lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CCC(F)=C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: ILMXOIIWAMIHIX-GPXNVTIDSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.48, ALogP 3.77, HBA 4, HBD 1, PSA 62.28, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)CCCO)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: QYVUEMYLTHEUNN-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human 6His-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 477.61, ALogP 2.99, HBA 7, HBD 2, PSA 116.67, QED 0.6
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl
InChIKey: TYOBQTULVIHZPP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from adrenergic beta1 receptor in Wistar rat cortex incubated for 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 2, PSA 71.7, QED 0.7
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: MTCUHQIMOONOQK-CVEARBPZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A adrenergic receptor in Wistar rat prostatic rat vas deferens assessed as inhibition of noradrenaline-induced contraction preincubated for 30 mins followed by noradrenaline addition measured after 45 mins in presence of cocaine hydrochloride
Measurement: Kd = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 385.47, ALogP 2.21, HBA 7, HBD 1, PSA 93.81, QED 0.87
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)cc1O
InChIKey: NHHCXNOPZFUJTB-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase pretreated for 10 mins followed by substrate addition measured at 10 mins interval for 30 mins by spectrophotometric method
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 581.46, ALogP 8.57, HBA 5, HBD 3, PSA 99.96, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)NCC#N
InChIKey: QCZGUQGVICOTKX-ZDUSSCGKSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 273.34, ALogP 1.47, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCC(NCc3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: QWHZLBOZFJTPHN-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 422.52, ALogP 4.67, HBA 3, HBD 2, PSA 40.19, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc2ccccc2c1O)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: SKYWIMYOGAWOMB-IAGOWNOFSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.5, ALogP 0.38, HBA 5, HBD 6, PSA 174.63, QED 0.2
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CC(=O)NN3CCN(C)CC3)C2=O)cc1
InChIKey: HMQUJOVPCZIXCW-PTNGSMBKSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.53, ALogP 1.18, HBA 7, HBD 1, PSA 65.12, QED 0.58
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1)[C@@H](C)CC
InChIKey: OJFKSBUJODUIIY-XSSULDTOSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 587.77, ALogP 4.06, HBA 5, HBD 5, PSA 142.42, QED 0.16
Compound (SMILES): CC1CCN(CCCCCCOc2cccc3ccccc23)CC1
InChIKey: UOBNIVPGUOVZCW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 325.5, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)C2C2CCCCC2)cc1
InChIKey: SPSSLKGDQDCQRE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 473.53, ALogP 5.04, HBA 7, HBD 1, PSA 105.76, QED 0.5
Compound (SMILES): Nc1ccc2c(n1)CCC2NC(=O)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIKey: GAHSGTPDISUWPL-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-Pro-Phe-Arg-AMC as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.51, ALogP 2.54, HBA 7, HBD 2, PSA 107.83, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(-c3cc4ccccc4oc3=O)cs/c2=N/NC(=O)c2cc3ccccc3oc2=O)c(C)c1
InChIKey: BMHRASKXCYGQNY-NHQGMKOOSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 535.58, ALogP 5.28, HBA 8, HBD 1, PSA 106.81, QED 0.24
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CS(=O)(=O)C4)nc2CC2CCCCC2)c(Cl)c1Cl
InChIKey: UEXPQLLLMKWEBF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 634.67, ALogP 5.19, HBA 7, HBD 1, PSA 113.51, QED 0.47
Compound (SMILES): CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: KYELXPJVGNZIGC-VMTDGGMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 93990 nM (pChEMBL 4.03000020980835)
Descriptors: MW 427.63, ALogP 4.26, HBA 4, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): COc1ccc(Cn2cc(-c3cnc(C(=O)NCC(=O)O)c(O)c3)nn2)cc1
InChIKey: MKJXMLBIXFXWKI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 280.6 nM (pChEMBL 6.550000190734863)
Descriptors: MW 383.36, ALogP 0.92, HBA 8, HBD 3, PSA 139.46, QED 0.55
Compound (SMILES): COc1ccccc1C1CC(c2cc3cc(Br)ccc3o2)=Nc2ccccc2S1
InChIKey: XOHFTXHHKGJQHH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 464.38, ALogP 7.56, HBA 4, HBD 0, PSA 34.73, QED 0.31
