c1ccc(Cl)c(Cl)c1
InChIKey: SQJPCTAGKZBIIZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal His-GST-tagged human RIPK1 (1 to 324 residues) extracted from baculovirus Sf9 cells incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 524.33, ALogP 4.83, HBA 6, HBD 3, PSA 105.54, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3cccc(C#N)c3)cs2)c1
InChIKey: PWYXRYKVMKYUSX-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 397.48, ALogP 3.91, HBA 5, HBD 2, PSA 99.06, QED 0.68
Compound (SMILES): O=C(NC1CCOCC1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: RREUJKDKWCRGAK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 483.97, ALogP 5.18, HBA 4, HBD 3, PSA 78.79, QED 0.43
Compound (SMILES): Cc1c(C(=O)NNC(=O)Nc2ccccc2)sc2nc3ccccc3n12
InChIKey: ZAIXJKNFYYBUFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 206.26 nM (pChEMBL 6.690000057220459)
Descriptors: MW 365.42, ALogP 3.32, HBA 5, HBD 3, PSA 87.53, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1
InChIKey: XIAJOHGFYYGBFJ-GFCCVEGCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 366.37, ALogP 1.46, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4cc(Cl)c(Cl)c(Cl)c4)nc3C2)cc1
InChIKey: ICROUYHZVDAVQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 448.74, ALogP 6.1, HBA 5, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl
InChIKey: WHFUFGYNFNBQQP-BJMVGYQFSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 537.45, ALogP 5.77, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): N#Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: FVMYBPBOAPQFCW-ZMTVJDMPSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of autophosphorylation AXL (unknown origin) expressed in HEK293 cells assessed as NanoLuc activity associated with phosphorylated proteins measured after 1 hr incubation by intracellular pAXL-ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 538.66, ALogP 5.95, HBA 6, HBD 1, PSA 90.72, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(N)ccc1/N=N/c1ccccc1
InChIKey: SUFHFQNUEPENNM-FBQNGNFFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of his tagged SARS-CoV-2 nsp12 in HEK-293T cells cotransfected with pCoV-GLuc incubated for 24 hrs in the presence of coelenterazine-h by Gaussia luciferase reporter assay
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 444.56, ALogP 4.66, HBA 8, HBD 3, PSA 131.06, QED 0.51
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: ABGKXXZXJCHFRF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 452.43, ALogP 5.11, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CCN1CCCCCN2/C(=N/S(=O)(=O)c3ccc(O)c(c3)C1=O)Sc1c(Cl)ccc(O)c12.Cl
InChIKey: ITQFQIHYRROSPR-VZXGSGAOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 496.01, ALogP 4.05, HBA 7, HBD 2, PSA 110.51, QED 0.61
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(/C(C)=C/c3ccccc3)nc2c1
InChIKey: ODCOFYXHXQVVCK-FMIVXFBMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD2 (349 to 460 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 322.36, ALogP 3.5, HBA 4, HBD 1, PSA 64.21, QED 0.8
Compound (SMILES): CCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
InChIKey: JAHXBUXBMVKFHR-NJAFHUGGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 10556 nM (pChEMBL 4.980000019073486)
Descriptors: MW 271.4, ALogP 3.47, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3c[nH]cn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: NETLBLZKAAXPDW-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.58, ALogP 2.5, HBA 7, HBD 4, PSA 115.4, QED 0.36
Compound (SMILES): Cn1nnc(-c2c(CC(=O)N(C3CC4(CC4)C3)[C@@H](C(=O)NC34CC(C)(C3)C4)c3ccccc3Cl)cnn2C)n1
InChIKey: VISPMBIEPDUAHZ-JJKUMZFKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 549.08, ALogP 3.38, HBA 8, HBD 1, PSA 110.83, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccccc43)C(=O)N2C2CC2)cc1
InChIKey: MLHUUOLCASLXHL-XTRLNYPVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase II catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 440.51, ALogP 2.42, HBA 6, HBD 2, PSA 121.93, QED 0.71
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCC(=O)[C@@H]3CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C4CCCCC4)C(=O)N3)C(N)=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIKey: WNJSYTIXYOFSLF-OVDHFAKBSA-O
