lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1
InChIKey: IBVRETRIDAQSEM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human GST-tagged LSD1 demethylase activity using H3K4 peptide as substrate by MALDI-TOF analysis
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 534.62, ALogP 0.37, HBA 7, HBD 4, PSA 173.14, QED 0.23
Compound (SMILES): CNc1ncc2cc(-c3cc(OC)cc(OC)c3Cl)c(=O)n(CCc3ccc(NC(=O)/C(C#N)=C/C(C)(C)N)cc3)c2n1
InChIKey: FBYZYRAIZGRFIY-HMMYKYKNSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK (382 to 659 residues) expressed in baculovirus infected Sf21 insect cells preincubated for 15 mins followed by ATP addition and measured upto 180 mins by microfluidic capillary electrophoresis analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 602.09, ALogP 4.54, HBA 10, HBD 3, PSA 157.18, QED 0.18
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)c1cc(=O)c2c(O)cccc2o1
InChIKey: DOGXGTXJDIJWAZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.26, ALogP 2.16, HBA 6, HBD 4, PSA 120, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4c(-c5ccccc5)noc4C)cn3C)cn2C)cn1C
InChIKey: UQYDHAMNOJTJSL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human blood platelets assessed as inhibition of ADP-induced platelet aggregation compound preincubated with blood for 5 mins prior to ADP addition by electrode aggregometry assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 597.63, ALogP 4.6, HBA 10, HBD 3, PSA 154.42, QED 0.21
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(N)=O)cc1
InChIKey: PXDGOKVFTJDAPC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin)
Measurement: Kd = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 272.35, ALogP 2.97, HBA 3, HBD 2, PSA 72.94, QED 0.88
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc3cnn(C)c3cc2N2CC[C@@H](N)C2)n1
InChIKey: JWBXEWFBXJNXBU-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.5, ALogP 2.97, HBA 8, HBD 2, PSA 111.19, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCc1c(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: XGBVMNCZGOFCJQ-BHEHYUOBSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 690.78, ALogP 5.23, HBA 11, HBD 7, PSA 220.51, QED 0.05
Compound (SMILES): CN1Cc2c(ncnc2N2CCC3(CC2)CCN(S(N)(=O)=O)C3)NC1=O.Cl
InChIKey: PZIFPOLVUWJLDH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 381.46, ALogP -0.05, HBA 6, HBD 2, PSA 124.76, QED 0.74
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3ccc4c(O)cccc4c3)c2C(=O)NCCN)c1
InChIKey: DLQDTOXPYMCBJT-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 411.51, ALogP 4.58, HBA 4, HBD 3, PSA 88.24, QED 0.45
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OC)c2C)c1
InChIKey: BMLMWNDJFBLNOJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.5, ALogP 4.15, HBA 7, HBD 1, PSA 87.5, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: XLTFUCZYBMEULX-CCHXLGAISA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 989.31, ALogP 8.9, HBA 6, HBD 4, PSA 157.02, QED 0.05
Compound (SMILES): C[C@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: NDRFFOKFYGUOKD-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 586.44, ALogP 2.77, HBA 10, HBD 3, PSA 157.6, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nn5cnnc5)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: YMMSOWFXWRRMJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 1737.96 nM (pChEMBL 5.760000228881836)
Descriptors: MW 625.74, ALogP 1.55, HBA 13, HBD 2, PSA 163.6, QED 0.29
Compound (SMILES): CCCC1(CCC)CC(O)=C(C(c2ccccc2)C2CC2)C(=O)O1
InChIKey: JAUAKYFVSJCXPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.45, ALogP 5.28, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: RAWTZCMRPAPTIA-QJUVDKAYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of Heparanase (unknown origin) using heparan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 690.78, ALogP 5.23, HBA 11, HBD 7, PSA 220.51, QED 0.05
Compound (SMILES): COc1cc2c(cc1OC)C(=N/O)/C(=C/c1cc(OC)c(OC)c(OC)c1Br)CC2
