lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C1CC1)N1CCC2(CC1)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: DKBLNSZELYFMFX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 430.9 nM (pChEMBL 6.369999885559082)
Descriptors: MW 474.54, ALogP 3.27, HBA 4, HBD 1, PSA 86.37, QED 0.63
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccoc1)C(=O)O
InChIKey: PGIJRYSKDPIHTN-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 229.19, ALogP -0.34, HBA 5, HBD 3, PSA 122.99, QED 0.61
Compound (SMILES): COc1cccc(Nc2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: AYROCFVASKXPLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using Cdc25 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 326.36, ALogP 1.94, HBA 7, HBD 2, PSA 88.19, QED 0.76
Compound (SMILES): CCN(CC)C(=O)Cn1c2ccccc2c2cc(-c3ccccc3)ccc21
InChIKey: NUELVJMQQKAOJK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human wild type TSPO expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 356.47, ALogP 5.33, HBA 2, HBD 0, PSA 25.24, QED 0.47
Compound (SMILES): NCCOc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1
InChIKey: HNSCPASQWPYZMV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.79, ALogP 0.97, HBA 8, HBD 2, PSA 115.49, QED 0.78
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ccc(Cl)cc34)c12
InChIKey: FWSZVIGFJKFXQR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.95, ALogP 5.98, HBA 8, HBD 2, PSA 106.68, QED 0.31
Compound (SMILES): CCOC(=O)c1nc2ccccc2nc1Nc1ccccc1O
InChIKey: MQADDMUJBIOIQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1 expressed in bacterial expression system using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 3.26, HBA 6, HBD 2, PSA 84.34, QED 0.57
Compound (SMILES): C#CCNC1CCc2c(OCCc3cccc(NC(=O)c4ccc(Cl)cc4)c3)cccc21
InChIKey: FRIUBBKJDOTFNB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 444.96, ALogP 5.42, HBA 3, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): O=C1/C(=C/c2ccccc2F)COC/C1=C\c1ccccc1F
InChIKey: RKYFVKKMMAZZAQ-KAVGSWPWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by mobility shift assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 312.31, ALogP 4.03, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2cnncc2c1
InChIKey: OKVJFGYRJGEZIK-PKGHVVLQSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.58, ALogP 6.04, HBA 3, HBD 1, PSA 46.01, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Oc2cccc3cccnc23)c1
InChIKey: AEFNQSFEBMDLGE-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 330.32, ALogP 2.91, HBA 6, HBD 0, PSA 99.4, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(Cl)cc2)CCCC1
InChIKey: GDYDRQVQNPLRSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using [14C]-arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by thin layer chromatographic method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.94, ALogP 3.81, HBA 5, HBD 0, PSA 73.21, QED 0.64
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(C(=O)O)cc2)ccc1O
InChIKey: FQGOZLJRPMQIJS-KRXBUXKQSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 298.29, ALogP 3, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F
InChIKey: RZHGONNSASQOAY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.64, ALogP 4.89, HBA 5, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): Cc1cnc(Nc2cc(N3CCN(CCO)CC3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: JXKXLONPZIKKBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 512.64, ALogP 2.28, HBA 10, HBD 4, PSA 130.92, QED 0.34
Compound (SMILES): CC(Nc1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C)c1ccc(Cl)cc1
InChIKey: NTROMQQIVDDQPC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 369.9, ALogP 4.85, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Clc1ccc(N2CC3CCC(C2)N3)cn1
InChIKey: BXQVWZDNOZKPLA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(C)c(Cl)c2)cc1Cl
InChIKey: NTZKQCCGLOCLDW-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 485.41, ALogP 5.21, HBA 4, HBD 2, PSA 92.34, QED 0.5
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ncccn2)CC1
InChIKey: QQEWTJFAOHZQGT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 462.46, ALogP 2.54, HBA 6, HBD 1, PSA 95.08, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3cnn(CC#N)c3)c2)cc1
InChIKey: FKWGNNSFTDYKJA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.55, ALogP 4.92, HBA 7, HBD 2, PSA 104.86, QED 0.36
