lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(Cn3cc4c(=O)oc5ccccc5c4n3)CC2)c(C)c1
InChIKey: UJMDJDWTDFWOEL-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) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.56, ALogP 3.03, HBA 7, HBD 0, PSA 88.65, QED 0.43
Compound (SMILES): CCc1cc2c(c(OC(C)=O)c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: BWRISDCHRCNQPM-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 379.46, ALogP 3.85, HBA 5, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): O=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(C(=O)NC2CCCC2)c1
InChIKey: INSFEQBMVWFFLC-XIEYBQDHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.89, ALogP 3.8, HBA 4, HBD 3, PSA 90.79, QED 0.67
Compound (SMILES): FC(F)(F)Cc1cc2c(N[C@H]3CC[C@@H](N[C@@H]4C[C@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: GHFWKCSPLHGKTP-WBQJQJEBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues) using biotin-labelled H3K4me2 (1 to 24 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 124.05 nM (pChEMBL 6.909999847412109)
Descriptors: MW 446.54, ALogP 5.66, HBA 5, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): COc1cc2ncnc(N3CCOCC3)c2cc1OCCNc1nc2ccccc2s1
InChIKey: TYMCCWJEDPSKIP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 437.53, ALogP 3.58, HBA 9, HBD 1, PSA 81.63, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
InChIKey: HKBLHFNEUUWGTB-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins followed by substrate addition by spectrometric assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 300.36, ALogP 4.68, HBA 3, HBD 0, PSA 26.53, QED 0.55
Compound (SMILES): Cl.NCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIKey: NOVDEBDWDYOZMD-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.57, ALogP 2.91, HBA 6, HBD 4, PSA 112.9, QED 0.33
Compound (SMILES): O=c1nc(SCc2ccc3nonc3c2)nc(SCc2ccc(Cl)cc2)[nH]1
InChIKey: ZMVZQVICIPTEIF-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha using supercoiled pNO1 plasmid as substrate after 30 mins by HTS assay
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 417.9, ALogP 3.94, HBA 8, HBD 1, PSA 97.56, QED 0.47
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3nn(C)cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: DSYNVNVPGUUQLG-ICSBZGNSSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 662.6, ALogP 3.62, HBA 8, HBD 3, PSA 145.74, QED 0.28
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(N2CCOCC2)cc1
InChIKey: BFNSMWQXBORNPV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 373.87, ALogP 4.04, HBA 5, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): COc1cc(CCNC[C@H](O)COc2ccc(COCCOC(C)C)cc2)ccc1OCCSSCCN
InChIKey: XZKSUWKPIXBGCI-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor expressed in CHO cell membranes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 568.8, ALogP 3.93, HBA 10, HBD 3, PSA 104.43, QED 0.14
Compound (SMILES): CCC(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: ASUNJYYQHDCQSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 279.35, ALogP 3.3, HBA 5, HBD 1, PSA 63.59, QED 0.79
Compound (SMILES): CC(C)=CCC12OCC3CC(C=C4C(=O)c5ccccc5OC431)C2=O
InChIKey: SLIFDTIWOXWVKF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 35240 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.39, ALogP 3.27, HBA 4, HBD 0, PSA 52.6, QED 0.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)c1cn([C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)nn1
InChIKey: MPJGPWGLVXZRQS-RWHIJFOFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [177Lu] PP-F11N from CCK2R (unknown origin) transfected in A431 cells incubated for 1 hr at 4 degree C followed by compound washout with PBS buffer using Lu3+ labeled compound by Cobra-2 gamma counter method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1409.52
Compound (SMILES): CSc1nnc(CCCCO)n1-c1ccc(Cl)cc1Cl
InChIKey: PNXFISFZXOKKPL-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 332.26, ALogP 3.61, HBA 5, HBD 1, PSA 50.94, QED 0.65