InChIKey: ZZEWQIPGWNRQHM-GRNBQPFPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant 6His-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) autophosphorylation expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins followed by ATP and MgCl2 addition measured after 60 mins by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 478.34, ALogP 4.7, HBA 7, HBD 1, PSA 78.74, QED 0.48
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(F)c4O)cc23)CC1
InChIKey: VOLGHANNFIVAPZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 449.48, ALogP 5.62, HBA 4, HBD 2, PSA 62.38, QED 0.43
Compound (SMILES): Cc1nccc2c1[nH]c1cc(CO)ccc12
InChIKey: IADUNOLUKPYSPN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 212.25, ALogP 2.52, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): CCCCC(NC(=O)c1c(C)c2c(n1C)CC(C)(C)CC2=O)C(=O)Nc1ccccc1
InChIKey: CXMCKDKXQUVCIN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.56, ALogP 4.42, HBA 4, HBD 2, PSA 80.2, QED 0.69
Compound (SMILES): COc1ccc(Nc2nccc3c2ccn3-c2ccc(C)c(C)c2)cc1Cl
InChIKey: IMZTYCOYWHUFLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.88, ALogP 6.05, HBA 4, HBD 1, PSA 39.08, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCC3(CC2)CC(=O)c2ccc(Br)cc2O3)c([N+](=O)[O-])c1
InChIKey: LZYIJZSCAFQEKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 7240.6 nM (pChEMBL 5.139999866485596)
Descriptors: MW 496.34, ALogP 3.01, HBA 7, HBD 1, PSA 132.84, QED 0.51
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1F)c1csc(NS(=O)(=O)C2CC2)n1
InChIKey: BUFOOFKTWHBKQF-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 460.56, ALogP 4.16, HBA 6, HBD 2, PSA 101.05, QED 0.55
Compound (SMILES): Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4c(Cl)cccc34)CC2)nc2ccccc12
InChIKey: PGVQRJPQIRSOBQ-UHFFFAOYSA-N
Target: Aquaporin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29972
Assay: Inhibition of human AQP1 water channel expressed in CHO cells incubated for 10 mins by FLIPR Tetra assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 510.06, ALogP 5.22, HBA 6, HBD 3, PSA 110, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)[nH]n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: FASYQNVBURRMKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.54, ALogP 2.23, HBA 9, HBD 3, PSA 115.2, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)NC(C)(C)C(=O)N[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WISINZIAGARNKE-OZNHISJWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activation of human 3X-HA N-tagged OTR expressed in CHO-K1 cells incubated for 10 mins by cell Western assay
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1150.21
Compound (SMILES): Cc1onc(-c2ccccc2)c1C=CCCCCCNC(=O)C(C)S
InChIKey: IIDXNZPWTMVERQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length recombinant HDAC1 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.51, ALogP 4.66, HBA 4, HBD 2, PSA 55.13, QED 0.51
Compound (SMILES): C=CCc1cc(-c2ccc(O)c(CC=C)c2)c(O)c(C(c2cc(Cl)cc(Cl)c2)N2CCCCC2)c1
InChIKey: NWCQTNPIDMUNGQ-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 23510 nM (pChEMBL 4.630000114440918)
Descriptors: MW 508.49, ALogP 8.1, HBA 3, HBD 2, PSA 43.7, QED 0.3
Compound (SMILES): Cn1c(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)nc2c1CCN(CCO)C2
InChIKey: DCRJYEHPPSSIGH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 459.51, ALogP 2.33, HBA 8, HBD 2, PSA 112.64, QED 0.6
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1Cl)c1nc2c(s1)CNCC2
InChIKey: IYNNZNGQWAYLRK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 369.88, ALogP 4.36, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3c2[nH]c2ccccc23)CC1
InChIKey: LVBLJETUJLRUDS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 347.38, ALogP 2.67, HBA 5, HBD 1, PSA 78.26, QED 0.6
Compound (SMILES): COc1nc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCOCC2)c1=O
InChIKey: OJGQCEPTZFWPMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 438.51, ALogP 0.38, HBA 10, HBD 1, PSA 128.54, QED 0.7
Compound (SMILES): CCCCCCCCCCCNC(=S)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)CCCCNC(=O)CNC(=O)CCCCCCC(=O)NCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=O
InChIKey: SXVVITZGBMYLDO-MBDYEZFZSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin)
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1167.53
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(OCC(=O)OC)cc1)C(=O)CN1CCN(CCOC)CC1
InChIKey: CHTQFJYGFSIYBV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 659.83, ALogP 3.74, HBA 11, HBD 1, PSA 128.28, QED 0.17
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(-c3ccccc3)cc(=O)[nH]c2c1
InChIKey: BJGZTOYQSGYVRV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) by Alphascreen assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.36, ALogP 4.47, HBA 3, HBD 1, PSA 58.89, QED 0.59
Compound (SMILES): CCc1nc2ccc(F)cc2n1-c1cnnc(Nc2ccc(OC(F)F)cc2)n1
InChIKey: CEOLHWQYNZXFJU-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 400.36, ALogP 4.26, HBA 7, HBD 1, PSA 77.75, QED 0.52
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2ccccc2OC)c1C
InChIKey: BFEGOGQVNYZSMN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 436.56, ALogP 5.31, HBA 6, HBD 1, PSA 78.27, QED 0.48
Compound (SMILES): N#Cc1ccc(/C=C/c2ccc(C#N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: FECUKAQKBJOSJW-TXOOBNKBSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) assessed as reduction in novel 58/33-dsDNA formation incubated for 1 hr by electrophoresis based DNA strand exchange assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.4, ALogP 2.09, HBA 6, HBD 2, PSA 156.32, QED 0.59
Compound (SMILES): Cc1cc(=O)c2c(F)cncc2n1-c1c(Cl)cc(OCC(O)CO)cc1Cl
InChIKey: XTBUAANEULFASN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.23, ALogP 2.87, HBA 6, HBD 2, PSA 84.58, QED 0.67
Compound (SMILES): OC(c1ccccc1)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: FWDHABOCDSLGAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in indomethacin stimulated rat PMNL cells assessed as reduction in 5-LO product level incubated for 3 mins by scintillation counting method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 341.41, ALogP 4.9, HBA 3, HBD 1, PSA 42.35, QED 0.56
Compound (SMILES): CN1Cc2c(ncnc2-c2cccc(CNS(N)(=O)=O)c2)NC1=O.Cl
InChIKey: RKVKHTPZJFZMJN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.39, ALogP 0.41, HBA 5, HBD 3, PSA 130.31, QED 0.74
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C#N)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: BJLUZOOHVQRTRQ-BZWZXOHXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 613.85, ALogP 5.71, HBA 7, HBD 2, PSA 89.86, QED 0.41
Compound (SMILES): CCCCCCCC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AGJPYTIZPSAGHZ-GIDZJRPFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 605.34 nM (pChEMBL 6.21999979019165)
Descriptors: MW 382.59, ALogP 6.59, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@H](OCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FENZYWUSZAFNEI-MLJDGYFNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 84.92 nM (pChEMBL 7.070000171661377)
Descriptors: MW 392.54, ALogP 5.28, HBA 3, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ncc(-c2ccc(Br)cc2)s1
InChIKey: XFFMCHUCKPYGQZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 524.36, ALogP 3.82, HBA 6, HBD 4, PSA 111.55, QED 0.28
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CC4(CCNCC4)C3)c2)CC1
InChIKey: APDVKNMMTJGBEC-ARIINYJRSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.78, ALogP 5.49, HBA 6, HBD 2, PSA 66.07, QED 0.45
Compound (SMILES): CCC[C@]1(O)CC[C@]2(CCN(c3ccc(OC(F)(F)F)cc3)C2=O)CC1
InChIKey: YJVSFAZOEDSXEX-HDICACEKSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human HSL
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.4, ALogP 4.41, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCOCC3)c2n1