Compound (SMILES): Cc1ccn2nc(O)c(C(=O)Nc3c(F)c(F)c(-c4ccccc4)c(F)c3F)c2c1
InChIKey: ZBLNACULOGDXAT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DCIP reduction using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 415.35, ALogP 4.82, HBA 4, HBD 2, PSA 66.63, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2noc(-c3cc(C(C)C)c(O)cc3O)c2-c2ccc(CN3CCOCC3)cc2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: RALDHLSKVKIECA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 925.46, ALogP 7.87, HBA 15, HBD 6, PSA 230.37, QED 0.05
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4c(O)cc(O)cc4O)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4c(O)cc(O)cc4O)cc23)cc1
InChIKey: IUBFKSIKXMSRSE-DMMXZFMDSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 724.73, ALogP 5.9, HBA 10, HBD 10, PSA 235.88, QED 0.06
Compound (SMILES): CCCC[C@@H](CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)C[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC
InChIKey: MVOBDVSNKIKGIO-YCFIPHDZSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of oxidoreductase activity of recombinant Leishmania infantum trypanothione reductase pre-incubated for 10 mins before T[S]2 and NADPH addition
Measurement: IC50 = 18160 nM (pChEMBL 4.739999771118164)
Descriptors: MW 1479.83
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ncccc34)c12
InChIKey: LLUPRKKCIJTTEB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 454.49, ALogP 4.73, HBA 9, HBD 2, PSA 119.57, QED 0.39
Compound (SMILES): N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: YLGBZXMOCLUOKZ-JOCHJYFZSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.54, ALogP 3.3, HBA 3, HBD 4, PSA 89.94, QED 0.39
Compound (SMILES): CCNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1
InChIKey: CBAOPIOAFUZMKL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 585.63, ALogP 5.08, HBA 9, HBD 2, PSA 124.56, QED 0.28
Compound (SMILES): COc1ccc(N)c(NC(=O)C2(S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CCC3(CCNCC3)C2)c1
InChIKey: RQQXWPUHJQYLNM-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.66, ALogP 5.67, HBA 8, HBD 3, PSA 128.98, QED 0.28
Compound (SMILES): CC(Oc1ccnc(Nc2cnn(C)c2)c1)c1cccc(C(=O)NCc2ccc(C#N)cc2)c1
InChIKey: ZHYXFPXSSBDCDD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 452.52, ALogP 4.5, HBA 7, HBD 2, PSA 104.86, QED 0.41
Compound (SMILES): N#CCc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)cc1
InChIKey: GPCMWBQIVBWEHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.87, ALogP 5.36, HBA 5, HBD 2, PSA 90.28, QED 0.47
Compound (SMILES): CN1CCN(c2ncnc3oc(-c4ccccc4C(F)(F)F)nc23)CC1
InChIKey: GVEJMRDIJQJFGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.34, ALogP 3.06, HBA 6, HBD 0, PSA 58.29, QED 0.7
Compound (SMILES): Fc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: PFEBDEOEEICVBY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 284.34, ALogP 2.51, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SCCOc1ccc2c(C)cc(=O)oc2c1
InChIKey: XWDQBUKIHCYZSV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 351.49, ALogP 3.84, HBA 5, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): Cc1cnn(-c2cnoc2N)c1
InChIKey: BWCOGGSOPUZTNE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 164.17, ALogP 0.75, HBA 5, HBD 1, PSA 69.87, QED 0.67
Compound (SMILES): Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n4C)ncnc21
InChIKey: OTKAXLUCBDOQOT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 134.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 473.85, ALogP 5.46, HBA 8, HBD 1, PSA 82.68, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(F)cc2)nc2c(NC3CCCC3)ncnc21
InChIKey: MCGGJXHWTYMESK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at recombinant human adenosine A1 receptor transfected in CHO cells assessed as inhibition of CCPA-induced cAMP accumulation preincubated for 10 mins followed by CCPA addition by GloSensor cAMP assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 311.36, ALogP 3.52, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O[Si](C)(C)C(C)(C)C)[C@@]3(CC[C@@H]21)CO3
InChIKey: KHPKUNRFOODLLZ-MTDKWTEHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 520.74
