lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CCC(F)(F)CC4)nc(-c4cncc(C(F)F)n4)n3)ccn2)CC1
InChIKey: URNJUUSCJUDDRL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 499.48, ALogP 4.95, HBA 9, HBD 2, PSA 125.19, QED 0.43
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2Br)oc2c1cc(O)c1ccccc12
InChIKey: SGHLSDPZIDRXLJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.25, ALogP 5.9, HBA 4, HBD 1, PSA 59.67, QED 0.43
Compound (SMILES): Cc1ccccc1Cn1cnc2c1C(=O)c1ccccc1C2=O
InChIKey: ACMXCVLSFNMNRG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO using L-Trp as substrate after 75 mins by UV absorption analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 3.02, HBA 4, HBD 0, PSA 51.96, QED 0.57
Compound (SMILES): Cc1ncc(Cc2csc(COCc3ccccc3)c2C)c(N)n1
InChIKey: HFXBQAJFRCAHOX-UHFFFAOYSA-N
Target: Thiamine transporter ThiT (SINGLE PROTEIN), Lactococcus lactis subsp. cremoris (strain MG1363)
UniProt: A2RI47
Assay: Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged ThiT expressed in Lactococcus lactis NZ9000 incubated for 10 secs measured over 15 secs by fluorescence spectrophotometric method
Measurement: Kd = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 339.46, ALogP 4.04, HBA 5, HBD 1, PSA 61.03, QED 0.74
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(C#CC(=O)O)cc2)c1
InChIKey: NFEZHSZDSTVRHS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium flux measured for 120 secs by calcium-5 dye based assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 356.42, ALogP 4.99, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cncc3[nH]ccc23)n1
InChIKey: RIAAGYPMCVIWMN-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 2.28, HBA 7, HBD 1, PSA 101.07, QED 0.7
Compound (SMILES): Clc1ccc(Cn2cnc(-c3cc(-c4nn[nH]n4)ccn3)c2)cc1
InChIKey: BDSGDBHMKQRXML-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.77, ALogP 2.83, HBA 6, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): O=c1cc(Sc2ccc(Br)cc2)[nH]c(=O)n1O
InChIKey: UOZVOMMJZUEBTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.15, ALogP 1.69, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3C4CCC3COC4)cc(N3C4CCC3COC4)n2)cn1
InChIKey: XAHVLNVFXWQAON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 444.49, ALogP 2.79, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)C4CCOCC4)CC3)n2c1
InChIKey: LJWLONBDFLEPIK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 566.51, ALogP 3.75, HBA 7, HBD 1, PSA 96.25, QED 0.49
Compound (SMILES): CC(C)N1CC2CN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2C1
InChIKey: NDCXAZRLHFCLQK-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 363.48, ALogP 4.75, HBA 2, HBD 1, PSA 22.27, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N1CCC[C@@H]1C(=O)NC1Cc2ccccc2C1
InChIKey: JIDWKTJXOGCVKX-RIEVBORMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 = 1203 nM (pChEMBL 5.920000076293945)
Descriptors: MW 556.6, ALogP 1.27, HBA 5, HBD 5, PSA 148.07, QED 0.28
Compound (SMILES): Cn1c(=O)n(Cc2cncs2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: OGEQSYGSNRBZGB-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.49, ALogP 1.04, HBA 8, HBD 1, PSA 103.06, QED 0.68
Compound (SMILES): Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: JMBGPAGLZBKRJX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 226.24, ALogP 1.27, HBA 5, HBD 1, PSA 72.28, QED 0.71
Compound (SMILES): CC(C)c1ccc(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1
InChIKey: VUYQTDCHJGVBLL-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 472.56, ALogP 5.02, HBA 4, HBD 1, PSA 62.54, QED 0.41
Compound (SMILES): COC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)c3)ccc12
InChIKey: OKCFKTXJJLCYCX-BGYRXZFFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 510.59, ALogP 5.25, HBA 7, HBD 2, PSA 92.79, QED 0.34
Compound (SMILES): Cn1cc(C(=O)N2CCN(Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn34)CC2)cn1
InChIKey: HLWVJWRYDAZWOM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 511.03, ALogP 5.01, HBA 6, HBD 0, PSA 58.67, QED 0.33
Compound (SMILES): N#C/C(=C\CO)CO[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: BFPWXGLRLABHOJ-GABSDJRCSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Inhibition of mouse TRPC6 expressed in HEK293 cells assessed as reduction in M085-induced intracellular calcium flux pretreated for 5 mins followed by M085 addition measured after 300 secs by Fluo-8AM dye based FLIPR assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 395.36, ALogP -1.18, HBA 10, HBD 5, PSA 169.7, QED 0.28