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Competitive binding affinity to human Integrin alpha5beta1 incubated for 1 hrs in presence of fibronectin by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1387.76
Compound (SMILES): Cc1csc(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC(=O)CN3CCN(CCn4c(CCc5ccc(OCCCN(C)C)cc5)nc5cc(-c6c(C)noc6C)ccc54)CC3)C(C)(C)C)cc2)n1
InChIKey: YHFJHCLNCJNATP-FIQOJKKOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1072.39
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2ccc(F)c(F)c2)N=C(N)N1C(=O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIKey: GQJXPJQEGCYZJM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 1344 nM (pChEMBL 5.869999885559082)
Descriptors: MW 500.39, ALogP 1.8, HBA 9, HBD 1, PSA 135.78, QED 0.38
Compound (SMILES): COc1cccc(-c2c(CC(=O)N(C3CCCC3)C(C(=O)NC34CC(C)(C3)C4)c3ccccc3)cnn2C)c1F
InChIKey: ONCKQUBOVIPKFS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 544.67, ALogP 5.35, HBA 5, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc2ccccc2c1
InChIKey: LDROPEYYPUPGHY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.5, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: WEYFDJWBKSSMGR-IHSPPPAMSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 543.69, ALogP 4.26, HBA 6, HBD 1, PSA 91.42, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccc2[nH]ccc2c1
InChIKey: CFZCZKIZDCBNIU-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 296.76, ALogP 4.47, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)cc1F
InChIKey: JJWHQRIKRLRICS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by automatic patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): CCOC(=O)c1c(OC(=O)c2ccc(Cl)cc2)sc2c1CCCCC2
InChIKey: GGRKGHDNZLXMDB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 378.88, ALogP 5.07, HBA 5, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): COc1ccc(N2NC(=O)C(=Cc3cc(Br)cc([N+](=O)[O-])c3)C2=O)cc1
InChIKey: SJLASDZOGQMHBW-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of ALKBH3 (unknown origin) using (5'-FAM-d(CAT)r(GGACm1A)d(TATGT)-3'BHQ1) as substrate preincubated with compound followed by substrate addition and measured after 1 hrs by MazF RNA endonuclease digestion based microplate reader analysis
Measurement: IC50 = 31880 nM (pChEMBL 4.5)
Descriptors: MW 418.2, ALogP 2.83, HBA 5, HBD 1, PSA 101.78, QED 0.36
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: KKQODCUAPPTBRR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 432.34, ALogP 3.67, HBA 5, HBD 0, PSA 55.2, QED 0.63
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc2cccnc12
InChIKey: STNVFLUWNZKYSF-SOFGYWHQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of RXRalpha (unknown origin) by measuring effective concentration
Measurement: EC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 200.2, ALogP 2.48, HBA 3, HBD 0, PSA 56.03, QED 0.55
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3cc(C(C)(C)C)ccc3OC2)cc1C(=O)O
InChIKey: NZXSCTYAWPWVCC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.44, ALogP 4.02, HBA 4, HBD 1, PSA 79.98, QED 0.86
Compound (SMILES): C[C@@H]1OCCC[C@]1(C)Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: RVYCVHMZCLMHDI-OVWNDWIMSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human Th17 cells assessed as inhibition of CCL20-induced chemotactic migration preincubated for 30 mins followed by CCL20 addition measured after 1 hr by CyQUANT dye based analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 388.42, ALogP 1.2, HBA 8, HBD 3, PSA 120.86, QED 0.65
Compound (SMILES): c1ccc2oc(Sc3ncnc4c3nnn4Cc3ccc(CN4CCOCC4)cc3)nc2c1
InChIKey: QCCKDHCKCPJWNE-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 extracted from PLB-985 cell membrane incubated for 1 hr in presence of NADPH by MCLA based UV-vis spectrophotometer analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 459.54, ALogP 3.39, HBA 10, HBD 0, PSA 94.99, QED 0.35