Compound (SMILES): Clc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: DKVGULSOQAWXDF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 300.79, ALogP 3.03, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1NC1CCCCC1
InChIKey: ALNLRWSQPFMDQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.38, ALogP 3.37, HBA 4, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2cc(C(F)(F)F)ccc2s1
InChIKey: WBFBQHWUSFCJST-UHFFFAOYSA-N
Target: Neuronal calcium sensor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P62166
Assay: Binding affinity to human NCS1 expressed in Escherichia coli BL21 Star (DE3) by fluorescence emission assay
Measurement: Kd = 11530 nM (pChEMBL 4.940000057220459)
Descriptors: MW 352.34, ALogP 4.58, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4ccc(F)c(F)c4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: UFZSZWVQNZQCSZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 665.72, ALogP 5.73, HBA 9, HBD 2, PSA 114.49, QED 0.19
Compound (SMILES): CCCOC(=O)COc1ccc(-c2ccc(/C(C)=N/NC(N)=S)cc2)cc1
InChIKey: POTLGTWATSGEQK-HYARGMPZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 385.49, ALogP 3.24, HBA 5, HBD 2, PSA 85.94, QED 0.31
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2c(C(F)(F)F)nsc2-c2ccc(Cl)cc2)c1C
InChIKey: LPIZLTUNXVYYIB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 469.91, ALogP 6.7, HBA 4, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2CCN1CCOCC1
InChIKey: YFSKCCISVWNMIQ-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 411.5, ALogP 3.18, HBA 6, HBD 0, PSA 68.04, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)c1/C=N/NC(N)=S
InChIKey: AKSRGPMIOHMKAV-MZJWZYIUSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 11.49 nM (pChEMBL 7.940000057220459)
Descriptors: MW 512.56, ALogP 4.59, HBA 8, HBD 3, PSA 149.28, QED 0.12
Compound (SMILES): Cc1ccc(C(C)NCCC(c2ccc(F)cc2)c2ccco2)cc1
InChIKey: DICVVCHTJXVHLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 337.44, ALogP 5.6, HBA 2, HBD 1, PSA 25.17, QED 0.61
Compound (SMILES): CCCC1CCC(CCC)(n2c(=O)[nH]c3nc[nH]c3c2=O)C1
InChIKey: KDVDHEFNRCQNIQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at recombinant human adenosine A1 receptor transfected in CHO cells assessed as inhibition of CCPA-induced cAMP accumulation preincubated for 10 mins followed by CCPA addition by GloSensor cAMP assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 304.39, ALogP 2.51, HBA 4, HBD 2, PSA 83.54, QED 0.89
Compound (SMILES): O=C(O)Cn1c(Cc2ccc(Cl)cc2)nc2c(-c3ccccc3)nc3ccccc3c2c1=O
InChIKey: YUKBYTSZEOGSDL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 455.9, ALogP 4.94, HBA 5, HBD 1, PSA 85.08, QED 0.38
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CCCCCNC(=O)CCC(=O)Nc1ncc(-c2ccc(C(=O)O)cc2)s1)C(=O)O
InChIKey: JOUUYEIPBYLNSM-UEWBEXHJSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Displacement of ARC-1504/ARC-1513-5O from CK2alpha (unknown origin) (1 to 335 residues) after 15 to 60 mins by luminescence assay
Measurement: Kd = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1252.19
Compound (SMILES): COc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c(C)c1
InChIKey: JDJNAPSFYSTLSF-NDEPHWFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by in cell western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 501.64, ALogP 6.82, HBA 4, HBD 1, PSA 41.93, QED 0.37
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccncc4)CC3)s2)cc1
InChIKey: BUDAOKBNLHVHBO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.6, ALogP 4.27, HBA 6, HBD 1, PSA 82.97, QED 0.48
Compound (SMILES): O=C(c1csc(Nc2ncccn2)n1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: COJOFBHCEVGHAR-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P0A0H2
Assay: Inhibition of bacterial C-terminal His6-tagged ErmC' expressed in Escherichia coli BL21(DE3) assessed as decrease of protein binding to [gamma-33P]ATP-labeled 32-nt oligonucleotide after 30 mins by filter binding assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.44, ALogP 3.05, HBA 8, HBD 1, PSA 87.14, QED 0.67
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: SGSFDZFGKIKSNA-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.36, ALogP 2.18, HBA 3, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCc2ccnc(-c3ccccc3)c2)c2ccccc2n(C)c1=O