Compound (SMILES): CCn1ncc2c1CC[C@H](Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): CC(C)(C#Cc1ccc(-c2ccc(Nc3ccc(C(F)(F)F)nc3)cn2)cc1)CC(=O)O
InChIKey: BDFOGHUNQOARBI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 439.44, ALogP 5.76, HBA 4, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): O=C(NCC1(O)CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIKey: QBZZAHQBZREZBS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) assessed as decrease in choline release
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.33, ALogP 3.32, HBA 6, HBD 3, PSA 124.87, QED 0.5
Compound (SMILES): Cc1ccccc1C1=NN(C(=O)Cc2ccccc2Cl)C(O)(C(F)(F)F)C1
InChIKey: ICMMEXRCHARUOS-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.8, ALogP 4.08, HBA 3, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: OULLCUNLLKOZGF-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.52, ALogP 2.61, HBA 4, HBD 4, PSA 125.14, QED 0.4
Compound (SMILES): Nc1nc(Nc2ccccc2)nc2sc(-c3ccccc3)nc12
InChIKey: OZBQOGQATLDLQJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.39, ALogP 4.08, HBA 6, HBD 2, PSA 76.72, QED 0.59
Compound (SMILES): CC(C)(C#Cc1ccc(N2CCOc3ncnc(N)c3C2=O)cc1F)CC(=O)O
InChIKey: NFTDRIWKYPTSBT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 398.39, ALogP 2.09, HBA 6, HBD 2, PSA 118.64, QED 0.76
Compound (SMILES): COc1ccccc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: RIJVZUVMVQLATD-OAQYLSRUSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 503.61, ALogP 2.2, HBA 7, HBD 2, PSA 104.09, QED 0.46
Compound (SMILES): CC(NC(=S)NC1C2CC3CC(C2)CC1C3)C12CC3CC(CC(C3)C1)C2
InChIKey: HAFMXXWPTIYMDX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 7784 nM (pChEMBL 5.110000133514404)
Descriptors: MW 372.62, ALogP 4.88, HBA 1, HBD 2, PSA 24.06, QED 0.69
Compound (SMILES): NC(=O)c1ccc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)c[nH]c2n1
InChIKey: GIQOUSKHPKJORP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 3.68, HBA 3, HBD 3, PSA 109.07, QED 0.67
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: ZDLJPCZVCUARCR-PIZZNKLWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 618.8, ALogP 1.09, HBA 8, HBD 3, PSA 139.72, QED 0.25
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4C)C3)nc12
InChIKey: WUGWCTLQQHEWNY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.44, ALogP 3.55, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(Cc2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: ZAYDBBPQIIXBHO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS analysis
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 483.61, ALogP 5.03, HBA 4, HBD 1, PSA 59, QED 0.46
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1.[I-]
InChIKey: PXOYAAYHENLPHG-UHFFFAOYSA-M
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Displacement of H3K4me3 binding to Halo-tagged GST-fused KDM5A PHD3 domain (unknown origin) expressed in Escherichia coli by HaloTag-based peptide displacement assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 646.33, ALogP 6.69, HBA 3, HBD 0, PSA 39.44, QED 0.11
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCc2ccccc21)[C@@H](C)CC
InChIKey: VFDJJOWVDLNRRA-BCSXOEPFSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 641.86, ALogP 4.62, HBA 5, HBD 5, PSA 142.42, QED 0.15
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccccc4)C3)c2)cc1
InChIKey: WDWIGSXTKMTQPI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 386.45, ALogP 4.21, HBA 3, HBD 1, PSA 72.63, QED 0.71
Compound (SMILES): O=C(O)c1csc(Cn2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
InChIKey: HKAVNJPOQSRMTB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor (unknown origin) by reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.39, ALogP 4.93, HBA 5, HBD 1, PSA 68.01, QED 0.52
Compound (SMILES): C=Cc1ccc(C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(N)=O)cc1
InChIKey: YMVMXEIOULJWCY-GVAUOCQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 594.72, ALogP -0.4, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): N#Cc1ccc(-c2cnn3c2CCC3)c(F)c1
InChIKey: VEHNGDZZAYTZLY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 227.24, ALogP 2.51, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c(O)c1
InChIKey: OLTRRFKLIBGFGH-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase pretreated for 10 mins followed by substrate addition measured at 10 mins interval for 30 mins by spectrophotometric method
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 581.46, ALogP 8.57, HBA 5, HBD 3, PSA 99.96, QED 0.18
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(CCc3ccc(Cl)cc3)nn2)cc1O