InChIKey: JJXKGZFZGGRWGT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in cryopreserved human PBMC assessed as IFN-alpha production after 24 hrs by MSD assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.46, ALogP 2.48, HBA 7, HBD 2, PSA 108.05, QED 0.66
Compound (SMILES): COc1cc(/C=C/C(=O)NO)ccc1C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: NQQMULOPCAAXGG-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 24610 nM (pChEMBL 4.610000133514404)
Descriptors: MW 423.51, ALogP 2.86, HBA 5, HBD 3, PSA 90.9, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: OYULFDSNZXHJIP-NVRHUXBUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1133.42
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43CBr)[C@@H]1CCC2=O
InChIKey: BQXNMQUAIZBYPK-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1399.59 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.3, ALogP 4.24, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): CCN1CC2(CCN(CCc3ccccc3)CC2)c2ccccc2C1=O
InChIKey: CGNLFUDGHYJIKZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 348.49, ALogP 3.74, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CCc1ccc(/C=C2/SC(NC(C(=O)O)c3ccc(F)cc3)=NC2=O)o1
InChIKey: RNEACARJKXYVND-NTEUORMPSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 374.39, ALogP 3.37, HBA 5, HBD 2, PSA 91.9, QED 0.78
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C)c3ccccc23)n1
InChIKey: TZVJCWOLQMYNMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 25 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 542.68, ALogP 5.48, HBA 9, HBD 1, PSA 84.75, QED 0.29
Compound (SMILES): Cc1ccc(C23CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C4)CC2C3)cc1Cl
InChIKey: KBXAZHQFZMWLIH-PMAMJGADSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MGL activity in human HeLa cells assessed as reduction in cleaved [1,3-3H glycerol] level using [glycerol-1,3-3H]-oleoyl glycerol as substrate incubated for 1 hr
Measurement: IC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 374.87, ALogP 3.03, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccccc4F)cs3)cs2)cc(OC)c1
InChIKey: XHVXCBIACIZRRP-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 413.5, ALogP 5.83, HBA 7, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): CCN(CC)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: GWMRHNUZYPNMDU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using by ELISA assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 574.1, ALogP 7.44, HBA 7, HBD 2, PSA 75.45, QED 0.14
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1
InChIKey: OHKQPFRKBBIWTC-SFHVURJKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.57, ALogP 3.57, HBA 7, HBD 0, PSA 91.37, QED 0.28
Compound (SMILES): CNCCC(Oc1cccc(Cl)c1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: XTCPRZFKMFVDJF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 341.84, ALogP 4.46, HBA 3, HBD 2, PSA 49.94, QED 0.67
Compound (SMILES): Cc1ccc([C@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1
InChIKey: DIURRJOJDQOMFC-FIRIVFDPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of biotinylated human RORgammat by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.59, ALogP 6.18, HBA 5, HBD 2, PSA 88.5, QED 0.28
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccccc1
InChIKey: SIGATAYQAZTAOH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 327.34, ALogP 3.71, HBA 3, HBD 1, PSA 63.24, QED 0.61
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OC(C)C(=O)OC)c1
InChIKey: CHKWMCXFSQBNOF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 604.75, ALogP 4.06, HBA 10, HBD 1, PSA 125.04, QED 0.19
Compound (SMILES): COc1ccc(C(=O)NC2(C(=O)O)CCC(C)C2)cc1OCCc1cccc(C)c1
InChIKey: UQPWJEOVQHMWKE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.5, ALogP 4, HBA 4, HBD 2, PSA 84.86, QED 0.69
Compound (SMILES): CN(C)c1ccc2c(c1)C(=O)N(CCCn1cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc31)C2=O