InChIKey: BWUYFLFXKOJQRV-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of full length C-terminal FLAG tagged human SMS1 expressed in HEK293 cell membranes using DMPC-d72 and C17-ceramide as substrate preincubated for 60 mins followed by substrate addition measured after 30 mins by RapidFire/mass spectrometry assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 625.57, ALogP 7.49, HBA 5, HBD 0, PSA 64.43, QED 0.18
Compound (SMILES): CCN(CC)CCOc1ccc(Oc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: DMUQAIDUAGFIRH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.51, ALogP 5.38, HBA 7, HBD 2, PSA 92.37, QED 0.32
Compound (SMILES): CCN(CC)CCOc1ccc(Oc2c(-c3ccc(OC)cc3)c(=O)oc3cc(OC)ccc23)cc1
InChIKey: LHQFNBQHGOEETO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.57, ALogP 5.99, HBA 7, HBD 0, PSA 70.37, QED 0.24
Compound (SMILES): CC(C)c1ccc(Oc2ccc(-c3cnc(-c4ccc(O)c(O)c4)o3)cc2)cc1
InChIKey: SMNPSNIKCRRGRF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 387.44, ALogP 6.34, HBA 5, HBD 2, PSA 75.72, QED 0.39
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC(=O)c4ccccc4)ccc3n2)cc1
InChIKey: KWNOBZXEHMMKES-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of Staphylococcus aureus SA-1199B NorA assessed as reduction in EtBr efflux measured over 5 mins by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 510.63, ALogP 6.77, HBA 6, HBD 0, PSA 60.89, QED 0.17
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(Br)ccc5OC(F)(F)F)CC4)cc3)cc2n1
InChIKey: NKNUSZHAFRORBJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 586.37, ALogP 5.9, HBA 6, HBD 3, PSA 119.23, QED 0.24
Compound (SMILES): COc1ccc(/C(CCCC(=O)O)=N/NC(N)=S)cc1
InChIKey: XKCHNBCAWVDHHO-RVDMUPIBSA-N
Target: Snake venom metalloproteinase neuwiedase (SINGLE PROTEIN), Bothrops pauloensis
UniProt: Q9I9R4
Assay: Inhibition of Bothrops pauloensis MP1 assessed as reduction in azocaseinolytic activity after 30 mins
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 295.36, ALogP 1.49, HBA 4, HBD 3, PSA 96.94, QED 0.4
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cc(=O)n(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
InChIKey: SGIFHWXZANTKIJ-NMOFPLQQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 539.7, ALogP 2.43, HBA 7, HBD 1, PSA 70.05, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RSKHAKDCRLZRNZ-IHVMIVBPSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human Keap1 (322 to 609 residues) by ITC method
Measurement: Kd = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 4114.39
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)N(C)C3)CC1
InChIKey: ZMLOIDIAUZDVQK-RDGATRHJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 419.62, ALogP 3.2, HBA 5, HBD 0, PSA 25.85, QED 0.76
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H](N)CCCNC(=N)N)c1.Cl.Cl.Cl
InChIKey: DQFTYFXYCJSVDC-ZSOSHZMMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 333.44, ALogP -0.02, HBA 4, HBD 7, PSA 152.9, QED 0.19
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: SAGHGQPVPDHSSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human MCF7 cell lysates after 24 to 48 hrs by ELISA
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 442.32, ALogP 3.41, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): CC1(Oc2ccc3[nH]nc(-c4cc(N5CCO[C@@H](CO)C5)ncn4)c3c2)CC1
InChIKey: NSBBQELLKVUGIG-CQSZACIVSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Km ATP LanthaScreen Assay: a) 400 nl of a 1:2.15 serial dilution of test compound (98 uM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well black, untreated plate. Control wells contain 400 nl of either DMSO or 400 nl of a known inhibitor in DMSO. b) 10 ul of a 2.5 nM LRRK2(G2019S mutation, GST-LRRK2(amino acids 970-2527)) enzyme solution in 1x assay buffer (50 mM Tris pH 8.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 2 mM DTT, 0.05 mM NaVO4) is added to all wells. c) A 30 minute room temperature incubation is followed by addition of 10 ul of 800 nM fluorescein labeled LRRKtide peptide substrate and 186 uM ATP solution in 1x assay buffer to all wells. d) After a 60 minute room temperature incubation, 20 ul of TR-FRET Dilution Buffer (Invitrogen PV3756B) containing 4 nM Tb-labeled anti-phospho LRRKtide antibody and 20 mM EDTA is added to all wells. e) Plates are incubated at room temperature for 1 hour and read on an Envision multi-mode plate reader with Lantha Screen settings.