Compound (SMILES): CC(C)CCN[C@H]1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIKey: DVFCRTGTEXUFIN-LBPRGKRZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) by mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.46, ALogP 1.21, HBA 5, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): COc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)ns3)cnc2c1
InChIKey: QYAMWAZTENDTSS-QWRGUYRKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.41, ALogP 1.97, HBA 8, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(OC)cc(CCCCC)cc1OCCCCCCCCCCCCOc1cc(CCCCC)cc(OC)c1[C@H]1C=C(C)CC[C@@H]1C(=C)C
InChIKey: OWTSCDLYUSVXAQ-NAZFTMCISA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from human PBR receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 823.3, ALogP 16.56, HBA 4, HBD 0, PSA 36.92, QED 0.06
Compound (SMILES): C/C(=N\OCc1cn(-c2ccccc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: QTQPRWPOCJHVPB-ZVHZXABRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 452.5, ALogP 1.74, HBA 10, HBD 1, PSA 143.17, QED 0.33
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(N(C)C)c2)n1
InChIKey: RODVDPXFMUMMCW-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.44, ALogP 2.5, HBA 6, HBD 2, PSA 78.84, QED 0.71
Compound (SMILES): CC(C)Oc1ccn2c(-c3cc(F)cc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: RSWVUZIIWLBQTE-RDJZCZTQSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.43, ALogP 3.43, HBA 6, HBD 2, PSA 63.48, QED 0.7
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCC(=O)NCCc3ccc(O)cc3)cc12
InChIKey: BFGXXMAUAAIIGM-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 524.62, ALogP 2.83, HBA 6, HBD 6, PSA 152.78, QED 0.11
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](C)CC(=O)O)c3ccccc23)c(C)c1
InChIKey: DAJQMPGMTNIDEM-SFHVURJKSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (322 to 609 residues) (unknown origin) assessed as dissociation constant by BLI assay
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 484.57, ALogP 4.32, HBA 5, HBD 3, PSA 124.01, QED 0.41
Compound (SMILES): O=C(/C=C/C=C/c1ccc(Br)cc1)c1cccs1
InChIKey: MLBWHZXRTXPZGN-GRSRPBPQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 319.22, ALogP 4.96, HBA 2, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(CC(C)(C)CN(C)C)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: TWPNFYIPCQMOBV-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 611.72, ALogP 5.31, HBA 10, HBD 2, PSA 126.54, QED 0.24
Compound (SMILES): Cc1ccncc1-c1csc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1
InChIKey: NPSGXJMHMXWLDJ-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.49, ALogP 3.74, HBA 5, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): CN(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cn1)C1CCN(CCO)CC1
InChIKey: SKTXVLGZAVUCOL-ACHIHNKUSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 624.79, ALogP 3.89, HBA 10, HBD 3, PSA 134.66, QED 0.23
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc2ccoc12
InChIKey: ZWVXIAODAAITIF-GQCTYLIASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of RXRalpha (unknown origin) by measuring effective concentration
Measurement: EC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 189.17, ALogP 2.68, HBA 3, HBD 0, PSA 56.28, QED 0.54
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4cc(Cl)cnc4Cl)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: QQHSTNZKSXNHSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.31, ALogP 5, HBA 6, HBD 0, PSA 76.8, QED 0.29
Compound (SMILES): Cn1cc2cc(-c3ccc4cc(C5(O)CC(C)(C)C5)sc4n3)cnc2n1
InChIKey: SHEYVMZEMNMTME-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH in human A549 cells assessed as increase in IL-1beta-stimulated PGE2 levels measured after 24 hrs by competitive HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 364.47, ALogP 4.25, HBA 6, HBD 1, PSA 63.83, QED 0.58
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCC(N)CC4)ccc3OC)c12
InChIKey: UMSZRKSXVMQZDG-KEKNWZKVSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 500.65, ALogP 4.69, HBA 8, HBD 4, PSA 124.24, QED 0.26
Compound (SMILES): O=c1[nH]c(-c2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)nc2c1oc1ccccc12
InChIKey: XUYIEJCBOVBTLF-AFUMVMLFSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 439.5, ALogP 4.66, HBA 5, HBD 3, PSA 95.31, QED 0.21