InChIKey: CRZASBFWOSAHCR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 590.77, ALogP 6.24, HBA 6, HBD 0, PSA 58.02, QED 0.16
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5cccnc5)c4n3)cc2)CC1
InChIKey: ZWBKRMWLWWIDOH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.54, ALogP 2.56, HBA 9, HBD 1, PSA 96.25, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)CCl)nc2)ccc1NC(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIKey: KLNNAHYIQDETLY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant His-tagged human FGFR4 (781 to 1338 residues) expressed in insect cells incubated for 1 hr by caliper mobility shift assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 575.04, ALogP 5.64, HBA 5, HBD 3, PSA 89.6, QED 0.32
Compound (SMILES): C[C@]12C(=O)CC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@]5(C)[C@@H](CO[C@@]16O[C@@]32[C@H]5C6=O)C(=O)O4
InChIKey: HRUAQJXBUYEBPK-DNJDGUCCSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of GLI1 (unknown origin) transcriptional activity
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 510.54, ALogP 1.56, HBA 9, HBD 1, PSA 125.43, QED 0.48
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN(C)C)cc1
InChIKey: XPQGDFIMNJFDAE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.57, ALogP 3.21, HBA 7, HBD 2, PSA 93.37, QED 0.41
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccc(N2CCNC2=O)cc1
InChIKey: NOHRXXPPZUBUTG-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR (unknown origin)
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 347.38, ALogP 2.86, HBA 3, HBD 3, PSA 90.12, QED 0.68
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1cc(CC(=O)OC)ccc1O
InChIKey: VILWGDTWJBRESJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 372.47, ALogP 2.98, HBA 7, HBD 3, PSA 110.36, QED 0.46
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(NC(=O)C2CCCC2)c1
InChIKey: XYTBUOHYMLZOLR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 386.46, ALogP 4.52, HBA 4, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIKey: HJFDTNBKNJFDQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant GST-fused VEGFR3 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 442.37, ALogP 5.41, HBA 5, HBD 2, PSA 90.13, QED 0.41
Compound (SMILES): O=C(Cc1csc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2ccncc2)cc1
InChIKey: SJCPEFRWLYUUBA-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.51, ALogP 3.29, HBA 6, HBD 2, PSA 101.05, QED 0.62
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OCCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)/C=C/c4ccc(F)cc4Cl)C(N)=O)C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: BQJQHHXUJDRCSN-HBSVTOSBSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in human HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition incubated for 20 hrs by spectrophotometer assay
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1389.92
Compound (SMILES): CN1C(=O)CCC2=C1Cc1cc(C(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)ccc12
InChIKey: BZUPEVCFNNILLD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 416.89, ALogP 2.74, HBA 4, HBD 1, PSA 97.54, QED 0.78
Compound (SMILES): Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)c(C#N)n3)cc2)c1
InChIKey: ILKZENXPCIJVGP-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein incubated for 1 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 484.95, ALogP 3.82, HBA 7, HBD 2, PSA 117.21, QED 0.36
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(Cl)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: UCYMPMGFNQYIPQ-HXUWFJFHSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.9, ALogP 5.9, HBA 5, HBD 2, PSA 98.9, QED 0.37
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2cccc(I)c32)cc1OC
InChIKey: MPXRNSJLIZZEFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]-ketanserin from rat 5-HT2B expressed in mouse NIH/3T3 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 448.3, ALogP 4.22, HBA 3, HBD 2, PSA 46.28, QED 0.59