InChIKey: WCSGHILSJDHCIF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using HIF1-alpha (556 to 574 residues) as substrate in presence of 2-OG preincubated for 30 mins followed by OPD addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 401.81, ALogP 1.76, HBA 7, HBD 3, PSA 130.23, QED 0.55
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIKey: JYDYXKCZRVSHMZ-QOIMHMMJSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 731.36, ALogP 5.58, HBA 7, HBD 5, PSA 155.31, QED 0.09
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1cccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)c1
InChIKey: FNZCAEZKPXGAGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 438.54, ALogP 5.08, HBA 5, HBD 1, PSA 90.6, QED 0.36
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccccc3F)CC2)ccc2c(C)cc(=O)oc12
InChIKey: GHSFCIXWJSXIBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells assessed as inhibition of serotonin-induced calcium mobilization preincubated for 25 mins followed by serotonin induction measured for 30 secs by aequorin-derived luminescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 438.5, ALogP 4.03, HBA 6, HBD 0, PSA 62.99, QED 0.32
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(-c4cnccn4)sc3n2)c1
InChIKey: JEQYLMOXQUQBSR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.42, ALogP 2.75, HBA 9, HBD 2, PSA 111.73, QED 0.56
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: GZOFFDZTXJDMBP-KVBYWJEESA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 691.92, ALogP 5.72, HBA 5, HBD 5, PSA 142.42, QED 0.09
Compound (SMILES): CN(C)Cc1c(-c2ccc(C#N)cc2)cnn1C
InChIKey: JUIBZJZXIHYCSK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 240.31, ALogP 2.02, HBA 4, HBD 0, PSA 44.85, QED 0.82
Compound (SMILES): CC(C)c1cc(NC2CC2)nnc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: PKYRAZJVPDJVIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.5, ALogP 3.73, HBA 4, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccccc3F)CC2)c1
InChIKey: WDPMILHUIWKIJL-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 358.49, ALogP 3.35, HBA 3, HBD 1, PSA 31.4, QED 0.85
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4[nH]ncc4c3)cc2)C1
InChIKey: FTFVWFTYZDKIHN-QGZVFWFLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 453.55, ALogP 3.61, HBA 4, HBD 1, PSA 81.66, QED 0.64
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnn2c1C[C@H](Oc1ncc(F)cn1)C2
InChIKey: AMEJWLIRFCSQMK-AWEZNQCLSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 335.34, ALogP 2.66, HBA 6, HBD 0, PSA 76.62, QED 0.74
Compound (SMILES): COC(=O)c1cc2c3ccccc3n(CCCCN(C)CCN(C)CCCCn3c4ccccc4c4cc(C(=O)OC)nc(-c5ccccc5)c43)c2c(-c2ccccc2)n1
InChIKey: OQDMNOSLOYHPMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 801, ALogP 9.72, HBA 10, HBD 0, PSA 94.72, QED 0.07
Compound (SMILES): c1ccc(C2(c3ccccc3)COC[C@H](CO[C@H]3CN4CCC3CC4)O2)cc1
InChIKey: HTYJHPPHBQRXGX-PKTZIBPZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from recombinant human muscarinic M1 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): Oc1ccc(O)c(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c1
InChIKey: OOWOBNNMLDLZBN-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase pretreated for 10 mins followed by substrate addition measured at 10 mins interval for 30 mins by spectrophotometric method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 567.43, ALogP 8.26, HBA 5, HBD 4, PSA 110.96, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccccc2Cl)nn1)C(=O)NO
InChIKey: OLSUXNZJIRFVBJ-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.86, ALogP 1.7, HBA 6, HBD 4, PSA 121.17, QED 0.4
Compound (SMILES): c1ccc2c(OCCCCCN3CCCCCC3)cccc2c1
InChIKey: CDPGITMKSDQGJF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 311.47, ALogP 5.26, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): COc1ccccc1Nc1nccc(-c2ccc(C(=O)O)c(C(C)C)c2)n1
InChIKey: QVCONQKKVPRFOU-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.42, ALogP 4.72, HBA 5, HBD 2, PSA 84.34, QED 0.66
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CS(=O)(=O)C4)nc2CC2CCCCC2)c2ccccc12
InChIKey: SYEFCMYUCXUVNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 615.84, ALogP 5.03, HBA 7, HBD 1, PSA 113.51, QED 0.42
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: LHKIAELCKQHVBI-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human 6His-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.57, ALogP 2.74, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4OC)nc32)c1
InChIKey: FZMDYRDIEFUOCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 653.79, ALogP 3.62, HBA 12, HBD 2, PSA 129.86, QED 0.26
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)nc32)n1
InChIKey: VNWZLHBHVRUTKF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor (unknown origin)
Measurement: Ki > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 390.35, ALogP 4.26, HBA 6, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c1
InChIKey: CGDNQJYQJQDVAR-AWEZNQCLSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 287.36, ALogP 1.78, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): Br.N=C1NCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: XONLHRWZVGNSRT-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 243.65, ALogP -0.94, HBA 3, HBD 4, PSA 104.84, QED 0.54
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](Oc1ncc(F)cn1)C2
InChIKey: AMEJWLIRFCSQMK-CQSZACIVSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 335.34, ALogP 2.66, HBA 6, HBD 0, PSA 76.62, QED 0.74
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N(c1nccc2ccccc12)[C@@H]1CCCNC1
InChIKey: SJRIWRFBPGSPPK-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by fluorescence polarization assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.52, ALogP 5.3, HBA 3, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)[C@@H]1CCOC1
InChIKey: FIAUXNZITAENQP-FPNNDXFKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 576.76, ALogP 1.74, HBA 8, HBD 3, PSA 134.43, QED 0.26
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCC(NC(=O)c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: ATFNRYRRWAXZQM-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.5, ALogP 4.31, HBA 3, HBD 2, PSA 57.26, QED 0.7
Compound (SMILES): Nc1ccc2nc(-c3ccc(F)cc3)nn2c1
InChIKey: RCNXINLTYQPNHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ATP-binding site of ERK2 (unknown origin) by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 228.23, ALogP 2.12, HBA 4, HBD 1, PSA 56.21, QED 0.69
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=S)NCc1ccccc1)(C3)C2
InChIKey: IUJLQEFMRBBWRF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 328.53, ALogP 4.4, HBA 1, HBD 2, PSA 24.06, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ISJSHQTWOHGCMM-MUUNZHRXSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of doxycycline induced Hepsin in human MCF10A cells using Boc-QRR-AMC as substrate preincubated for 24 hrs followed by doxycycline induction for 24 hrs and subsequent addition of substrate by fluorescence assay
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 613.83, ALogP 4.53, HBA 6, HBD 3, PSA 145.89, QED 0.25
Compound (SMILES): Cn1cc(NC(=O)c2occc2COc2ccccc2)ccc1=O
InChIKey: PUQJKVPQIBBKSC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.34, ALogP 2.81, HBA 5, HBD 1, PSA 73.47, QED 0.78
Compound (SMILES): CCc1cc(N2CCOc3ncnc(N)c3C2=O)cc(CC)c1C#CC(C)(C)CC(=O)O
InChIKey: MFOFAJQFWRYJSE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.51, ALogP 3.08, HBA 6, HBD 2, PSA 118.64, QED 0.69
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCC2)c2ccccc12)C(F)(F)F
InChIKey: SPDXXZUHXTYAPT-XIRDDKMYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 595.67, ALogP 5.13, HBA 6, HBD 3, PSA 125.46, QED 0.32
Compound (SMILES): CC(=O)OC1=C(F)C(C(C)=O)[C@@H]2CO[C@H]1O2
InChIKey: BSVPVGKLYJGTTQ-ZRJGNOHYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of nigericin-induced NLRP3 inflammasome activation in C57BL/6 mouse bone marrow derived macrophages assessed as reduction in LPS-stimulated IL-1beta secretion incubated for 1 hr followed by nigericin addition measured after 1 hr by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 230.19, ALogP 0.69, HBA 5, HBD 0, PSA 61.83, QED 0.65
Compound (SMILES): CO[C@@]1(C)OC[C@@](C)(c2cc(NC(=O)c3ncc(C#N)cc3C)ccc2F)N=C1N
InChIKey: XOJIRBMLPVXBQH-SFTDATJTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain in presence of FRET substrate
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 411.44, ALogP 2.62, HBA 7, HBD 2, PSA 122.62, QED 0.8
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C(C)=O)cc3)C2c2ccccc2)cc1
InChIKey: PAXQHRDGSDEBOF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 427.46, ALogP 4.68, HBA 5, HBD 1, PSA 83.91, QED 0.58
Compound (SMILES): C=C1C2(CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@]13O)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: KIBKMNMAFWKVGM-CKCKDEBVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 443.63, ALogP 3.23, HBA 5, HBD 3, PSA 78.79, QED 0.5
Compound (SMILES): N#C/C=C/c1cccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)c1