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: HELIDGLLRBYAMT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 525.03, ALogP 6.42, HBA 4, HBD 0, PSA 40.85, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1
InChIKey: OTANKDWZNIFZRG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 440.47, ALogP 5.29, HBA 5, HBD 1, PSA 72.28, QED 0.46
Compound (SMILES): COc1ccccc1C(=O)c1sc(N)cc1-c1cccc(Cl)c1
InChIKey: USZBVCMQAYSZIT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.84, ALogP 4.89, HBA 4, HBD 1, PSA 52.32, QED 0.69
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIKey: DWYLFGVHVCAESV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 476.41, ALogP 4.95, HBA 8, HBD 2, PSA 112.3, QED 0.5
Compound (SMILES): O=C(NNc1nc2ccccc2n2cnnc12)Nc1ccccc1
InChIKey: CVQYVOQNUKBPDU-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.33, ALogP 2.43, HBA 6, HBD 3, PSA 96.24, QED 0.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2cccc(F)c2)n1
InChIKey: OJNVAHCYXGMTQI-LGIRGXTLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 614.68, ALogP 2.05, HBA 8, HBD 3, PSA 150.46, QED 0.28
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(Cl)n3)n2)C1
InChIKey: GCDKECOSGNFZAP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 471.82, ALogP 5.34, HBA 7, HBD 2, PSA 88.51, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCN4CCOCC4)c(Cl)c3)ncc2Cl)c1
InChIKey: XBWYCZVMIIBSBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R/T790M mutant (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 529.43, ALogP 5.11, HBA 8, HBD 3, PSA 100.64, QED 0.31
Compound (SMILES): COc1ccc(OCc2cc(C)ccn2)c(-c2ccc3c(c2)CCNCC3)c1
InChIKey: NEKARSRXGYDKMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 374.48, ALogP 4.33, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): CN1CC[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2C1=O
InChIKey: BFIVAXSNSWASSH-ZYHUDNBSSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.39, ALogP 0.51, HBA 5, HBD 0, PSA 76.15, QED 0.79
Compound (SMILES): CCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: MRMRHDZAMISDAM-RFCPQYNYSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 333.34, ALogP -1.9, HBA 7, HBD 6, PSA 156.55, QED 0.3
Compound (SMILES): CNS(=O)(=O)c1ccc(CCNC(=O)c2cccc(Cl)c2)cc1
InChIKey: VSOKYCGTRHOKNE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 13360 nM (pChEMBL 4.869999885559082)
Descriptors: MW 352.84, ALogP 2.22, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](NC(=O)C(C)C)C3)ncnn12
InChIKey: WLCIHEACZVFGJY-SFHVURJKSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 512.54, ALogP 3.87, HBA 8, HBD 1, PSA 93.24, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: AYBXMTSAZMTBMO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 523.61, ALogP 6.3, HBA 5, HBD 1, PSA 92.55, QED 0.23
Compound (SMILES): O=c1cc(Nc2ccc(-c3ccccc3)cc2)[nH]c(=O)n1O
InChIKey: PCGFBWBCNOYCDT-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Escherichia coli JM109 assessed as decrease in extension of 18 nucleotide DNA primer annealed to 100 nucleotide DNA template measured after 30 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.3, ALogP 2.18, HBA 5, HBD 3, PSA 87.12, QED 0.65
Compound (SMILES): O=C(O)c1ccc2c(C(=O)c3ccccc3)cc(C(=O)c3ccccc3)c-2cc1
InChIKey: ZWHRVBXXCAZNDE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.4, ALogP 4.95, HBA 3, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(O)CC3)n2c1
InChIKey: JIKOIWDLRZSTDC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 470.38, ALogP 3.19, HBA 7, HBD 2, PSA 90.18, QED 0.6
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc(-n4cccn4)cc3)ccc21
InChIKey: WCRCAGSHJGPXFX-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 2.15, HBA 6, HBD 2, PSA 101.78, QED 0.53
Compound (SMILES): NC(=O)c1cnc2c(NC3CC3)cc(Nc3cccc(-c4ccc(C(F)(F)F)cc4F)c3)nn12
InChIKey: WBDSWBZUQSEKIW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide from N-terminal His-tagged TYK2 JH2 domain (unknown origin) after 30 mins by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 470.43, ALogP 4.97, HBA 6, HBD 3, PSA 97.34, QED 0.35