Compound (SMILES): CC(Sc1nnc(-c2ccc(Cl)cc2)[nH]1)C(=O)O
InChIKey: PZYIYUOVNPIVBS-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of Thymidine phosphorylase (unknown origin) incubated for 14 days by CAM assay
Measurement: IC50 = 43860 nM (pChEMBL 4.360000133514404)
Descriptors: MW 283.74, ALogP 2.69, HBA 4, HBD 2, PSA 78.87, QED 0.84
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1cnc(Sc2c(Cl)cncc2Cl)o1
InChIKey: JOADWPYHFNFPTN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.32, ALogP 4.54, HBA 7, HBD 1, PSA 102.16, QED 0.62
Compound (SMILES): Cc1cc2c(=O)n(CC3(O)CCN(C(=O)C(C)Cc4ccccc4)CC3)cnn2c1
InChIKey: CWLXBUWTCXTDMH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.5, ALogP 2.04, HBA 6, HBD 1, PSA 79.84, QED 0.7
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(F)cc2)[nH]c2cc(F)ccc12
InChIKey: OXVRYVDABLVQCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 314.33, ALogP 3.73, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): CCN(CC)c1cc(C)nn2c(-c3sc4ccc(F)cc4c3C)c(C)nc12
InChIKey: BVGLILGTQWNXRF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of human recombinant CRF1 in HEK cell line incubated for 2 hrs by MicroBeta scintillation counter method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.51, ALogP 5.52, HBA 5, HBD 0, PSA 33.43, QED 0.47
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1c(F)c(F)c(F)c(F)c1F
InChIKey: ZXJHEANDHXHGMV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) by SPR analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 497.47, ALogP 6.19, HBA 4, HBD 2, PSA 66.4, QED 0.15
Compound (SMILES): O=C(O)CCCCCCCCOc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1
InChIKey: NSTKDZZBDIWEKD-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin) using FRET peptide
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 542.63, ALogP 5.86, HBA 5, HBD 2, PSA 113.01, QED 0.18
Compound (SMILES): Cc1c(COc2ccc(C[C@H](N)C(=O)O)cc2Br)cccc1-c1ccccc1
InChIKey: DMWSWPKWSCORAS-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by luminescence proximity homogeneous assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.34, ALogP 4.96, HBA 3, HBD 2, PSA 72.55, QED 0.55
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=C([C@]12CCC[C@@]4(C)c5cc6c(OS(=O)(=O)O)ccc(O)c6cc5C(=O)O[C@]14C(=O)OC2)C3=O
InChIKey: KBETZSOXISRQOT-YOEXWAKESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 30 mins by Fluorometric plate reader analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 750.73, ALogP 5.41, HBA 12, HBD 2, PSA 200.78, QED 0.2
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCCCCCCCCCCC)[C@H](C(=O)NCCCCCCCCCCCC)C3)cc2)C[C@H]1C(=O)NCCCCCCCCCCCC
InChIKey: XLBQQAGVRAHFBE-QSELHXSQSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 1117.74
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2C#N)C[C@H](C)N1
InChIKey: HIFIDMHVYAQWJU-IYBDPMFKSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 520.42, ALogP 4.89, HBA 8, HBD 2, PSA 98.87, QED 0.4
Compound (SMILES): CC(C)(O)c1ccc(-c2cn3cc(Cl)cc3c(=O)[nH]2)cc1
InChIKey: OAXRVCSFISVGCI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 302.76, ALogP 3.18, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): C/C=C1\CN2CC[C@@]34c5ccccc5N(CC)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: BAPLSMNZBLGGHQ-NXZAIFCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) assessed as inhibition constant incubated for 180 mins by competitive radioligand binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 380.49, ALogP 2.7, HBA 5, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): O=C(O)c1cccc(/C=C\c2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: KXIRMSZGRAZQGL-SEYXRHQNSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.5, ALogP 5.51, HBA 3, HBD 2, PSA 83.47, QED 0.4
Compound (SMILES): CC(C)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12.Cl.Cl.Cl
InChIKey: SRGGKFXUJGRKIJ-NMRXSTGRSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AhR (unknown origin)