InChIKey: JIDRJSPIWPPOBL-FNORWQNLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 367.46, ALogP 5.62, HBA 4, HBD 1, PSA 70.29, QED 0.48
Compound (SMILES): Oc1ccc(C2CC(c3cc4cc(Br)ccc4o3)=Nc3ccccc3S2)cc1
InChIKey: WRDDWGWSUJTBLG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 450.36, ALogP 7.26, HBA 4, HBD 1, PSA 45.73, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(CCC)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: VCFRCVFKCUBENM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 598.71, ALogP 3.76, HBA 11, HBD 2, PSA 126.62, QED 0.26
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: RJZYWNMGEDTFNH-ZKMPZPQNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 518.68, ALogP 1.38, HBA 7, HBD 4, PSA 133.99, QED 0.29
Compound (SMILES): Cc1cccc(C2=NN(C(=O)Cc3cccc(Cl)c3)C(O)(C(F)(F)F)C2)c1
InChIKey: JJCGVSXFYREHEU-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 396.8, ALogP 4.08, HBA 3, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): C[C@@H](NC(=S)/C=C/c1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: XXYLMLAFWQJDSO-WPBGYSLVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in neonatal rat DRG neurons assessed as inhibition of capsaicin-induced intracellular calcium after 10 mins in presence of 45Ca2+ by Beckman CP scintillation counting method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.61, ALogP 5.05, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(NC(=O)c4ncc(Cl)cc4F)ccc3F)CCC[C@H]2S1(=O)=O
InChIKey: GYVDXWKQHSKJCJ-DNVCBOLYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to human BACE1 catalytic domain using QSY7-APPswe-Eu as substrate preincubated for 30 mins followed by substrate addition measured after 1.5 hrs by HTRF assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.9, ALogP 2.81, HBA 5, HBD 3, PSA 115.25, QED 0.64
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1Cl
InChIKey: YYHHVJHYBVCDLG-WKILWMFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 602.61, ALogP 5.91, HBA 6, HBD 3, PSA 125.46, QED 0.35
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN([C@H]1CCOC1)S(C)(=O)=O)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: LKQRYBODGFUISO-UCGXPXSYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 665.75, ALogP 2.37, HBA 8, HBD 2, PSA 142.55, QED 0.3
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCSSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: KZWIZGYIFVZQCH-AZOCGYLKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1091.37
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H]1CCOc2ccccc21)C1CCCC1
InChIKey: YRMLECTXXSIJKH-NCCYANEESA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to biotin labeled recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells by biolayer interferometry analysis
Measurement: Kd = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 725.36, ALogP 4.92, HBA 8, HBD 4, PSA 141.76, QED 0.15
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: YTMCECKXTQOAEA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS analysis
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 499.61, ALogP 4.85, HBA 5, HBD 1, PSA 68.23, QED 0.35
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4cnn(C)c4C3)nc12
InChIKey: MHMUQRPVYRIHGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.44, ALogP 3.55, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: TUHRBBXHPLITAF-ZRBLBEILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 569.66, ALogP -0.44, HBA 7, HBD 9, PSA 232.75, QED 0.08
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccc(F)cc2)c1
InChIKey: GFHFFBXIWSNQKY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 313.33, ALogP 3.88, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
InChIKey: UWCJNGGGPOZOBD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-NPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 3291 nM (pChEMBL 5.480000019073486)
Descriptors: MW 443.51, ALogP 2.41, HBA 7, HBD 3, PSA 122.31, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1-c1ccsc1)C(=O)NCC(N)=O
InChIKey: LNSIZMKHCJCLED-VJGNERBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 650.81, ALogP 0.68, HBA 8, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCNC(=O)CCNc3nc4c(s3)C=Cc3cc(Cl)ccc3C4c3cn(C)c(=O)[nH]c3=S)=[N+]1[B-]2(F)F
InChIKey: OAWVBAUEBVZOAN-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Binding affinity to recombinant human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr in presence of AR-C118925 by furimazine-based NanoBRET assay
Measurement: Kd = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 777.13