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(S(=O)(=O)CC(C)(C)C)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: RCHNGLMOJHQCTC-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 632.72, ALogP 5.1, HBA 10, HBD 2, PSA 157.44, QED 0.26
Compound (SMILES): CC(C)Oc1ccn2c(-c3nsc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: IIMGNJPBQRJWKX-STQMWFEESA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 2048 nM (pChEMBL 5.690000057220459)
Descriptors: MW 376.46, ALogP 2.75, HBA 8, HBD 2, PSA 76.37, QED 0.71
Compound (SMILES): O=C(/C=C/C=C/c1ccc(F)cc1)c1ccc(Br)s1
InChIKey: BLQGGLWIZCXBCV-ZPUQHVIOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 337.21, ALogP 5.1, HBA 2, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): CCc1cc(Nc2ccccc2Cl)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: SHTZORGHUZPNFZ-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 115.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 465, ALogP 5.76, HBA 6, HBD 2, PSA 73.39, QED 0.48
Compound (SMILES): COc1cccc(Nc2ncc3c(n2)CC(c2ccccc2)CC3=O)c1
InChIKey: ZQYKYHYVMZRBSA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.4, ALogP 4.14, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C(=O)c1sc3ccc(O)cc3c1-2
InChIKey: OOCRJWGZXRQNLF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by LanthaScreen kinase binding assay relative to control
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 282.32, ALogP 3.83, HBA 4, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2cccc3ccccc23)c1=O
InChIKey: ZCGQTFGNKPBCSO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged recombinant truncated human PHD2 (181 to 426 residues) extracted from Escherichia coli BL21 DE3 cells using HIF-1alpha CODD/2-OG as substrate by SPE-MS analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 418.41, ALogP 2.3, HBA 6, HBD 3, PSA 117.86, QED 0.44
Compound (SMILES): CCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: HGRWWKONPPQOBF-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant human GluN1/2A expressed in Xenopus laevis oocytes in presence of glycine/glutamate by TEVC recording method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 354.77, ALogP 1.5, HBA 5, HBD 3, PSA 110.24, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)nc1
InChIKey: QYJNHEVAXNCZEE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor F877L mutant expressed in human PC-3 cells co-expressing ARR2PB-luc by Dual-Luciferase reporter assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 283.21, ALogP 3.75, HBA 4, HBD 1, PSA 68.06, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)C[C@@H](C)O1
InChIKey: ZAOSGNPEASBQMT-IAGOWNOFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.64, ALogP 3.74, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: UHYUYJPGCLWAHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 476.5, ALogP 4.56, HBA 9, HBD 2, PSA 132.95, QED 0.38
Compound (SMILES): Clc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: LRUXPRYGFBWINI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 479.41, ALogP 5.95, HBA 5, HBD 0, PSA 45.4, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: KHBZHCXAPCGQPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 555.46, ALogP 4.87, HBA 6, HBD 2, PSA 119.97, QED 0.34
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCNCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AZZQQYHJHRUKCO-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 498.52, ALogP 4.01, HBA 9, HBD 3, PSA 132.09, QED 0.34
Compound (SMILES): C[C@H]1CCCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: NRFPNWGRYUYKLF-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as IL-17A production incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 602, ALogP 5.29, HBA 6, HBD 3, PSA 102.76, QED 0.39
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCC(C)(C)C)cc2)cc1
InChIKey: FWBHYLWWBHKSOA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using Bos-Lys(TFA)-AMC as substrate preincubated with compound for 5 mins and measured after 90 mins by NOVOstar microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.71, ALogP 4.38, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NN1CCc2[nH]c3ccccc3c2C1