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 441.51, ALogP 4.9, HBA 6, HBD 2, PSA 83.79, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1CCCCCc1ccccc1C(=O)O)c1ccc2ccccc2c1
InChIKey: KTWAOWZGDZSWKK-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 437.54, ALogP 6.75, HBA 2, HBD 2, PSA 66.4, QED 0.28
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2ccc(C)cc2)s1
InChIKey: QFVLVJNMQDWXPD-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.52, ALogP 3.81, HBA 8, HBD 1, PSA 80.66, QED 0.52
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)[C@H](F)[C@@H]12
InChIKey: ZGYUTSLXPGLWLX-KEZBRMMJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 661.8, ALogP 6.38, HBA 6, HBD 3, PSA 112.93, QED 0.28
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2=C(C)NC(=S)NC2c2ccc(N(CC)CC)cc2)c1
InChIKey: HHDHUIFCKVDWPW-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O70572
Assay: Inhibition of mouse nSMase
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 482.65, ALogP 4.76, HBA 5, HBD 3, PSA 74.86, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3nc4cnc(N5CCC(C)CC5)cn4c3Nc3ccc(Cl)cc3)cc12
InChIKey: RLBKGJRQHCBHLN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 20420 nM (pChEMBL 4.690000057220459)
Descriptors: MW 472, ALogP 6.21, HBA 6, HBD 2, PSA 74.14, QED 0.33
Compound (SMILES): N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCN5CCCC5)cc4)nn23)cc1
InChIKey: PXKYYYJETYKSIZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 10.02 nM (pChEMBL 8)
Descriptors: MW 442.55, ALogP 3.82, HBA 7, HBD 1, PSA 86.32, QED 0.49
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12
InChIKey: FWINXQRXURMYOG-RTXMGSRZSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of OCT1(unknown origin)-mediated ASP+ uptake in HEK293 cells expressing OCT1 using ASP+ as substrate incubated for 5 mins
Measurement: IC50 = 11180 nM (pChEMBL 4.949999809265137)
Descriptors: MW 662.64, ALogP 0.12, HBA 15, HBD 9, PSA 249.2, QED 0.15
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N(CCCCCC(=O)O)[C@H](CCCCN[C@@H](CS)C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(N)=O
InChIKey: GBNHYPSHRYPZFT-BJVUKCLFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by spectrophotometric method
Measurement: IC50 = 26.76 nM (pChEMBL 7.570000171661377)
Descriptors: MW 2877.35
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1)C(C)(C)C
InChIKey: DBOUNQWZYQGEAH-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 413.91, ALogP 3.21, HBA 5, HBD 2, PSA 80.95, QED 0.67
Compound (SMILES): O=C(CCC(=O)Nc1ccc2[nH]c3ccccc3c(=O)c2c1)Nc1ccc2[nH]c3ccccc3c(=O)c2c1
InChIKey: RRMOGJUANGHNMW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human blood platelets assessed as inhibition of ADP-induced platelet aggregation compound preincubated with blood for 5 mins prior to ADP addition by electrode aggregometry assay
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 502.53, ALogP 5.03, HBA 4, HBD 4, PSA 123.92, QED 0.25
Compound (SMILES): CC[C@](C)(O)C#Cc1cc2c(ccn2-c2cc(OC)nc(N)n2)cn1
InChIKey: HPJVZSVEIGCFJP-SFHVURJKSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 337.38, ALogP 1.92, HBA 7, HBD 2, PSA 99.08, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1
InChIKey: SSDIMIOWHBRXOR-UHFFFAOYSA-N
Target: Transforming growth factor beta-1 proprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P01137
Assay: Inhibition of TGF-beta receptor (unknown origin)
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 433.56, ALogP 5.74, HBA 7, HBD 1, PSA 74.09, QED 0.53
Compound (SMILES): COc1ccccc1C1CC(c2ccccc2)=NN1C(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: XMNKQKPVIPMLRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 435.51, ALogP 3.33, HBA 5, HBD 1, PSA 102.06, QED 0.66
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1F
InChIKey: VOEPUDGAHQZNLR-INIZCTEOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.49, ALogP 2.78, HBA 7, HBD 3, PSA 110.36, QED 0.52