lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NC)cc3)ncc2F)c1
InChIKey: RWPDLBGZMBCIDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 8.21 nM (pChEMBL 8.09000015258789)
Descriptors: MW 498.61, ALogP 4.84, HBA 8, HBD 4, PSA 100.2, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(-c3sc4cc(OS(=O)(=O)c5ccc(C(C)(C)C)cc5)ccc4c3C(=O)c3ccc(OCCN4CCCCC4)cc3)cc2)cc1
InChIKey: KUXRZKQMKJZUHX-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS-7 cell membranes assessed as reduction in p-nitrophenol production using pNP-TMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 35 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 866.14, ALogP 10.79, HBA 10, HBD 0, PSA 116.28, QED 0.08
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1nc2ccccc2s1
InChIKey: LIAVXJINZNTHIC-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 541.03, ALogP 6.87, HBA 9, HBD 1, PSA 86.23, QED 0.13
Compound (SMILES): NCc1cc(Oc2cccc3c2ccn3CC(=O)O)ncn1.O=C(O)C(F)(F)F
InChIKey: RLWRLVZKDLHWKX-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 298.3, ALogP 1.77, HBA 6, HBD 2, PSA 103.26, QED 0.74
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: FIOZAQKYNDVGNA-GTSVIRJVSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of recombinant human HK2 expressed in Escherichia coli BL21(DE3) using glucose as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by G6PDH/NADP coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.54, ALogP 4.05, HBA 7, HBD 1, PSA 124.84, QED 0.2
Compound (SMILES): CC(C(=O)O)c1ccc2cc([S+](C)[O-])ccc2c1
InChIKey: WSORMMUWTNPYQP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 10 mins followed by protein addition by fluorometric assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 262.33, ALogP 2.77, HBA 2, HBD 1, PSA 60.36, QED 0.87
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(C(N)=O)c4ccccc43)CC2)CC1
InChIKey: OLKROLWNEXOWRE-HDICACEKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.54, ALogP 4.59, HBA 3, HBD 1, PSA 51.26, QED 0.86
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2cncnc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: UFCFJRDEOIURNU-SDHOMARFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 495.55, ALogP 5, HBA 5, HBD 2, PSA 90.7, QED 0.41
Compound (SMILES): O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1cc(Cl)cc(Cl)c1O
InChIKey: RHFXSDFNEFECQC-RELWKKBWSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03284
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.3, ALogP 4.14, HBA 5, HBD 3, PSA 98.99, QED 0.41
Compound (SMILES): Nc1nnc(SCC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)s1
InChIKey: KXBDXOBHEIFHCA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.01, ALogP 2.75, HBA 10, HBD 3, PSA 143.44, QED 0.39
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)cc(N[C@@H]4CCCC[C@H]4O)nc23)ccc1C(=O)NC1CC1
InChIKey: WESTWZXOPNTZHP-JWQCQUIFSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated for 5 mins before ATP addition by indirect ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.66, ALogP 4.15, HBA 8, HBD 4, PSA 112.81, QED 0.35
Compound (SMILES): c1ccc(-c2nnc(NCc3ccc4c(c3)OCO4)c3ccccc23)cc1
InChIKey: IBHJTJTWRDRRDX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.4, ALogP 4.64, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): COCC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: NRHCONQSMYEKMI-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 535.67, ALogP 3.14, HBA 9, HBD 1, PSA 99.71, QED 0.39
Compound (SMILES): CCOc1ccccc1OCC(O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: FSJRRAJMVWURBX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor (unknown origin)
Measurement: IC50 = 17.65 nM (pChEMBL 7.75)
Descriptors: MW 505.06, ALogP 5.57, HBA 5, HBD 1, PSA 54.82, QED 0.46
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CC1
InChIKey: FZCLQOXUWMCXCV-KOSLULIRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 861.11, ALogP 9.46, HBA 8, HBD 2, PSA 124.6, QED 0.12
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCOc4ccccc43)cc2N1
InChIKey: ATZGRDKFIWORFR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 310.31, ALogP 2.06, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): Cl.O=C(O)CNc1cccc(CN(Cc2ccc(-c3ccnnc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIKey: YKVJEJGEVDKJAR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 490.55, ALogP 2.82, HBA 8, HBD 2, PSA 138.27, QED 0.34