InChIKey: OKZRNWVHOKWANH-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.42, ALogP 1.72, HBA 4, HBD 4, PSA 97.46, QED 0.38
Compound (SMILES): Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: FXMIIWBGTCDJJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells using biotin-Ahx-IKKRKLTRRKSLKG as substrate preincubated for 15 mins followed by substrate and 1 mM ATP addition and measured after 20 mins by TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 522.47, ALogP 5.82, HBA 6, HBD 2, PSA 80.76, QED 0.42
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(CC5CCCO5)c4n3)cc2)CC1
InChIKey: WAAFNRFQAXBEMU-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.56, ALogP 3.88, HBA 7, HBD 1, PSA 58.45, QED 0.65
Compound (SMILES): Cc1nn(C(C)(C)C#N)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: QTSAWTQZAGTKBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length N-terminal GST-tagged human recombinant LCK expressed in insect cells using EQEDEDEPEGIYGVLE-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.51, ALogP 2.91, HBA 10, HBD 2, PSA 153.22, QED 0.45
Compound (SMILES): Fc1ccc2c(Cc3nnc(Sc4cccc(C(F)(F)F)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: ULXMOYVEFFTHQM-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human SST4 expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured at 2.5 to 20 hrs by TR-FRET LANCE assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 500.52, ALogP 6.02, HBA 5, HBD 2, PSA 75.18, QED 0.26
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: FXVVMQSYZCCTGW-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 3226 nM (pChEMBL 5.489999771118164)
Descriptors: MW 523.68, ALogP 3.24, HBA 9, HBD 2, PSA 97.3, QED 0.48
Compound (SMILES): CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)ccc3F)cnc2c1
InChIKey: WCAVVKRARYTSPM-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 387.43, ALogP 3.43, HBA 6, HBD 2, PSA 63.48, QED 0.7
Compound (SMILES): NS(=O)(=O)c1nc2ccc(F)cc2s1
InChIKey: SWKDWEWPLJNVQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA IV assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 232.26, ALogP 1.08, HBA 4, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc(C)c1-c1ccc(C(=O)O)cc1
InChIKey: DEWIDLXCZSUFDK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 508.4, ALogP 8.09, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccccc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: AJQDXZGOBXANPT-BRJLIKDPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 692.1 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.97, ALogP 4.18, HBA 5, HBD 2, PSA 101.62, QED 0.3
Compound (SMILES): CC(C)[C@H]1CN(CCN(CCN2C[C@H]([C@@H](C)O)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: BUDVQQSIGNLWPS-WHIZGRBKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 727.03, ALogP 3.5, HBA 6, HBD 6, PSA 143.48, QED 0.12
Compound (SMILES): Cc1nc(-c2onc(C)c2Nc2cncc(OC(C)C)n2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: HJFWXFLTPFSBER-IRXDYDNUSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP in cryopreserved sandwich-cultured human hepatocytes by measuring reduction in TCA biliary clearance using taurocholic acid as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.55, ALogP 4.5, HBA 9, HBD 3, PSA 152.36, QED 0.41
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(F)c1
InChIKey: UJTYEQWJKXIETB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(F)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UMOPMRGHWWPZCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 481.51, ALogP 3.98, HBA 6, HBD 3, PSA 128.34, QED 0.38
Compound (SMILES): Cc1cc(C#Cc2ccc(F)cc2)cnc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIKey: DFSZNGQSGYXXNF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor assessed as inhibition constant
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 479.94, ALogP 6.18, HBA 4, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4CCOC4)ccc3OC)c12
InChIKey: IIFCCEWBZBDLAS-FCHUYYIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) using BFC substrate incubated for 30 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 518.66, ALogP 4.07, HBA 9, HBD 4, PSA 119.48, QED 0.22