Compound (SMILES): O=C(O)c1cccc(Nc2cccc3c(O)cccc23)c1
InChIKey: UPNMTFZRQOAORE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Non-competitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 279.3, ALogP 3.99, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3nnc4c3CCN(C)C4)ccc2Br)C1
InChIKey: JGLZHHZKCPUOFL-ZDUSSCGKSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.42, ALogP 1.7, HBA 7, HBD 1, PSA 100.43, QED 0.68
Compound (SMILES): CCOc1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O
InChIKey: OEDBXTXXZZVDNF-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay
Measurement: Ki = 463.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 530.64, ALogP 2.42, HBA 8, HBD 2, PSA 122.24, QED 0.3
Compound (SMILES): O=C(OCc1ccccc1)c1cc(-c2ccc(Cl)cc2)nc2cc(Cl)c(Cl)cc12
InChIKey: YUBSWFDMSWYDJD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal His-tagged DHODH (31 to 395 residues) expressed in Escherichia coli using DHO as substrate measured after 20 mins by DCPI dye-based assay
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 442.73, ALogP 7.22, HBA 3, HBD 0, PSA 39.19, QED 0.31
Compound (SMILES): COc1cccc(OC(=O)COC(=O)/C=C/c2ccccc2)c1
InChIKey: SKYJUVRXCYJUJS-ZHACJKMWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition and further incubated for 20 mins by microplate reader assay
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 312.32, ALogP 2.86, HBA 5, HBD 0, PSA 61.83, QED 0.47
Compound (SMILES): CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1
InChIKey: NUGPMKZYSBKNPU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at recombinant human TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium level after 30 mins by Fura-2 AM/Pluronic F-127 probe based fluorescence assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 448.47, ALogP 4.21, HBA 6, HBD 0, PSA 50.6, QED 0.47
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3cccc4[nH]ccc34)nc(N3CCOCC3)n2)CC1
InChIKey: ZBAXELGETHXFPG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 645.7, ALogP 3.79, HBA 9, HBD 2, PSA 136.23, QED 0.28
Compound (SMILES): CC(c1ccc(Cl)cc1Cl)n1ncc2ncc(C3=CCN(C(=O)[C@H]4CCCCN4)CC3)nc21
InChIKey: ALOPIXFEICZXGT-YQYDADCPSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 485.42, ALogP 4.5, HBA 6, HBD 1, PSA 75.94, QED 0.59
Compound (SMILES): N#Cc1c(-c2nccs2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
InChIKey: SSLHFEIKGMFJPR-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 370.42, ALogP 2.76, HBA 7, HBD 2, PSA 119.73, QED 0.52
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)COC(=O)c1ccccc1
InChIKey: QFQSZXPWOWHXEP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western blot analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 494.91, ALogP 5.36, HBA 7, HBD 2, PSA 102.44, QED 0.32
Compound (SMILES): Cc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(Br)cc1
InChIKey: ZIRLXDYUSMOKEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 426.31, ALogP 5.65, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=C\c6ccc(Cl)cc6)/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: GVMDKPNKUORMCN-AVHNUOAGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 633.32, ALogP 8.91, HBA 3, HBD 4, PSA 111.56, QED 0.12
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CCCC3)nc3ccc(N(C)CCO)cc23)CC1
InChIKey: SMTIKJXXHINZME-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 460.62, ALogP 5.11, HBA 6, HBD 1, PSA 61.72, QED 0.53
Compound (SMILES): Cc1cc(-n2cc(C(=O)N3CCOCC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)[nH]n1
InChIKey: UYIANZRYPSGDFM-HNNXBMFYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 10 mins followed by ATP addition and measured after 60 mins by HTRF method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.49, ALogP 3.24, HBA 7, HBD 2, PSA 100.96, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccc(F)cc2)cc1
InChIKey: LJOLDTOCRMMIEK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells microsomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.33, ALogP 0.55, HBA 4, HBD 3, PSA 118.36, QED 0.71