Compound (SMILES): Cl.NOC(c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: MZTALFUHUNRMHV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.14, ALogP 3.97, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(F)c1F
InChIKey: QJPCHLADJGYFKZ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 312.3, ALogP 1.59, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3ccccc32)cc1
InChIKey: PNXSTJFUQPOIEG-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 266.11
Compound (SMILES): COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](C)N
InChIKey: DBAHKWACOWNHHW-SRVKXCTJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction in prostaglandin production preincubated for 10 mins followed by arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.47, ALogP -3.65, HBA 8, HBD 5, PSA 189.03, QED 0.21
Compound (SMILES): N=C(CCl)NC/C=C/C(=O)NCc1cccc(-c2ccccc2)c1
InChIKey: UTLSDQLDTDZRJB-BJMVGYQFSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of recombinant human GST-tagged PAD4 expressed in Escherichia coli BL21-DE3 pLysS assessed as reduction in reduction in residual activity preincubated for 15 mins followed by addition of N-benzoylated arginine ethyl ester hydrochloride measured after 15 mins by colder assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 341.84, ALogP 3.33, HBA 2, HBD 3, PSA 64.98, QED 0.31
Compound (SMILES): O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)C(=O)c2ccccc21
InChIKey: WCPQGRIFFXPMME-JOCHJYFZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 3.93, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)NCCn2cccn2)n1
InChIKey: YRADKWQDVHKXFM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 2677 nM (pChEMBL 5.570000171661377)
Descriptors: MW 485.55, ALogP 2.58, HBA 9, HBD 3, PSA 131.65, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZMHBWRHTCVMFIG-JHKJEGEHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 3390.84
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCCNCc2nc3ccccc3[nH]2)n1
InChIKey: CCJPNSJHOCFNMM-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 = 5194 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.51, ALogP 3.21, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(NCc3ccc(C#N)cc3)cc2)cc1
InChIKey: WZSKNOTUTMVZRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 458.52, ALogP 6.82, HBA 5, HBD 1, PSA 75.26, QED 0.27
Compound (SMILES): COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC(Cc5ccccc5)C4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: MEOGYVPRZOVECA-CUBVPSHMSA-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 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 598.7, ALogP 3.44, HBA 7, HBD 0, PSA 108.82, QED 0.34
Compound (SMILES): Cc1cc2c(NC(=O)/C=C/CN(C)C)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: JBZCPETVIKVWMV-MDWZMJQESA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 387.1 nM (pChEMBL 6.409999847412109)
Descriptors: MW 496.62, ALogP 4.47, HBA 7, HBD 2, PSA 84.31, QED 0.35
Compound (SMILES): CCOC(=O)c1ccccc1Nc1ccc(OC)c2ccccc12
InChIKey: GKDXUUVYOIAPBV-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 321.38, ALogP 4.77, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): CC(=O)c1ccc(OCCCCN2CCN(c3cccnc3)CC2)cc1
InChIKey: JDNVTUFDVGJWBV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 353.47, ALogP 3.27, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCCC2)n1
InChIKey: ACGPZWKBROUREZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 351.41, ALogP 2.6, HBA 7, HBD 1, PSA 90.52, QED 0.76
Compound (SMILES): Cn1cc(-c2cccc(F)c2F)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: XBOOMOJPCVTGEG-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 after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 364.37, ALogP 2.81, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1cccc(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)c1C
InChIKey: UQKZHLYETJIJPW-AWSIMMLFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PDL1 expressed in CHO-K1 cells co-expressing aAPC assessed as reduction in PDL1 interaction with human PD1 expressed in Jurkat T cells incubated for 18 hrs by Bio-Glo reagent based luminescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 892.97, ALogP 5.89, HBA 14, HBD 6, PSA 249.4, QED 0.04
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: BLVUOIKRKMBLEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 603.81, ALogP 7.83, HBA 6, HBD 1, PSA 72.28, QED 0.14