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 381.44, ALogP 2.15, HBA 7, HBD 2, PSA 96.39, QED 0.7
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=C[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: VUBIZJDXVUWLKP-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by Alphascreen assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 456.01, ALogP 6.17, HBA 6, HBD 0, PSA 57.01, QED 0.44
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(c2ccccc2)c2ccccc2)c1
InChIKey: RZYRWEAZPQSSKX-QHCPKHFHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of p53 from MDM4 in human SHSY-5Y cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 530.59, ALogP 1.63, HBA 5, HBD 7, PSA 186.5, QED 0.14
Compound (SMILES): N[C@H](C(=O)Nc1cncc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIKey: LDJSWKGASXPZBP-QRKAHDCESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by mass spectrometric method
Measurement: IC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 622.11, ALogP 3.95, HBA 6, HBD 3, PSA 117.42, QED 0.35
Compound (SMILES): COC(=O)c1cc(C)nc2sc3cccc(OC)c3c12
InChIKey: KTXZNILFKIOHIZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 287.34, ALogP 3.55, HBA 5, HBD 0, PSA 48.42, QED 0.68
Compound (SMILES): C#Cc1cccc(OC(=O)c2c(C)oc3c2C(=O)c2ncccc2C3=O)c1
InChIKey: QLTSODXUGSJDJX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 357.32, ALogP 2.96, HBA 6, HBD 0, PSA 86.47, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)SC[C@H]3C(=O)O)cc2)cc1
InChIKey: GDZCDOSANCCHEG-JTHBVZDNSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.93, ALogP 5.22, HBA 4, HBD 1, PSA 81.4, QED 0.59
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)cc1
InChIKey: MTIWAQLYXOZHBE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 139.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 512.01, ALogP 7.4, HBA 5, HBD 3, PSA 92.08, QED 0.2
Compound (SMILES): CC(C)C(=O)N1CC2(C1)C(=O)N(Cc1nc3cc(Br)ccc3n1CCCCO)c1ccccc12
InChIKey: BUSNDKFBBCTEOC-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.45, ALogP 3.85, HBA 5, HBD 1, PSA 78.67, QED 0.48
Compound (SMILES): O=C1NC(=O)/C(=C/c2c(-c3ccccc3)[nH]c3ccccc23)S1
InChIKey: VTXZCJWCUYLGJK-GDNBJRDFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 320.37, ALogP 4.16, HBA 3, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): COc1cccc(N2CCN(/C(N)=N/C(=N)N)CC2)c1.Cl.Cl
InChIKey: SYVSFWNJLVYYFM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 0.03, HBA 3, HBD 3, PSA 103.96, QED 0.52
Compound (SMILES): Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NCc2cn(CC(=O)N3CCCC3)nn2)c(C)c1
InChIKey: BYQFCGILASXPBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase assessed as decrease in digoxigenin and biotin-dUTP incorporation in to DNA using poly(A)/oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 564.65, ALogP 4.56, HBA 9, HBD 2, PSA 138.06, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=N/O)c2ccc(Cl)cc2)ccc1O
InChIKey: PUJBPVDCVLBLON-SMFWIDLWSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.75, ALogP 3.95, HBA 4, HBD 2, PSA 62.05, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)n2cc(/C=C/C(=O)c3ccncc3)c3ccccc32)cc1
InChIKey: ZRKLDCJHWJOUQR-MDWZMJQESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 444.56, ALogP 5.47, HBA 5, HBD 0, PSA 69.03, QED 0.3
Compound (SMILES): CC(=O)NCc1c(S(=O)(=O)C(F)F)ccc(Oc2cc(F)cc(Cl)c2)c1Br
InChIKey: BEAZXDAWMOBRBS-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 486.69, ALogP 4.67, HBA 4, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)S/C(=N/c2ccccc2)N1Cc1ccncc1
InChIKey: SZKRQRUOZNLVLM-NFVLHAOASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by spectrofluorimetric analysis
Measurement: IC50 = 11210 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.46, ALogP 4.79, HBA 6, HBD 0, PSA 88.7, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cncc(-c3ccc(-c4ccc5c(c4)CN(C)C5=O)s3)c2)cc1