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1OC
InChIKey: NNXJNANTCQTVFZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 493.51, ALogP 5.15, HBA 6, HBD 1, PSA 83.82, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(C(F)(F)F)c1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: UFXXZIZZVBXLNM-DFANHVJVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 524.48, ALogP 1.4, HBA 11, HBD 3, PSA 168.47, QED 0.4
Compound (SMILES): O=C(NCCSc1nonc1/C(=N/O)Nc1ccc(F)c(C(F)F)c1)C1CS(=O)(=O)C1
InChIKey: BBTXXQFPIXRNAY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 479.46, ALogP 1.65, HBA 9, HBD 3, PSA 146.78, QED 0.13
Compound (SMILES): Clc1cccc(Cl)c1CN1CCOCC1
InChIKey: MUOVEEIXKXOODD-UHFFFAOYSA-N
Target: Cytochrome P450 2A13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16696
Assay: Binding affinity to full length recombinant truncated non-catalytic N-terminal transmembrane helix containing C-terminal 4xHis tagged human CYP2A13dH expressed in Escherichia coli by HTS assay
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 246.14, ALogP 2.83, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): N#Cc1ccccc1-c1ccc(C(=O)N2CCN(Cc3ccc(OC4CCNCC4)c(Cl)c3)CC2)o1
InChIKey: MEUDJUCHHNYAFT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 505.02, ALogP 4.56, HBA 6, HBD 1, PSA 81.74, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCN2CCCC2)cc1)c1ccc(OCCCCN2CCCC2)cc1O
InChIKey: JQWNQYXKQKIVRN-LFIBNONCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 506.69, ALogP 5.8, HBA 6, HBD 1, PSA 62.24, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc(Nc2cc(-c3ccccc3)nc3ccccc23)c1
InChIKey: MNCWMFWUVKUNLT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 353.43, ALogP 5.6, HBA 3, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): Nc1nc(-c2ccccn2)nc(N2CCOCC2)c1Cc1ccccc1F
InChIKey: TVMSDOHGBPTUOW-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.41, ALogP 2.69, HBA 6, HBD 1, PSA 77.16, QED 0.77
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4ccccc4Cl)nn3)cc2oc1=O
InChIKey: BMAFZEZVHNPNJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 584.08, ALogP 5.06, HBA 8, HBD 1, PSA 102.49, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](N(C)c3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: ZXPUKEPQYKBOHH-JOCHJYFZSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged recombinant human DDR1 (440 to 876 amino acids) expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 492.51, ALogP 4.85, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCC(O)CC2)c1
InChIKey: NSLSKJKZXLPNLP-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.89, ALogP 3.41, HBA 4, HBD 2, PSA 86.71, QED 0.76
Compound (SMILES): Nc1nc(-c2ccc(Cc3ccccc3C(F)(F)F)cc2)cs1
InChIKey: PWWSNOJFUCKZJU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of of N-terminal (His)6 and Xpress-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in aminopeptidase activity by measuring p-nitroanilide release using L-Alanine-p-nitroanilide incubated for 10 mins by UV plate reader based assay
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 334.37, ALogP 5, HBA 3, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(CNC(=O)CC3CC3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: NIEWQWZIFKHKCR-KOMQPUFPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzymatic Inhibition Assay: 11-point dosing series were made for each compound by serially diluting 1:3 or 1:4 in DMSO, with point 12 being a DMSO control. From the serial dilution plates, sample was transferred to a 384 wells assay plate (#781280, Greiner, Monroe, N.C.) using Labcyte Echo (Sunnyvale, Calif.), or Biosero ATS (San Diego, Calif.). The compounds were tested in duplicate. Column 12 was used for positive controls, and column 24 contained negative controls with no enzyme added. A compound from our internal collection, with inhibitory activity for JAK isoforms, was used as a reference compound. The final concentration of DMSO was ≤0.25% in a 20 μL reaction. Assay conditions for each of the proteins are summarized in Table 3. The enzyme reaction was initiated by the addition of 10 μL of 2× enzyme and ATP mixture to 10 μL of 2× substrate solution prepared in reaction buffer (50 mM MOPS pH 7.5, 10 mM MgCl2, 1 mM EDTA, 2 mM DTT, 0.002% Tween-20). The Tyk2 enzyme was pre-incubated with 2 mM ATP for 30 min prior to the reaction initiation. Immediately after the addition of the enzyme to the reaction mixture, the plate was centrifuged at 1000 rpm for 1 minute and incubated at 25° C. for 45 minutes for JAK 3 and 90 minutes for JAK1, JAK2 and Tyk2. The reaction was quenched by the addition of 20 μL of 0.5% TFA containing 0.15 μM of internal standard peptide using Multidrop Combi reagent dispenser (Thermo Scientific, Waltham, Mass.). Several wells in column 24 were typically used for the product standard curve. After the quench, the assay plate was centrifuged at 3000 rpm for 3 minutes and sealed with pierceable aluminum foil (Cat #06644-001, Agilent) using a PlateLoc (Agilent Technologies, Santa Clara, Calif.). The plates then were transferred on to the RapidFire for the MS analysis. Compound inhibition was assessed by a decrease of the phosphorylated product levels in sample wells compared to the non-inhibited enzyme reaction. The assay conditions for the above assays are shown in Table 3 and the results of Ex. 1-209 as tested in these assays are shown in Table 4.TABLE 3Assay conditions for JAK family enzyme assays* [p], [ATP], [Substrate], [IS],Enzyme nM μM μM nMJAK1-JH1JH2 8.0 12.5 200 100JAK2-JH1JH2 7.0 or 3.6 30 40 100JAK3-JH1JH2 2.0 150 40 100Tyk2-JH1JH2   25 or 14.7 50 200 100*Reaction buffer: 50 mM MOPS, pH 7.5 10 mM MgCl2, 1 mM EDTA, 2 mM DTT, 0.002% Tween-20; IS stands for internal standard peptide; p stands for phospho-peptide (product); Substrate stands for peptide.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 390.49, ALogP 3.97, HBA 5, HBD 2, PSA 99.39, QED 0.66
Compound (SMILES): NCc1cc(OCc2cccc(C(=O)N3CCc4cccnc4C3)c2)ncn1.O=C(O)C(F)(F)F
InChIKey: NCNNLHSJISXRBU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 375.43, ALogP 2.11, HBA 6, HBD 1, PSA 94.23, QED 0.73
Compound (SMILES): C[C@@H]1C=NN(C(=O)C(C)(C)C)[C@@H]1c1ccccc1
InChIKey: NXCGYSQJUCIHFN-YPMHNXCESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 244.34, ALogP 3.24, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): O=C(O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O
InChIKey: ALXZNAKOFKFAFI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 548.69, ALogP 5.67, HBA 5, HBD 4, PSA 123.93, QED 0.28
Compound (SMILES): COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c1ccc(OCCCCCc2ccc(NC(=O)[C@H](C3CCCCC3)N3CCC[C@H](N)C3=O)cc2)cc1
InChIKey: IGRIVAWLJUPVMM-UDEWTJCRSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of recombinant IDE exosite (unknown origin) expressed in Escherichia coli using insulin as substrate incubated for 4 hrs by AlphaLisa assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 733.95, ALogP 7.55, HBA 7, HBD 3, PSA 135.88, QED 0.1
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCO)ccn4)C3)cc2OC)cc1
InChIKey: KVXLTGRHKNTTMZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 462.55, ALogP 3.84, HBA 6, HBD 1, PSA 81.12, QED 0.49
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCC(c2cccnc2)C1
InChIKey: IGWXQALKNAOIKO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 337.21, ALogP 3.72, HBA 3, HBD 1, PSA 53.43, QED 0.91
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1
InChIKey: LTMGQPHWKNAPOG-LXTBHBSOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 634.71, ALogP 4.68, HBA 7, HBD 4, PSA 131.78, QED 0.21
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cn3)C[C@@]2(O)CO)cc1F
InChIKey: FXSPGILSUUJZOG-DOTOQJQBSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at BacMam virus expressing human TRPV4 transduced in BHK/AC9 or HEK MSR2 cells assessed as inhibition of GSK634775-induced Ca2+ flux preincubated for 10 mins followed by agonist addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 427.84, ALogP 0.92, HBA 7, HBD 2, PSA 123.75, QED 0.73