Compound (SMILES): CN(C)C(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
InChIKey: GNSVWDZOSOPELY-XBTDCMMSSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells assessed as reduction in 11-deoxycortisol level preincubated for 60 mins followed by 17alpha-OH-progesterone substrate addition and measured after 45 mins by LC-MS method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 540.06, ALogP 3.83, HBA 7, HBD 0, PSA 72.3, QED 0.45
Compound (SMILES): CC(=O)COc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C
InChIKey: PIASVPHLKMUALC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 535.51, ALogP 4.43, HBA 8, HBD 2, PSA 123.92, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(C#CC4CC4)c(Cl)c3Cl)CC2)ncn1
InChIKey: KMPZVRCHAQPPRH-WKRVVKTRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 602.61, ALogP 7.37, HBA 4, HBD 1, PSA 61.36, QED 0.31
Compound (SMILES): C(=C/c1ccc(OCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-]
InChIKey: XXXQFBDSNLMKFH-RXQWRGDBSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 569.75, ALogP 9.57, HBA 1, HBD 0, PSA 9.23, QED 0.07
Compound (SMILES): CN(c1ccc(-c2cc3ccccc3s2)nn1)C1CC(C)(C)NC(C)(C)C1
InChIKey: CVZSMBKIXRBFKN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.56, ALogP 5.1, HBA 5, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): O=C(O)CC1COc2cc(OCCCOc3ccc(-c4ccccc4)cc3)ccc21
InChIKey: AQCAZJIZBLVBHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.46, ALogP 5.15, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): CN(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O
InChIKey: DDXRLZGPCKYNQY-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 368.4, ALogP 2.33, HBA 4, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): COc1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)cc1
InChIKey: IRDYWYQPAOGYOJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 337.43, ALogP 2.99, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): CCOc1ccc(OC)cc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc21
InChIKey: QUEWVHPSFLKKQU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 639.73, ALogP 4.17, HBA 10, HBD 0, PSA 125.3, QED 0.26
Compound (SMILES): c1nc(N2CCCCC2)c2cnn(CCN3CCCCC3)c2n1
InChIKey: QJWMLQMNHOOAJB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 314.44, ALogP 2.3, HBA 6, HBD 0, PSA 50.08, QED 0.87
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AHEXWGSZXYJCNV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 672.64, ALogP 7.03, HBA 5, HBD 2, PSA 115.22, QED 0.24
Compound (SMILES): COc1ccccc1CCNC(CO)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: MOZKOBDCBUJCIT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.41, ALogP 2.11, HBA 5, HBD 4, PSA 94.58, QED 0.52
Compound (SMILES): Nc1oc2cccnc2c1Nc1ccc(F)c(Cl)c1
InChIKey: FNQXGNYQKBTXMM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 277.69, ALogP 3.95, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3oncc3c2)cc1
InChIKey: JRYZUUSJFDOZNM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.51, ALogP 1.57, HBA 9, HBD 2, PSA 144.88, QED 0.36
Compound (SMILES): CCCCCCc1ccc(-c2c[nH]c3ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]4Cc5cn(nn5)CCO[C@@H]5C[C@@H]6OB(O[C@@H]6C5)[C@H](C)NC4=O)[C@@H](C)O)cc23)cc1
InChIKey: MDXZHMUASJQPFG-OEVHHBTPSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate addition measured after 2 hrs by FRET based assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 924.91
Compound (SMILES): O=C(O)CCCCCNS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: LJLWZWHKNMXRDN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 340.23, ALogP 2.92, HBA 3, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): Clc1ccccc1Cn1cnc(-c2cc3[nH]nnc3cn2)c1
InChIKey: NZRMHFYQBPOOHK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 310.75, ALogP 2.92, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)cc3)n2)C1
InChIKey: YQBSMRRMOZCNRZ-SCTDSRPQSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.57, ALogP 2.42, HBA 7, HBD 3, PSA 112.82, QED 0.54
Compound (SMILES): CC1CCCC1N(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O
InChIKey: GUOVWKGXVUWJQZ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 436.52, ALogP 3.88, HBA 4, HBD 1, PSA 62.54, QED 0.64
Compound (SMILES): CN(C)c1ccc2oc3nc(N)c(-c4nn[nH]n4)cc3c(=O)c2c1
InChIKey: ZVBIBRJWIINCLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 323.32, ALogP 1.17, HBA 8, HBD 2, PSA 126.82, QED 0.53
Compound (SMILES): O=S1(=O)CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: KICKHUULJWBHJI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.98, ALogP 4.55, HBA 5, HBD 0, PSA 54.68, QED 0.46
Compound (SMILES): CCNc1cc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2C(F)(F)F)ccn1
InChIKey: BIIPWGFUTBPTNQ-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST-tagged EEF2K (unknown origin) using biotinylated EEF2 peptide substrate by HTRF assay
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 434.85, ALogP 6.5, HBA 3, HBD 3, PSA 66.05, QED 0.43
Compound (SMILES): NC(=O)c1cc[n+](CCC[n+]2cc(Cl)c(/C=N/O)c(Cl)c2)cc1.[Br-].[Br-]
InChIKey: ILGCVEUDJCUNCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of recombinant human recombinant AChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric method
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 355.23, ALogP 1.57, HBA 3, HBD 2, PSA 83.44, QED 0.36
Compound (SMILES): N#Cc1cnc(NCc2ccccc2Br)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](N)[C@@H](C3)C2
InChIKey: MIWMFPOJJJMAJT-PTRWISQFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 467.42, ALogP 4.29, HBA 6, HBD 3, PSA 99.65, QED 0.59
Compound (SMILES): c1ccc(-c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1
InChIKey: CALOVMYPKJDLGP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 338.37, ALogP 5.82, HBA 4, HBD 0, PSA 52.06, QED 0.42
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: VVOQXSMDMBLJHJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.46, ALogP 3.83, HBA 9, HBD 3, PSA 132.53, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)c1cccc(Br)c1O
InChIKey: IXVZWQZFLVNMBK-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 457.37, ALogP 6.17, HBA 5, HBD 2, PSA 62.22, QED 0.38
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)cc2)C1.Cl.Cl
InChIKey: HJOARWJYLHFTDH-DFIDSBDCSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1145.07
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(-c3ccc(F)cc3)no2)cc1
InChIKey: MMJLRUBBALAUKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 81200 nM (pChEMBL 4.090000152587891)
Descriptors: MW 318.33, ALogP 2.8, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(=O)[nH]c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: BKPHBKMWPXFKCO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21insect cells using poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ELISA
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 528.57, ALogP 2.1, HBA 10, HBD 3, PSA 137.48, QED 0.24
Compound (SMILES): Cc1cc(NC(=O)Nc2ccnc(Cl)c2)ccn1
InChIKey: QBSVEUFIPREFRZ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins followed by pCMV-dR8.91 plasmid and ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 262.7, ALogP 3.08, HBA 3, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): CNC(=O)c1cc(-c2nccc3c(Nc4ccc(F)cc4)c(N)oc23)ccn1
InChIKey: MFBBNHBHZJHMKU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 377.38, ALogP 3.71, HBA 6, HBD 3, PSA 106.07, QED 0.5
Compound (SMILES): O=C(O)CC(c1ccc(F)cc1)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
InChIKey: CWJCOIRQMMICJV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 442.87, ALogP 5.3, HBA 4, HBD 1, PSA 64.99, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cccc(F)c3)c2c1
InChIKey: JUUFLKPAPUUHPB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 503.63, ALogP 4.34, HBA 8, HBD 1, PSA 73.56, QED 0.38
Compound (SMILES): CCn1c(-c2cc3c(s2)CNCC3)nc2c(C(N)=O)cc(F)cc21
InChIKey: SEFVDSHLUATZOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 344.42, ALogP 2.67, HBA 5, HBD 2, PSA 72.94, QED 0.77
Compound (SMILES): COc1cc(OC)c2c(=O)c(OCCCOc3ccccc3/C=C/C(=O)/C=C/c3ccccn3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIKey: QPAZZOMARVCHOR-YXLFCKQPSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR in human SGC7901 cells
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 679.72, ALogP 7.04, HBA 11, HBD 0, PSA 124.78, QED 0.08
Compound (SMILES): CCCNC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YSPNLGDOVDDQGQ-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 858.01, ALogP -2, HBA 10, HBD 12, PSA 311.85, QED 0.02
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cccs3)c2c1