Compound (SMILES): N#Cc1cc(F)cc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: PSUPGIHZYGUBGJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human His6-tagged MGL expressed in Escherichia coli BL21(DE3) cells using AHMMCE as substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 414.48, ALogP 5.74, HBA 3, HBD 0, PSA 53.33, QED 0.55
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc3nc(NC(=O)c4ccccc4)sc3c2)cc1
InChIKey: LPDUJXVIIZGFKE-SDNWHVSQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 398.49, ALogP 5.75, HBA 4, HBD 1, PSA 59.06, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2OC)nc1
InChIKey: LZMFDVSHHHGSRY-RUZDIDTESA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 572.02, ALogP 4.61, HBA 7, HBD 2, PSA 122.75, QED 0.32
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3cccc(F)c3)c2=O)c1
InChIKey: DIFCGRAHBZQFTN-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 395.43, ALogP 3.49, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): O=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1ccc2ccccc2c1
InChIKey: PWAKFKNEZJJBTN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 373.37, ALogP 2.61, HBA 7, HBD 1, PSA 99, QED 0.54
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: WSKHVZAJPNFSLY-QOJCPNLVSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of (2S,8S,11S,14S)-2-(4-aminobutyl)-14-(3-guanidinopropyl)-8-(4-hydroxybenzyl)-11-(hydroxymethyl)-4,7,10,13,16,32-hexaoxo-36-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-19,22,25,28-tetraoxa-3,6,9,12,15,31-hexaazahexatriacontan-1-oic acid binding to human Hsp72 SBD expressed in Escherichia coli BL21 (DE3) by Western blot analysis
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 880.02, ALogP -5.08, HBA 14, HBD 16, PSA 421.42, QED 0.02
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3[S+]([O-])c3ccccc32)cc1
InChIKey: PXJSYQWAMWAEEN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged human HDAC1 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 364.43, ALogP 3.62, HBA 4, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): Cl.Cl.c1ccc(CCN2CCN(CCc3ccccc3)CC2)cc1
InChIKey: WFFXGKVZHHTTPY-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal homogenate assessed as reduction in [3H]DA uptake after 8 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 294.44, ALogP 3.09, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4ccc(C)o4)cc13)C(=O)N2C
InChIKey: LXMRIQOUXRGUQR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 448.5, ALogP 4.81, HBA 5, HBD 1, PSA 88.85, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)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](CCCNC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: GSCCRGHDZIVKTI-NKGHWORUSA-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 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1908.25
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: VWBXXMQJGHXSCF-OQKWZONESA-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 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 714.99, ALogP 9.52, HBA 6, HBD 1, PSA 62.24, QED 0.06
Compound (SMILES): COc1cccc(F)c1-n1cc(-c2ccccc2Sc2ccc([N+](=O)[O-])cc2)nn1
InChIKey: NWBUIYMOBARSID-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 422.44, ALogP 5.14, HBA 7, HBD 0, PSA 83.08, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)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](CCCNC(=N)N)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: GXOUENRIUJUUCH-VQYBGEAKSA-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 = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1800.06
Compound (SMILES): COc1ccccc1OCCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: IMSIFTUJVMGNMF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor (unknown origin)
Measurement: IC50 = 9.28 nM (pChEMBL 8.029999732971191)
Descriptors: MW 475.03, ALogP 6.21, HBA 4, HBD 0, PSA 34.59, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UEWNAJDTXPNQMH-DDYDKJNYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.08318 nM (pChEMBL 10.079999923706055)
Descriptors: MW 1866.12
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCN4CCOCC4)CC3)c[nH]c12
InChIKey: IBHBSLBQSHEYEW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 496.63, ALogP 2.78, HBA 5, HBD 2, PSA 108.73, QED 0.52
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC(F)(F)F)c3)n2)c(C(N)=O)n1