Compound (SMILES): N#CCC(=O)N1CCC(n2nc(Br)c3c(N)ncnc32)CC1
InChIKey: PUBLLVORUUMGJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 109.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.21, ALogP 1.25, HBA 7, HBD 1, PSA 113.72, QED 0.86
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Oc2cc(Cl)cc(Cl)c2)c(C#N)c1
InChIKey: IMPGUFQVHAXJGI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 492.34, ALogP 4.42, HBA 7, HBD 1, PSA 118.38, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(-c3nnc(SCC(=O)c4ccc([N+](=O)[O-])cc4)[nH]3)c2-c2ccccc2)cc1
InChIKey: OEJCXCPFCKRVSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 204.4 nM (pChEMBL 6.690000057220459)
Descriptors: MW 562.59, ALogP 3.25, HBA 11, HBD 2, PSA 192.65, QED 0.12
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ZVQMDGNXNVUDFH-XYYYYAOQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1908.25
Compound (SMILES): NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QLOXVUFMRHNZGS-LOTBSJHJSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 809.01, ALogP 2.51, HBA 9, HBD 6, PSA 195.07, QED 0.16
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)Nc2cccc3c(S(=O)(=O)NC(C)(C)C)cccc23)cc1
InChIKey: UJJUSBGWWZTNAT-MHZLTWQESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 559.69, ALogP 4.91, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): CCOc1ccc(CN2CC3CC3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: BEZABAITCAIHME-DPEZEUIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 437.58, ALogP 3.05, HBA 5, HBD 3, PSA 87.82, QED 0.56
Compound (SMILES): O=C1Nc2cc(Cl)ccc2[C@@]1(Cc1cccc(Cl)c1)Nc1c(F)cccc1F
InChIKey: FUFYOQRYQLCEGB-OAQYLSRUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 419.26, ALogP 5.77, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2nc(Nc3cccc(O)c3)c3ccccc3n2)c1
InChIKey: WKCFYOHIHUZMEB-VAWYXSNFSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.4, ALogP 5.16, HBA 6, HBD 2, PSA 101.18, QED 0.36
Compound (SMILES): CCc1cc(Nc2ccc(CCO)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: QZFILPJDXJACMC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 353.85, ALogP 4.64, HBA 4, HBD 2, PSA 58.04, QED 0.68
Compound (SMILES): O=C(Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O)NCc1ccco1
InChIKey: PEVOOBKBGLTYGE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 399.86, ALogP 3.69, HBA 6, HBD 1, PSA 77.13, QED 0.55
Compound (SMILES): CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(CCCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: BYVYRUNLTNPTGH-FMQUCBEESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate measured every 5 mins for 30 mins in presence of recombinant NMNAT1
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 536.76, ALogP 7.34, HBA 3, HBD 2, PSA 61.02, QED 0.12
Compound (SMILES): N#Cc1ccc2[nH]c(CCNCCc3nc(C(=O)NCc4ncccc4F)co3)nc2c1
InChIKey: CMWAPGLOJZKOIW-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.45, ALogP 2.26, HBA 7, HBD 3, PSA 132.52, QED 0.34
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CCCC5)noc4c3)n[nH]c2c1
InChIKey: IOYRCCMKOONVPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 319.37, ALogP 4.5, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(OC5CCC5)nc4)CC3)n[nH]c2N1
InChIKey: CTFHYIUCYDKSPB-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 451.45, ALogP 3.21, HBA 6, HBD 3, PSA 103.37, QED 0.66
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3cc(C)n(C)n3)c3c(N)ncnc32)CC1
InChIKey: QSRHRRVAFSSRAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 741.3 nM (pChEMBL 6.130000114440918)
Descriptors: MW 380.46, ALogP 1.54, HBA 8, HBD 1, PSA 107.75, QED 0.69
Compound (SMILES): COCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1
InChIKey: PVTFNEPWBMESNF-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein (unknown origin) self-aggregation by fluorescence polarization assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 427.57, ALogP 2.75, HBA 6, HBD 2, PSA 73.49, QED 0.58