InChIKey: FGPFGNWDSPIDLZ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.59, ALogP 4.87, HBA 6, HBD 1, PSA 88.6, QED 0.42
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C1C(=O)NCCCCCCCC/C=C/CCCCC(=O)N1Cc1cc(F)c(F)c(F)c1
InChIKey: IKXAPNSFGNWURL-HWKANZROSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from recombinant human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL after 15 mins by fluorescence polarization assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 632.12, ALogP 7.98, HBA 3, HBD 3, PSA 102.5, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)C(NC(=O)c2cc(C(C)C)c(O)cc2O)C(C)C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: UQDNWIIFUMISMV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 725.27, ALogP 6.74, HBA 11, HBD 6, PSA 191.87, QED 0.09
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)Nc3ccc(Cl)cc3)C[C@@H]2C1
InChIKey: RZVLJBWQRHWEOY-DFLLQORBSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 570.47, ALogP 7.49, HBA 4, HBD 3, PSA 112.93, QED 0.28
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4cc(-c5ccccc5)nn4c3)nc12
InChIKey: QGBNJXVPDZGJPO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 340.39, ALogP 3.72, HBA 6, HBD 0, PSA 60.38, QED 0.49
Compound (SMILES): CCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)cc1
InChIKey: SFNMDOXBLCGZMQ-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 17.77 nM (pChEMBL 7.75)
Descriptors: MW 472.62, ALogP 3.41, HBA 7, HBD 2, PSA 107.53, QED 0.61
Compound (SMILES): Fc1ccc(-c2csc(N/N=C/c3ccc(N4CCCC4)cc3)n2)cc1
InChIKey: HISDHTBUJTUETE-LPYMAVHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 13109 nM (pChEMBL 4.880000114440918)
Descriptors: MW 366.47, ALogP 5, HBA 5, HBD 1, PSA 40.52, QED 0.51
Compound (SMILES): OC(Cn1ccnc1)c1cccc(Br)c1
InChIKey: IGDHDXHRVIRIFJ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.13, ALogP 2.38, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2ccc(C(=O)O)c2)cc(OC)c1C
InChIKey: UESGKRDOKUZTJZ-CPJSRVTESA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated followed by LPA addition by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 437.54, ALogP 4.88, HBA 5, HBD 2, PSA 80.92, QED 0.45
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccccc5Cl)c4)s3)ccc2C1=O
InChIKey: NXTIOMDFYIIJAY-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 496.01, ALogP 5.52, HBA 5, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): COc1cc(N2C(=O)/C(=C\c3ccccc3)C2(C(=O)NC(C)(C)C)c2cc(F)cc(F)c2)cc(OC)c1OC
InChIKey: YSHSBDFRRCDNHE-FSJBWODESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 536.58, ALogP 5.23, HBA 5, HBD 1, PSA 77.1, QED 0.33
Compound (SMILES): Cc1ccc(C)c(Sc2cc(C(=O)N3Cc4ccccc4C3)c(O)cc2O)c1
InChIKey: VGRIZWPTUZCUAA-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 391.49, ALogP 5.02, HBA 4, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): Cc1cc(-c2ccnc(C(F)(F)F)c2)cnc1[C@H](C)Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1
InChIKey: VEGVSWXRDQMNDE-MAUKXSAKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG level after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 486.5, ALogP 5.42, HBA 7, HBD 1, PSA 93.13, QED 0.5
Compound (SMILES): CC(C)S(=O)(=O)c1cn(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc12
InChIKey: OUSJMBYOCVWWHA-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.07, ALogP 4.31, HBA 7, HBD 0, PSA 91.03, QED 0.35
Compound (SMILES): O=C(O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIKey: ZUYIZUTYDFCUMM-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 278.33, ALogP 1.88, HBA 4, HBD 2, PSA 83.05, QED 0.9
Compound (SMILES): Cc1ccc(Nc2ccc(N3CC4CC(C3)N4)nn2)cc1
InChIKey: UFAMYOBUGVDTIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 281.36, ALogP 2.08, HBA 5, HBD 2, PSA 53.08, QED 0.9