InChIKey: JQZUSJYRIXIMFS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant N-terminal GST-tagged full-length IRAK4 in human THP1-XBlue cells assessed as decrease in NF-kappaB level preincubated for 1 hr followed by stimulation with LPS for 4 to 5 hrs measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 419.37, ALogP 2.2, HBA 7, HBD 3, PSA 127.82, QED 0.56
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: RIWKVLUOTMXONS-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 598.67, ALogP 6.64, HBA 6, HBD 1, PSA 65.77, QED 0.23
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc(OC)cc1
InChIKey: XRRNIYHFKLQWSL-MDWZMJQESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 237.33, ALogP 1.51, HBA 3, HBD 2, PSA 45.65, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)NC(=O)C23CCCc2ccccc23)cc1
InChIKey: DIHIUCLQDJDRLO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant ALR2 expressed in Escherichia coli using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured after 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 386.43, ALogP 2.17, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1
InChIKey: WNBKVLJSACOIEN-FPNNDXFKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 736.78, ALogP 4.01, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NC(C)C)cc3)ncc2F)c1
InChIKey: OROKECXPNBPRCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 526.66, ALogP 5.62, HBA 8, HBD 4, PSA 100.2, QED 0.14
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)N[C@H](CCC(=O)N1CCOCC1)C(=O)O
InChIKey: YPETVRDSRIAFAE-MBNRZODZSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Irreversible inhibition of Pin1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by proteinase-coupled based spectrophotometric method
Measurement: Ki = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 396.44, ALogP 2.06, HBA 4, HBD 2, PSA 95.94, QED 0.7
Compound (SMILES): CCc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: YVQVGWYZTKDMRN-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 435.59, ALogP 3.67, HBA 6, HBD 1, PSA 94.3, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2cn[nH]c2c1
InChIKey: JQYWBNMMSSKERC-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 411.38, ALogP 5.51, HBA 3, HBD 2, PSA 67.01, QED 0.47
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(c3ccccc3)CC2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: CAOLTHJRKJWXBQ-AWCRTANDSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 765.18, ALogP 4.99, HBA 6, HBD 4, PSA 142.7, QED 0.12
Compound (SMILES): CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C(C)C)c2c1COc1ccc(Br)cc1-2
InChIKey: TUHOYBHJLSWAIV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 511.42, ALogP 4.56, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)CC1
InChIKey: GRPOVCVXFWOXGL-RUCARUNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 468.99, ALogP 5.3, HBA 5, HBD 2, PSA 91.34, QED 0.51
Compound (SMILES): COc1cc(CNc2ccc3c(N)nccc3c2)ccc1OCc1ccccc1
InChIKey: STYBMTUOWUIQCH-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgprX1 expressed in HEK293 cells incubated for 2 mins by Fluo4AM dye based FLIPR assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 385.47, ALogP 5.02, HBA 5, HBD 2, PSA 69.4, QED 0.47
Compound (SMILES): CCc1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: KSVGVUZJQAEMMJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)N
InChIKey: JXMCURDVBHANSI-GUBZILKMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction in prostaglandin production preincubated for 10 mins followed by arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 328.37, ALogP -1.88, HBA 6, HBD 3, PSA 130.83, QED 0.49
Compound (SMILES): Cc1cc(CSCCc2nc3ccccc3[nH]2)c(O)c(CSCCc2nc3ccccc3[nH]2)c1
InChIKey: FKWYUDDRIYFWJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 10 mins by Ellman's method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 488.68, ALogP 6.41, HBA 5, HBD 3, PSA 77.59, QED 0.2
Compound (SMILES): O=C(O)c1cc(C2CC2)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIKey: LYWDFIFQOBDOLA-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 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 428.26, ALogP 3.24, HBA 5, HBD 4, PSA 123.93, QED 0.54
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: SWNNZKIYHRIFCO-ZGBXWYHFSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residues) expressed in Escherichia coli M15 pREP4 using Z-Leu-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 10235 nM (pChEMBL 4.989999771118164)
Descriptors: MW 740.95, ALogP 4.27, HBA 7, HBD 4, PSA 152.94, QED 0.14