Compound (SMILES): CC(=O)N[C@H](CCCCNC(=O)COCC(=O)NCCCC[C@@H](NC(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C
InChIKey: XBXNFWWFZBBDKU-FJTOYPBESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3413.85
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: HIRIPALSGSYRAK-UOFCQELBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 788.12, ALogP 11.42, HBA 5, HBD 3, PSA 130, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: USEVPSVMTBETHD-PQXFAMQYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 3905.64
Compound (SMILES): CC(C)(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: QXESRVIOJICIGF-GURMABIDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 436.49, ALogP 0.12, HBA 11, HBD 3, PSA 168.47, QED 0.55
Compound (SMILES): CC(c1ccccc1)c1cc2c(nn1)CCNCC2
InChIKey: YPKBSOBJHHNKTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 253.35, ALogP 2.32, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): O=C(CN1C(=O)CC2(CCCC2)CC1=O)N1CCC(N2N=C(c3ccc(F)cc3)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIKey: TZJIRHKVXXLMAV-BJKOFHAPSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki > 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 534.63, ALogP 3.65, HBA 5, HBD 0, PSA 90.36, QED 0.44
Compound (SMILES): CSc1nnc(CCCO)n1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: BIOJADAIUCQBKC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 352.67, ALogP 3.87, HBA 5, HBD 1, PSA 50.94, QED 0.83
Compound (SMILES): CC#CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: IAYBKCJXAWWUAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 519.55, ALogP 4.3, HBA 6, HBD 2, PSA 110.44, QED 0.43
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3cccc(C)c3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIKey: PORPUYRVLVCPCB-HHHXNRCGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 538.05, ALogP 7.83, HBA 3, HBD 3, PSA 95.08, QED 0.19
Compound (SMILES): Oc1c(C(c2ccncc2)N2CCOCC2)ccc2cccnc12
InChIKey: CJXASVZSHGHDRG-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 2.76, HBA 5, HBD 1, PSA 58.48, QED 0.8
Compound (SMILES): Nc1ncnn2c(-c3cccnc3)cc(-c3ccnn3C3CCOCC3)c12
InChIKey: RMYRCCPKKWUBOU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 361.41, ALogP 2.59, HBA 8, HBD 1, PSA 96.15, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1
InChIKey: PNABHVNKIIQLRR-YSYXNDDBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 529.71, ALogP 5.01, HBA 8, HBD 2, PSA 86.28, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2CCN(c3ncccc3Br)[C@@H](C)C2)cc1Cl
InChIKey: HZCJWMYCYMDXPI-QWHCGFSZSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SPMRDSCQTGWOJJ-YTALJILPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 2826.4
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncc(F)cn3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: WXPIBXQFPHUCIN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 435.42, ALogP 1.49, HBA 10, HBD 3, PSA 131.13, QED 0.42
Compound (SMILES): N#Cc1ccc(Nc2nc(N)n(C(=O)Nc3cccc(OCC(=O)O)c3)n2)cc1
InChIKey: FZDKDFDAVCUOQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expressed in baculovirus infected sf9 insect cells measured for 1 hr in presence of fluorescein conjugate tracer by competitive fluorescence polarization assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.36, ALogP 2.02, HBA 9, HBD 4, PSA 168.18, QED 0.49
Compound (SMILES): Cl.Cl.NCc1cc(Oc2cccc3c2ccn3CC(=O)N2CCNCC2)nc(C(F)(F)F)c1
InChIKey: UPDRMQRGMNVMKG-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 433.43, ALogP 2.74, HBA 6, HBD 2, PSA 85.41, QED 0.65
Compound (SMILES): Cc1onc(-c2cccnc2)c1[C@@H]1C[C@@](C)(c2ccc(F)cc2F)N=C(N)S1
InChIKey: VLPSLYZWKLZFLW-JXFKEZNVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing swedish mutant APP751 assessed as reduction in amyloid beta level measured after 19 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.45, ALogP 4.73, HBA 6, HBD 1, PSA 77.3, QED 0.69