InChIKey: WFKUQDVLOFAHKR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 491.67, ALogP 4.26, HBA 9, HBD 1, PSA 73.56, QED 0.39
Compound (SMILES): CC(C)(O)CNc1nc(NC2CCC(F)(F)CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: IWJRYKAPBRKGLL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.42, ALogP 4.13, HBA 7, HBD 3, PSA 95.85, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc(Cl)c(O)cc1O
InChIKey: RRYIPFTULJAAEL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 291.73, ALogP 3.02, HBA 3, HBD 2, PSA 60.77, QED 0.91
Compound (SMILES): N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: RBDSMNWWGHWDMP-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 275.31, ALogP 2.68, HBA 4, HBD 2, PSA 77.39, QED 0.56
Compound (SMILES): COc1nc(N2CC(O)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: IZJBUCRZPWJSLP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system after 1 hr by mobility shift assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 491.96, ALogP 2.57, HBA 10, HBD 4, PSA 141.6, QED 0.37
Compound (SMILES): CC1=C(C(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: USRDAEIFSGBTJG-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.53, ALogP 6, HBA 6, HBD 1, PSA 84.94, QED 0.45
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(-c3ccccc3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: NWTISIXHXPIMSM-CYBMUJFWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 505.43, ALogP 6.12, HBA 7, HBD 2, PSA 88.51, QED 0.31
Compound (SMILES): O=C1C(CSC(=S)N2CCCCC2)=C(CSC(=S)N2CCCCC2)C(=O)c2ccccc21
InChIKey: WIGPYCHUOFWTOH-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of recombinant human N-terminal His-tagged PKL expressed in Escherichia coli preincubated for 25 mins in presence of PEP/FBP followed by ADP/NADH addition measured after 25 mins by PK-LDH assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 504.77, ALogP 5.37, HBA 6, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): CCOCn1c(Cc2ccc(-c3cc(OC)cc(OC)c3)cc2)c(C)c(=O)n(O)c1=O
InChIKey: LQJFRIANCNVVOS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 426.47, ALogP 2.82, HBA 8, HBD 1, PSA 91.92, QED 0.56
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2ccccc2F)c1=O
InChIKey: CIVDCVLEURUWAS-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 417.46, ALogP 1.72, HBA 6, HBD 1, PSA 90.17, QED 0.68
Compound (SMILES): CN(C(=O)c1ccc(Oc2ccccc2)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: UVQRRTFLAPBWDY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 269.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 518.62, ALogP 5.56, HBA 7, HBD 0, PSA 76.38, QED 0.29
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: KESQGCAMUJOPTO-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.46, ALogP 2.87, HBA 5, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): CN(C/C=C/c1ccccc1C(F)(F)F)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: LKFNCPHYIQWBNO-CVDVRWGVSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.38, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: CBNXHNDGPYOKEJ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 554.78, ALogP 4.7, HBA 5, HBD 0, PSA 68.2, QED 0.12
Compound (SMILES): O=C(Nc1cc(Nc2ccc(Cl)cc2)ncn1)c1ccc(F)cc1
InChIKey: IBORCYYLTJHDOD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.76, ALogP 4.27, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): CCCCN1CCC(COC(=O)c2ccnc3ccccc23)CC1
InChIKey: OISOMHYDYLKFDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from 5-HT4R in Dunkin-Hartley guinea pig straitum nuclear membranes after 2 hrs by filter binding method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 326.44, ALogP 3.9, HBA 4, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): O=C(O)c1cc(Oc2cccc(Br)c2)ccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: DSHVBBHFCWFPNO-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 493.29, ALogP 4.65, HBA 6, HBD 2, PSA 135.84, QED 0.36
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(CCN2CCCC2)CC1
InChIKey: JFIBIGUYILAYIC-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.48, ALogP 2.3, HBA 5, HBD 0, PSA 59.08, QED 0.8
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HXHRNHDDCCBLEJ-ZTTXAYQISA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 829.96, ALogP -2.79, HBA 10, HBD 12, PSA 311.85, QED 0.02