Compound (SMILES): Cc1cn(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c(=O)[nH]c1=O
InChIKey: JZYKWNZYXOBQAL-BJKOFHAPSA-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-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 19.65 nM (pChEMBL 7.710000038146973)
Descriptors: MW 557.67, ALogP 0.86, HBA 8, HBD 4, PSA 167.59, QED 0.24
Compound (SMILES): O=c1ccc2c(C(O)CNCCCc3cccc(O)c3)ccc(O)c2[nH]1
InChIKey: KRPZILIWVMUVCF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 354.41, ALogP 2.2, HBA 5, HBD 5, PSA 105.58, QED 0.42
Compound (SMILES): NC(=O)c1ccc(-c2cccnc2)cc1OC1CCC1
InChIKey: NUHBWHIFHLEOFN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 268.32, ALogP 2.78, HBA 3, HBD 1, PSA 65.21, QED 0.93
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: BGXKQGNACJLRLH-NSOVKSMOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in HEK293 cell assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 15 mins
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 500.72, ALogP 4.51, HBA 6, HBD 4, PSA 82.98, QED 0.21
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: WGOUWABLRGOCPZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membranes using [14C]-AEA as substrate incubated for 15 mins by scintillation counting method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 433.51, ALogP 2.49, HBA 6, HBD 2, PSA 92.83, QED 0.6
Compound (SMILES): CCN(CC)CCCCNc1nc2cc(Cl)c(Cl)cc2nc1-c1cc2ccccc2o1
InChIKey: XBPBJDFJAWKYCK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL-8 from CXCR1 in human neutrophils incubated for 3 hrs by gamma counting method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 457.41, ALogP 6.88, HBA 5, HBD 1, PSA 54.19, QED 0.28
Compound (SMILES): [O-][S@@+](Cc1cncs1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: WGAYLKKCGZOQDP-QHCPKHFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 349.43, ALogP 4.46, HBA 3, HBD 0, PSA 35.95, QED 0.64
Compound (SMILES): COc1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCNC(C)=O)C2)c2ccccc12
InChIKey: ZHTJTRPZRFUJDQ-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 561.69, ALogP 4.82, HBA 6, HBD 2, PSA 88.49, QED 0.27
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/c2cnc(C)c3c2COC(C)(C)O3)cc1O
InChIKey: LFPZKGJSJKVXOL-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 382.5, ALogP 4.75, HBA 5, HBD 1, PSA 54.82, QED 0.78
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: HNWCTWWOZNEODD-DFZYYHQFSA-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-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 860.22, ALogP 9.35, HBA 7, HBD 3, PSA 150.08, QED 0.1
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1
InChIKey: JSOHRUZTCVGMNA-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 5713 nM (pChEMBL 5.239999771118164)
Descriptors: MW 435.56, ALogP 2.74, HBA 7, HBD 3, PSA 98.83, QED 0.35
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(-c2ccccc2F)n1C
InChIKey: SGKXHMJBGTURGB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 516.45, ALogP 4.92, HBA 7, HBD 1, PSA 91.29, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC)NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc4c3)cc2[nH]1
InChIKey: KWRKMWXGHVVDPW-BFVJKTKTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 807.95, ALogP 6.77, HBA 9, HBD 5, PSA 195.9, QED 0.08
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2c(O)ccc3ccccc23)cc1
InChIKey: ZPKWQNYHCGLEDA-FYJGNVAPSA-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 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 334.38, ALogP 3.71, HBA 4, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3c(C(F)(F)F)cccc32)cn1
InChIKey: DJKPPIVKNOICOI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.77, ALogP 5.35, HBA 4, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(Oc2ccccc2)c1
InChIKey: QMIZJTVJOIRZRA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 368.41, ALogP 3.1, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(C)C)C(N)=O)C1=O
InChIKey: WTUOHPFPKCLJGH-FNFBUCRMSA-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 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 2585.04
Compound (SMILES): Cc1nn(CCCO)nc1-c1ncnc2[nH]ccc12
InChIKey: DONFNKFWAFTNFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human C-terminal 6His-tagged JAK2 (808 to end amino acids) expressed in Sf21 cells measured after 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 258.29, ALogP 0.91, HBA 6, HBD 2, PSA 92.51, QED 0.73